matveev

progress (reading repository)
progress 1: Tailorization of ttfs-dev
progress 2: [985] electrostatic potential and electrostatic field
progress 3: [CVS] small things from CVS
progress 4: [990] MOLMECH optimization in internal coordinates
progress 5: NV: arrmat6 type added
progress 6: NV: VN computer
progress 7: NV: BUG: bug for diatomics fixed
progress 8: NV: update_hessian_iteration
progress 9: REGRESSION: NV: directaccess if quadrupels_reclength.ne.0
progress 10: NV+AM: if present(dvdrho) call MDA version
progress 11: NV: bcast_double2D(v) added
progress 12: NV: cosmetic in integral_calc_quad_2cob3c
progress 13: NV: SECOND DERIVATIVES
progress 14: GRID: dont fails on zero charge
progress 15: NV: 2nd of SECOND DERIVATIVES
progress 16: NV: cosmetic
progress 17: calc_xcks refactoring for IA64
progress 18: radial() refactoring for IA64 uses BLAS
progress 19: NoPFsP, NoPFxP, NoPFyP
progress 20: dont read/write namelistes in GXFILE
progress 21: refactor in memory version of chargefit rhs and perturbation theory
progress 22: fitcontract: dont use global prim_int_3c
progress 23: trivial: resolution for #include
progress 24: rename back vars to match the mayer version
progress 25: matrix_module: optional UPLO argument to pck/upck (NOT FINISHED)
progress 26: SO: strlen=256 make LEVEL longer
progress 27: SO: relfit_minexp relfit_maxexp input parameters
progress 28: SO: SpinOrbit:DKH1 (NOT FINISHED)
progress 29: SO: DKH1
progress 30: CG: eliminate vector irreps (NOT FINISHED)
progress 31: trivial: typo in optimizer output
progress 32: calc_primitives_and_contract: use arguments
progress 33: merge resolution in ./integral_calc_quad_2cob3c.f90
progress 34: DEBUG: disp(name,F) displays the matrix
progress 35: fit_coeff_ff_map: add next_ual pointer
progress 36: RENORM: renormalization of fit functions
progress 37: RELFIT: 1c approximation, split calc_primitives
progress 38: SHGI: yet another integral package
progress 39: SHGI: r2 integrals added
progress 40: SHGI: SO nuc integrals added
progress 41: SHGI: SO of s-fit added
progress 42: SHGI: SR nuc integrals added
progress 43: SHGI: SR of s-fit added
progress 44: SHGI: SO of r2-fit added, doP2IL() simplified
progress 45: SHGI: SR of r2-fit added, cleanup
progress 46: SHGI: shgi_drv_relfit(), SO sign changed
progress 47: SHGI: renamed, build procedure
progress 48: SHGI: timers added
progress 49: SHGI: use range max(LA,LB) .. LA+LB
progress 50: RELFIT: dont call the old version
progress 51: SHGI: RELFIT: do not compile old relfit ints
progress 52: SHGI: cleanup, rm unused code
progress 53: SHGI: insert path to the ./shgi directory
progress 54: RELFIT: selection rules for exponents
progress 55: RELFIT: selection rule with Z
progress 56: trivial: unused variable
progress 57: trivial: rm debug print
progress 58: trivial: comment added
progress 59: trivial: rm prints
progress 60: trivial: rm debug prints
progress 61: trivial: declare args in one place
progress 62: RELFIT: unifying interface signatures
progress 63: CPP: FPP_TIMER_VALUE() retruns time
progress 64: QFNAME: use refcount to handle multiple inits/dones
progress 65: FITTRAFO: two modes for 3c-ints: KIJ and IJK
progress 66: FITTRAFO: require IJK mode for 3c explicitely
progress 67: FITTRAFO: depend on op_FitTrafo not on op_BackTrafo
progress 68: FIXME: ABORT if entering wrong code
progress 69: FIXME: dont initialize prim_ints (still disbaled)
progress 70: merge resolution for 'dont initialize prim_ints'
progress 71: SB: duplicate declaration removed
progress 72: SB: interface for main_integral
progress 73: SO: do trafo in Vnuc+Vcoul
progress 74: trivial: rm unnecessary ewaldpc_module import
progress 75: SHGI: provide interface for NUC ints
progress 76: SHGI: use it for FinNuc (more cases wanted)
progress 77: RELFIT: rm calls to old relfit
progress 78: trivial: rm debug prints
progress 79: trivial: rm debug prints
progress 80: ALTIX: MPI and MKL
progress 81: NV: assert allocation
progress 82: NV: alloc extended
progress 83: NV: interface moved to interface module
progress 84: NV: depsMDA for dvdro case
progress 85: NV: contribs from different partners
progress 86: build: version V3.0.39, do not define WITH_SRC_VERSIONS
progress 87: NV: call to response  pw91 (ugly)
progress 88: OLDLCGTO: rm ancient code
progress 89: DEBUG: disp() shows first 3 and last 3 rows/columns
progress 90: RELGRAD: do anticommutator of symmetric matrices in on MM
progress 91: MM: rmatrix alloc/free many
progress 92: SHGI: 2c coulomb integrals
progress 93: SHGI: trivial, cleanup
progress 94: SHGI: move optional "harmonics" into negative index range
progress 95: RELTRAFO: rm unused code
progress 96: CONTRACT: trivial cleanup
progress 97: CONTRACT: use same code for SR and SO
progress 98: MM: add DSYEV and DSYGV eigensolvers
progress 99: MM: add generics for real matrices
progress 100: RELTRAFO: make read_ham and frieds public
progress 101: RELTRAFO: deliberate syntax error for old SO
progress 102: dimensions: calculate them also in NR/SR case
progress 103: RELGRADS: so far just an alternative SR reltrafo
progress 104: ORBITAL: introduce global keywords RE,IM,UP,DN
progress 105: RELTRAFO: generalized eigenvalue solver
progress 106: ORBITAL: single storage array for spinor gradients
progress 107: ORBITAL: simplify the logic: orbitalstore_initialized
progress 108: ORBITAL: make spinor_grads a pointer, clean up
progress 109: ORBITAL: spinor_grads in memory for GGA
progress 110: ORBITAL: rm some OLD_STAFF
progress 111: ORBITAL: make parameters VALUE, DX, DY, DZ global
progress 112: ORBITAL: add timers, initialization
progress 113: ORBITAL: add timers, initialization (resolution)
progress 114: ORBITAL: trivial, rm unused vars
progress 115: ORBITAL: new code for spinors
progress 116: ORBITAL: dont init, fix the subs
progress 117: INTEGRAL: do not initialize normal ints
progress 118: DENSITY: dont use pointers (SO only)
progress 119: RELTRAFO: do the momentum basis new way
progress 120: NV: print_matrix corrected
progress 121: NV: BUG fixed for dervs core contrib
progress 122: NV: ca_dervs remap BUG fixed
progress 123: NV: CSHGGb=CSHGGa, CSHGaGb=-CSHGGa: connected bug fixed
progress 124: NV: cosmetic changes
progress 125: NV: cpks_noxc swich for xalpha
progress 126: NV: 3D cpks 2D cpks3c
progress 127: NV: 3D cpks 2D cpks3c (2)
progress 128: NV: 3D cpks 2D cpks3c (3)
progress 129: NV: 3D cpks 2D cpks3c (4)
progress 130: NV: cpks GGA
progress 131: NV: 3D cpks 2D cpks3c (5)
progress 132: NV: 3D cpks 2D cpks3c (6) and some extention for GGA cpks run
progress 133: NV: dervs_totalsym_fit statments commented
progress 134: NV: gradient_fit allocatable
progress 135: NV: used for degubg dervs_totalsym_fit commented
progress 136: NV: used for debug dervs_totalsym_fit commented
progress 137: NV: dervs_totalsym_fit used for debug commented
progress 138: NV: more use of epealloc_stat
progress 139: dimensions: calculate them also in NR/SR case (1)
progress 140: ELIMINATE: simplify elimination of empty irreps
progress 141: DIPOLE: store symmetrization coeffs in symmetry_data_module
progress 142: BUGFIX: point charges, SO, parallel run
progress 143: dimensions: calculate them also in NR/SR case (2)
progress 144: SHGI: IS_ON() instead of IAND
progress 145: BUG: equivalent atom 2 runs to ua2%N_equal_atoms
progress 146: NV: (am) set integralpar_ if update_hessian_iteration.ne.0
progress 147: optimizer: cosmetic
progress 148: NV: (am) alloc_sta NV way
progress 149: NV: do not divide by update_hessian_iteration (!)
progress 150: NV: (am) hessia and frequency logic
progress 151: NV: bug with position of i_cpks=0 fixed (1156)
progress 152: NV: bug with allocation dervs_cartesian fixed (1157)
progress 153: NV: update with auxilary dervs_w and grads_w (1158)
progress 154: NV: bug fixed for dervsw (1159)
progress 155: NV: working for H2H+c2v (1160)
progress 156: NV: dervs_xc average bug fixed (1161)
progress 157: NV: cosmetic changes (1162)
progress 158: NV: cosmetic changes (1163)
progress 159: NV: extension to spin polirized case (1164)
progress 160: NV: extension to spin polirized case (1165)
progress 161: BUG: alloc_stat(5)=1 too early
progress 162: dVdrho: restore WITH_RESPONSE=0 build
progress 163: SHGI: uas=>unique_atoms
progress 164: FINNUC: old and not used finite_or_point removed
progress 165: rm deprecated and unused code
progress 166: SHGI: added local part of pseudopotential
progress 167: BESSEL: use one implementation
progress 168: BESSEL: rm unused variables
progress 169: BESSEL: bessel2 dosnt need vectors
progress 170: SHGI: shgi_pseu0 wil be for local part only
progress 171: SHGI: D,D2 renamed to XD,XD2
progress 172: BESSEL: ABORT if n is out of range
progress 173: BESSEL: dont use global rka,rkb,argsum
progress 174: BESSEL: dont use global argab,expab
progress 175: BESSEL: dont use global t_1
progress 176: BESSEL: dont use global rk_1,alpha_1
progress 177: INTEGRALS: initialize expmax at one place
progress 178: PSEUDO: SHR_X2Ps -- angular part for PP
progress 179: CONSTANTS: extend double factorial
progress 180: SHGI: trivial, DPRINT and whitespace
progress 181: SHGI: non-local PP added
progress 182: BESSEL: dont execute setup if already called
progress 183: SHGI: call bessel_setup when used w/o old PP
progress 184: SHGI: set Z=0 for PP, as it is in the local part
progress 185: SHGI: NUCL and PSEU, add to NUCL if asked.
progress 186: SHGI: order of PP summation, small first
progress 187: INTEGRALS: trivial dont compile dead code
progress 188: SHGI: use temporary XC(3)
progress 189: SHGI: separate PP code into a sub
progress 190: SHGI: trivial clean up
progress 191: BESSEL: make bessel2 public REQUIRED for new PP
progress 192: INTEGRAL: unwind PP, REL, TIMP logic
progress 193: INTEGRALS: control PP calculation by argument
progress 194: SHGI: raise LC only if required
progress 195: SHGI: determine range for YS safely
progress 196: SHGI: dont check is_on twice
progress 197: SHGI: separate timing into a sub
progress 198: PSEUDO: failsafe for negative LPNUM
progress 199: NV: epe working with old integrals (1206,1207)
progress 200: NV: dont print grads_cartes if not allocated (1208,1209)
progress 201: R2: dont use pointer for scalar r2_ch
progress 202: EPE: dont use n_c_expua, dont read/dump it
progress 203: AG: XSF output (1)
progress 204: AG: XSF output (2), make public
progress 205: NV: no shutdouwn for epe lattice calculations (1212)
progress 206: NV: more alocation control statements (1213,1214)
progress 207: NV: prints commented (1166)
progress 208: INTEGRALS: (private) add PP timers
progress 209: SHGI: optional FAC to SHR_YLSv
progress 210: SHGI: shgi_shr contains new subs from solhrules
progress 211: PSEUDO: use triple derivatives for nl-PP with LG=0
progress 212: PSEUDO: shgi_pseu_set_c gets LG=0 input
progress 213: SHGI: shgi_shr trivial cleanup
progress 214: PSEUDO: LG dimension first
progress 215: EIGEN: fallback to RSG if no shifting in serial
progress 216: EIGEN: use LAPACK eigensolver in NR,SR
progress 217: EIGEN: trivial cleanup
progress 218: echo_input_module: yet another real format=4
progress 219: SO: echo relfit_ vars properly
progress 220: SO: default to EIS=LAPACK
progress 221: GTEN: rm unUSED staff
progress 222: SR: use LAPACK eigensolver in trafos
progress 223: SR: comment unused subs in relativistic_trafo_module
progress 224: SHGI: SHR_PR2Ls double product rule presering order L
progress 225: SHGI: use PR wrt A and B and sum over MP
progress 226: SHGI: trivial, integer constants
progress 227: SHGI: nuclear gradients
progress 228: SHGI: SHR_doPR2Ls, a generic PR driver
progress 229: SHGI: G2P, storage for the angular part of nl-PP
progress 230: SHGI: trivial, rm unused code
progress 231: SHGI: whatis, setif added
progress 232: SHGI: IXEQY options to count non-eqv centers
progress 233: SHGI: use IXEQY instead of logicals
progress 234: SHGI: trivial, rm unused loop
progress 235: SHGI: inline documentation
progress 236: EFM: trivial, rm commented code
progress 237: INTEGRAL: added interfaces to _calculate_grads
progress 238: ss_calc: trivial def.h
progress 239: ll_calc: trivial def.h
progress 240: EFM: comments only
progress 241: SHGI: upadd2c accepts optional factor
progress 242: SHGI: doRadAng2 works for LLA > LA
progress 243: SHGI: GRPSEU for grads of PP
progress 244: SHGI: shgi_gr_pseu0 for local part of PP
progress 245: SHGI: AEXP, BEXP and timings also for PP grads
progress 246: SHGI: dont assume LLA=LA, LLB=LB in doPQ2
progress 247: SHGI: shgi_gr_pseu invokes grads for loc- and nl-PP
progress 248: SHGI: doRadAng2 accepts optional factor
progress 249: SHGI: shgi_gr_pseu_set_c computes the ang part of nl-PP
progress 250: SHGI: shgi_sym.f90 for symmetry related staff
progress 251: SHGI: shgi_sym_gr_add to store the grads
progress 252: SHGI: shgi_gr_pseu_set_c debug prints ang part
progress 253: PSEUDO: control PP gradients by argument
progress 254: EFM: (questionable) in C1 fix eigenvectors
progress 255: SHGI: trivial, debug print in _xeqy
progress 256: SHGI: trivial, cosmetic in shgi_gr_pseu_set_c
progress 257: SHGI: shgi_gr_pseuL computes grads of nl-PP
progress 258: INPUT: trivial, rm debug prints, formatting
progress 259: SHGI: trivial, rm debug prints in shgi_gr_pseu
progress 260: SHGI: trivial, cosmetic in shgi_drv
progress 261: SHGI: shgi_gr_drv works with PP
progress 262: SHGI: make gradient driver shgi_gr_drv public
progress 263: SHGI: always call shgi ints
progress 264: SHGI: call the int and grads drivers for PP
progress 265: SHGI: add shgi_shr and shgi_sym
progress 266: EFM: trivial, rm unused vars and code
progress 267: EFM: multiplicities retruns an array
progress 268: SYM: fix output of multiplicities
progress 269: SHGI: dont print timings too often
progress 270: SHGI: shgi_gr_store separated
progress 271: SHGI: shgi_sym_gr_sto calls _rot and _add
progress 272: PSEUDO: WITH_OLD_PSEUDO 1
progress 273: SHGI: shgi_gr_drv wants the storage for grads passed
progress 274: SHGI: if UA and PP store PP-grads only if this is PP
progress 275: SHGI: call shgi_gr_drv only if PP present
progress 276: SHGI: if REL call shgi_gr_drv with different storage for PP
progress 277: RENORM: undo, since not implemented for grads
progress 278: PSEUDO: WITH_OLD_PSEUDO 2
progress 279: PSEUDO: dont print timings in xx_calculate
progress 280: INTEGRAL: dont print timings in integral_calc_quad_2cob3c
progress 281: BESSEL: BUGFIX, values of the bessel func at z>16 were negative
progress 282: GAUSSQ: Gauss-Hermite Quadrature weights
progress 283: GAUSSQ: Tabulated Gauss-Hermite Quadrature weights
progress 284: GAUSSQ: rm negative zeros
progress 285: DEBUG: more digits in show() for real matrix
progress 286: BESSEL: use GAUSSQ, order of quadrature preserved
progress 287: INCLUDE: FPP_TIMER_SLICE returns last time slice, use after _STOP
progress 288: BESSEL: EXPERIMENTAL, take factor k^l out of Q ints
progress 289: BESSEL: optimize bess() func
progress 290: SHGI: rm warning about same centers
progress 291: SHGI: decrease the frequency of timings
progress 292: SHGI: shgi_cntrl contains controls
progress 293: SHGI: shgi_cntrl contains ONLY controls
progress 294: SHGI: paranoia: NOT(-1) is always zero?
progress 295: SHGI: SPLIT, shgi_rad to contain radial parts
progress 296: SHGI: SPLIT, shgi_rad contains ONLY the radial stuff (unmodified)
progress 297: SHGI: SPLIT, shgi imports controls from shgi_sntrl
progress 298: SHGI: SPLIT, move timers here to be visible everywhere
progress 299: SHGI: SPLIT, shgi_rad is more or less self-contained
progress 300: SHGI: SPLIT, import radial functions from shgi_rad
progress 301: SHGI: SPLIT, 2cob3c imports controls from shgi_sntrl
progress 302: BESSEL: inline docu for bess function
progress 303: BESSEL: comments on the quadrature orders
progress 304: BESSEL: PRIVATE, timers for type-2 ints
progress 305: BESSEL: EXPERIMENTAL, extract z^L from bess, and k^L from Q2
progress 306: BESSEL: get rid of global lmahi,lmalo
progress 307: BESSEL: callect all powers due to R^n, and bess functions
progress 308: BESSEL: declare bess func PURE and ELEMENTAL, use it in ptprep
progress 309: SHGI: SPLIT, add forgotten shgi/shgi_rad.o to .o files
progress 310: BESSEL: undo BESSEL: PRIVATE, timers for type-2 ints
progress 311: SHGI: documetation, bits and pieces
progress 312: AS: EPE energy and gradients were directed also in output (1321)
progress 313: AS: a bit strange correction to force to work "write" operator (1322)
progress 314: AS: Correction of possible error arrising from convertion integer to real (n_elec) (1323)
progress 315: AS: use interfaces was included (1324)
progress 316: AS: small modifications were done (1325)
progress 317: AS: comments were added (1327)
progress 318: AS: small correction (1328)
progress 319: AS: interface for QM/MM (1329)
progress 320: AS: Point charges were included in solvent model (1330)
progress 321: AS: New QM/MM model to calculate solvent or for "pseudobond" approach (1326)
progress 322: MAKEFILE: switch to old ints and new pp, vers++
progress 323: SHGI: BUGFIX, lhs of assignment was larger than rhs, SIGSEGV
progress 324: BUILD: restore WITH_MOLMECH=0 build
progress 325: warnings: in ll_calculate_grads_module rm unused vars
progress 326: NV: overlap dervs remap bug fixed (1335)
progress 327: NV: new key to check ewpc dervs (1336)
progress 328: NV: cosmetic changes (1337)
progress 329: NV: changes for spin polarized dervs calculations (1338)
progress 330: NV: changes for ewpc dervs calculations (1339)
progress 331: NV: changes for ewpc calculations (1340)
progress 332: NV: changes to activate calculations with EPE PCs (1341)
progress 333: NV: update (1343)
progress 334: NV: f95 files to be deleted on clean (1344)
progress 335: NV: cosmetic changes (1345)
progress 336: NV: changes for spin polirized calcs (1346)
progress 337: NV: changes  to activate EPE calculations (1347)
progress 338: NV: changest to activate calc with EPE PC (1348)
progress 339: NV: ->alloc_stat(78) (1350)
progress 340: NV: dervs dealocation  bug fixed (1351)
progress 341: NV: memlog statements added (1352)
progress 342: NV: memlog statements added (1353)
progress 343: NV: update with full suite of memlog statements (1354)
progress 344: NV: update with full suite of memlog statements (1355)
progress 345: NV: update with full suite of memlog statements (1356)
progress 346: NV: update with full suite of memlog statements (1357)
progress 347: NV: update with full suite of memlog statements (1358)
progress 348: FINNUC: finite nucleus for NR, SR
progress 349: DEBUG: dump rel factors if NaNs in exchange
progress 350: EXCHANGE: FIXME, avoid NaNs in rel factors
progress 351: XC: use variable longtrans instead of constant
progress 352: XC: add revPBEx keyword
progress 353: PLOT: get rid of msgtag_orb_plot_fit_sent and related logic
progress 354: PLOT: simplify communication logic
progress 355: PLOT: use grid_module only where needed
progress 356: PLOT: oplot_*write only will deal with tapes
progress 357: NABOR: use IO to print to
progress 358: NABOR: SYMM_NABOR allocates the flat array for UAs
progress 359: PLOT: trivial align public:: statments
progress 360: PLOT: trivial vec_length_act -> vla
progress 361: PUN: GAMESS-UK style punch file
progress 362: PUN: make NABOR optionally print coordinates to punchfile
progress 363: PUN: title has one record
progress 364: PLOT: rm unused debug sub
progress 365: PLOT: use GAMESS-UK punchfile output
progress 366: PLOT: use same file for output, add titles to orbitals
progress 367: COMM: debug prints on receive
progress 368: PLOT: use negative handler to avoid IO on slaves
progress 369: PLOT: trival zero AFTER chacking alloc_stat
progress 370: PLOT: title for geoemtry section
progress 371: PLOT: declare arrays as allocatable when possible
progress 372: main_slave: rm unused variable
progress 373: PLOT: use msgtag only where needed
progress 374: PLOT: close file at the VERY and in case of multiple maps
progress 375: PLOT: use generic xc_functionals for XC maps
progress 376: PLOT: use commpack_module only where needed
progress 377: PLOT: use comm_module only where needed
progress 378: PLOT: use orbital_plot_module only where needed
progress 379: PLOT: use machineparameters_module ...
progress 380: PLOT: use density_calc_module ...
progress 381: PLOT: use datatype, type_module
progress 382: PLOT: rm commented code
progress 383: PLOT: new defaults for bounding box
progress 384: PLOT: use orbital_module
progress 385: PLOT: use eigen_data_module
progress 386: PLOT: use occupied_levels_module
progress 387: PLOT: use fit_coeff_module
progress 388: PLOT: use input_module
progress 389: PLOT: use filename_module
progress 390: PLOT: use operations_module
progress 391: PLOT: grid make 3d debug prints
progress 392: PLOT: make vec_length local and phi_help automatic
progress 393: TASKS: make task=singl,prop work also
progress 394: STRINGS: make tolower, toupper public
progress 395: NV: changes to activate calculations with epe PCs (1342)
progress 396: NV: allocstat(141) (1406)
progress 397: NV: update: MEMLOG and alloc_stat (1407)
progress 398: RELTRAFO: BUGFIX in SR, wrong offset in in-mem version?
progress 399: NV: comments deleted (1349)
progress 400: INTEGRAL: main_integral(context), add input arg
progress 401: INTEGRAL: sndrcv_eigvec_vir() from par. context, and trace outputs
progress 402: INTEGRAL: gradient_data_shutdown() MAYBE called from parallel context, but not yet
progress 403: trivial: use only, and comments in main_slave
progress 404: INTEGRAL: secder_add_ch_grads() is just a piece of code
progress 405: INTEGRAL: BUGFIX, IMAST context not same as IPARA
progress 406: SNDRCV: fit_coeff_sndrcv() to be called from parallel context
progress 407: INTEGRAL: main_integral and fit_coeff_sndrcv called from parallel context window
progress 408: INTEGRAL: gradient_sndrcv_fit_ch() and extend parallel context window in main_gradient
progress 409: INTEGRAL: relativistic_gradient_calc called from parallel context in main_gradient
progress 410: INTEGRAL: grad_solv_calculate now runs in par. context
progress 411: INTEGRAL: gradient_sndrcv_3c called from parallel context
progress 412: INTEGRAL: cpks_g4constructs, main_integral, eigvec_vir_dealloc, from par. context
progress 413: INTEGRAL: main_gradient mv common code out of if/else
progress 414: INTEGRAL: call cleanup subs in main_gradient from par. context
progress 415: CLEAN: rm commented dead code
progress 416: CLEAN: rm old SO code
progress 417: CLEAN: in xpack rm commented dead code
progress 418: CLEAN: rm unused dead code
progress 419: CLEAN: rm unused staff
progress 420: CLEAN: add comments and clean
progress 421: CLEAN: rm aborted msgtags
progress 422: SNDRCV: sndrcv_eigvec_vir() can be called from parallel context
progress 423: DEBUG: report the name of wrong msgtag from main_slave
progress 424: dimensions: use REFCOUNT
progress 425: RELGR: derivatives of kinematic factors
progress 426: RELGR: dont use spin_orbit_module
progress 427: BCAST: dont use legacy bcast_cmatrix(STAT=...)
progress 428: BCAST: dont provide legacy bcast_cmatrix(STAT=...)
progress 429: RELGR: dont pre-compute file names
progress 430: RELGR: filenames: append real/imag to base names
progress 431: IO: 3D verison for read/write_buffer
progress 432: noop: rm commented dead code
progress 433: CLEAN: rm commented dead code
progress 434: IO: dont use readwriteblocked monster
progress 435: noop: def.h in quotes
progress 436: RELGR: integer MODE and is_on/whatis
progress 437: IO: write_buffer(file_name,...) shortcut
progress 438: IO: use read/write_buffer
progress 439: IO: in rel grads use read/write_buffer
progress 440: IO: in rel trafo dont use legacy read/write_buffer
progress 441: IO: rm legacy read/write_buffer
progress 442: XPACK: export pck/upck_double_arr( v(*), siz ) via interface
progress 443: BCAST: export bcast( v(*), siz ), use it by 123D bcasts
progress 444: BCAST: bcast_tofile_123D use same base and renamed
progress 445: IO: cmatrix, rmatrix, rdmatrix, reads and writes, use names instead IDs
progress 446: IO: cmatrix, rmatrix, rdmatrix, reads and writes, (2)
progress 447: IO: read_smatrix/amatrix for symmetric/assymmetric readwriteblocked
progress 448: RELGR: use back_trafo_tapes for reading
progress 449: IO: export readwriteblocked read_smatrix
progress 450: RELTRAFO: new read_ham doesnt need open/close, use same IO
progress 451: IO: BUGFIX: use inp args in serial run, dont use uninites vars
progress 452: IO: check the second optional
progress 453: QFNAME: in qfilename do init if not yet inited
progress 454: RELGR: add pack/unpack for type(rmatrix)
progress 455: RELGR: broadcast overlap and forw/back matrices for gradients
progress 456: CLEAN: rm prints in io.f90
progress 457: CLEAN: rm print in read_ham, rel. trafo module
progress 458: IO: BUGFIX, in geo. opt. we overwrite files
progress 459: CLEAN: rm unused subs from relativistic_trafo_module
progress 460: CLEAN: rm debug prints in read_smatrix/amatrix
progress TAG V3_0_40_CVS_2005-10-05
progress 461: IO: rm debug arg and prints from readwriteblocked
progress 462: trivial: def.h at usual place
progress 463: IO: use consistently read/write_buffer for rel. eigenvalues
progress 464: IO: read/write_buffer dens. mat. pmunu
progress 465: IO: read/write_buffer use one record for whole buffer
progress 466: IO: dont use readwriteblocked_give_iounit
progress 467: IO: dont export readwriteblocked_give_iounit
progress 468: RWB: unexport readwriteblocked open/closewrite
progress 469: RELGR: setup/close_dimensions do projection array
progress 470: RELGR: comments only
progress 471: RELGR: rename DIAG to ERm2 = E/R^2 in reltrafo.f90
progress 472: RELGR: rename DIAG to ERm2 = E/R^2 in relgrads.f90
progress 473: RELGR: kinematic derivatives with p2 input
progress 474: RELGR: kinematic derivatives in rdmatrix arrays
progress 475: RELGR: RPT_weight for tilde operators
progress 476: RELGR: save Nuc and PVSP in mom space for grads
progress 477: RELGR: DKH2 in one matrix multiplication
progress 478: MM: diag() extracts diagonal of a matrix
progress 479: MM: assign operator(=) for rdmatrix = array(:)
progress 480: RWB: add timers to classic readwriteblocked
progress 481: MM: mult for rdmatrix, rm unused exports, cleanup
progress 482: DEBUG: decrease num of mat. el. shown
progress 483: DEBUG: show(name,vec) show(name,vec1,vec2)
progress 484: CLEAN: rm unused debug sub show_ham()
progress 485: DMAT: gendensmat_tot computes dmat. for one irrep
progress 486: RELGR: use gendensmat_tot in rel. grads.
progress 487: RELGR: pointer to a single real is ugly anyway
progress 488: RELGR: use integer constants for kinematic factors
progress 489: RELGR: formatting
progress 490: EWPC: local copy of ewpc_n to avoid ifdefs
progress 491: NV: changes to activate calculations with epe PCs (1342)
progress 492: SHGI: add up NUCL attraction (instead of 1342)
progress 493: HFC: rm unused inports
progress 494: HFC: import only the required staff
progress 495: HFC: args for read_buffer
progress 496: NV: types extended (1504)
progress 497: NV: extended for gga dervs (1505)
progress 498: NV: modified to check gga dervs (1506)
progress 499: NV: dervs functionality restored (1507)
progress 500: NV: correction for previous version to restore dervs functionality (1508)
progress 501: NV: code commented with it dervs do not work (1509)
progress 502: NV: diag from matrix_methods redirected to dummy (1510)
progress 503: SHGI: GRNUCL and GRPSEU
progress 504: SHGI: add timer for D3Av
progress 505: SHGI: rm refs to unused D2A
progress 506: SHGI: in SHR use lof(LM) = L of that LM
progress 507: SHGI: sort() sorts an integer array
progress 508: SHGI: rm unused SHR_D2A{s,v}
progress 509: SHGI: asort() sorts in ascending order
progress 510: SHGI: perm() computes the permutation for reshape
progress 511: SHGI: SHR_PREFER_SCALAR for testing
progress 512: SHGI: alternative for triple SH-derivatives (off)
progress 513: SHGI: XD4Av computes quadruple SH-derivatives
progress 514: SHGI: rm duplicate call to XD3Av
progress 515: SHGI: SHR_D3Av(N,...) is a sub for N=1 and N>1
progress 516: SHGI: alternative SHR_D3Av(N,...)
progress 517: SHGI: SHR_D4Av(N,...) exports quadruple SH-derivs
progress 518: SHGI: loops over LM with use of lof(LM)
progress 519: SHGI: introduce LD (fourth)
progress 520: SHGI: another use of lof(LM)
progress 521: SHGI: doKL a laplacian, use doP2SL instead
progress 522: SHGI: X4,S4,K3 add fourth ang. mom. LD
progress 523: SHGI: comments only
progress 524: SHGI: SHR_YLSv more than one raised gradient
progress 525: SHGI: BUGFIX, XD4Av and SHR_D4Av didnt init all of it
progress 526: SHGI: trivial, N == size
progress 527: SHGI: use linear dependence of grads
progress 528: SHGI: SRGR, gradients of SR mat. el.
progress 529: SHGI: DEBUG, initialize with NaNs if in doubts
progress 530: INTEGRAL: use SHGI for NUC, SR, and PP ints and grads
progress 531: SHGI: always call SHR_D4Av, no copy in/out
progress 532: SHGI: use linear dependence of SR grads
progress 533: SHGI: XD3C computes triple derivatives of C(lma)
progress 534: SHGI: XD4Av calls ZD3Av
progress 535: SHGI: innermost loop in XD4Av and ZD3Av
progress 536: SHGI: reorder loops
progress 537: SHGI: screening by diff rule
progress 538: SHGI: XD2C double differential rule
progress 539: SHGI: restore XD3Av as a wrapper for ZD3Av
progress 540: SHGI: fallbacks from SHR_D4Av to SHR_D3Av
progress 541: SHGI: in XD4Av and in ZD3Av use the symmetry of derivatives
progress 542: SHGI: SPLIT, shgi_common holds angular factors
progress 543: SHGI: SPLIT, shgi_pseudo and shgi_utils
progress 544: SHGI: PSEUDO global vars into shgi_pseudo.f90
progress 545: SHGI: FINNUC, also grads of SR ints
progress 546: SHGI: is_on(A,B) == is_on(A) && is_on(B)
progress 547: SHGI: shgi_nuc_rel does NUC and SR together
progress 548: SHGI: make YL global
progress 549: SHGI: GRNUSR separate storage for SR grads
progress 550: SHGI: use permutation symmetry in D3A, D4A, another way
progress 551: SHGI: SHR_PR2v for double product rule
progress 552: SHGI: doD3F, doD4F similar to doD3S, doD4S
progress 553: SHGI: shgi_nuc_rel without use of YS ang. factor
progress 554: SHGI: shgi_gr_nuc_rel without use of GS ang. factor
progress 555: SHGI: call shgi_gr_nuc_rel for NUC and SR grads together
progress 556: SHGI: CLEAN, rm debug check, fails if IL larger then 1+LL
progress 557: SHGI: in doD3F, doD4F, doD3S, doD4S select only suitable orders
progress 558: SHGI: _nuc_rel optionally copute only NUC or only SR
progress 559: SHGI: only do angular factor for RelFit or PPs
progress 560: SHGI: XD4Av is a wrapper for ZD4Av
progress 561: SHGI: fifth LM-dimension to YL
progress 562: SHGI: ZD5Av and wrapper XD5Av
progress 563: SHGI: rename _nuc_rel to shgi_rel_nuc
progress 564: SHGI: mv doD3F, doD4F, doD3S, doD4S to utils
progress 565: SHGI: SPLIT shgi_relfit with original set of subs
progress 566: SHGI: SPLIT shgi_relnuc with subs for SR run
progress 567: SHGI: SHR_D5Av computes angular part of 5-der
progress 568: SHGI: doD5S computes 5-index overlap
progress 569: SHGI: X5, S5, K4 get another dimension for sec der
progress 570: SHGI: doD5F for 5-der of F(omega^2/2)
progress 571: SHGI: indices for GW and GD grads
progress 572: SHGI: in shgi_rel_gr_nuc use GW and GD abstraction
progress 573: SHGI: shgi_gr_wd_to_ab transforms GW and GD to GA, GB, and GC
progress 574: SHGI: addgr -> shgi_gr_wd_to_ab
progress 575: SHGI: first do GW and GD then convert to GA, GB, GC
progress 576: SHGI: INTERFACE changed, pass unique atoms by arg
progress 577: INTEGRAL: do nothing case in calc_prim_shgi for solvation
progress 578: CLEAN: print out of place
progress 579: AS: Output of the total energy to flepo file (1587)
progress 580: AS: nothing interesting (1588)
progress 581: AS: now you can use unit hessian even if your geometry step in not first (1589)
progress 582: AS: to calculate solvent effect with molmech (1590)
progress 583: AS: Small modification, again for solvent effect (1591)
progress 584: AS: Correction of 3-body term to be able to treat new boundary description (1592)
progress 585: AS: some print operators were deleted (1593)
progress 586: AS: two doubtful lines were commented in (1594)
progress 587: AS: small modification, not my (1595)
progress 588: AS: just to avoid merging (1596)
progress 589: AS: nothing (1597)
progress 590: AS: small changes (1598)
progress 591: AS: calculation of solvent effect (PCM) with molmech (1599)
progress 592: AS: extending QM/MM interface to perform separate optimization of the QM part (1600)
progress 593: AS: adding new conditions to garanty correct ParaGauss finishing (1601)
progress 594: AS: modification connected with necessity to calculate matrix gradients in parallel (1602)
progress 595: AS: output PDC in special file for MM calculations (1603)
progress 596: AS: attempt to create special optimizer directory for MM run (1604)
progress 597: AS: modification done to run new QM/MM option (1605)
progress 598: AS: small corrections (1606)
progress 599: AS: new integrals for solv gradients, which account for MM environment (1607)
progress 600: AS: new qmmm interface and parallel calculation of solvent matrix gradients (1608)
progress 601: AS: small modifications to avoid compilation problems (1609)
progress 602: AS: fixed PC option was included and parallel calculation of solvent matrix (1610)
progress 603: AS: fixed PC option was included for solvent effect (1611)
progress 604: AS: fixed PC option was included for solvent effect (1612)
progress 605: AS: QMMM interface was a bit modified (1613)
progress 606: AS: new files in molmech directory were included (1614)
progress 607: GRADIENTS: FIX for SIGSEGV, came with 1507 in debug prints
progress 608: CPKS: FIX for SIGSEGV somwhere in debug prints
progress TAG V3_0_40_CVS_2005-11-07
progress 609: SHGI: BUGFIX for VEE, precompute ang. fac.
progress 610: IO: BUGFIX, in bLS files read/write a single record
progress 611: IO: cmatrix, rmatrix, rdmatrix, reads and writes, BUGFIX for spelling
progress 612: SHGI: in _relnuc grFS does prod. rule for grads
progress 613: SHGI: ABC into the name of subs that deal with 9 grads
progress 614: SHGI: nuclear grads until last in W,D coordinates
progress 615: SHGI: in utils two trivia
progress 616: BUGFIX: for assert alloc_stat(1).eq.1 in density_calc_module
progress 617: INTEGRAL: BUGFIX, use SHGI for NUCL if VEE
progress 618: CLEAN: ss calc grads rm unused vars
progress 619: CLEAN: SECDER rm debug prints in integral_calc_quad_2cob3c
progress 620: CLEAN: in symm_adapt_module rm commented code
progress 621: INTEGRAL: symadp2c, symadp3c do the symmetry adaption
progress 622: SYMM: SO symm adapt separate subs for 2c, 3c, 2cv, 3cv ints
progress 623: SYMM: rm symadapt_add_nottotalsym, generalize symadapt_add_totalsym
progress 624: INTEGRAL: common CONTRACT, SYMMETRIZE pipeline for all ints
progress 625: resolution: in int_data_2cob3c_module rm deallocate_contracted
progress 626: resolution: fixed_pc and contrsym
progress 627: INTEGRAL: in prim_int_store rm unused typeassoc
progress 628: OUTPUT: output SCF energy differences
progress 629: SHGI: CLEAN shgi_sym
progress 630: SHGI: second derivatives of NUC and SR
progress 631: CLEAN: mv if out of DO-loop
progress 632: SHGI: BUGFIX, always use SHR_D5Av, required for sec ders
progress 633: NV: error corrected (1637)
progress 634: SHGI: NV 1636.1 added shgi_sym_2d_rot (untested)
progress 635: SHGI: NV 1636.2 added SHR_D4As
progress 636: SHGI: 1636.3 make shgi_sd_abc_store public
progress 637: SHGI: NV 1636.4 test sec. der. of nl-PP
progress 638: SHGI: NV 1636.5 debug prints in shgi_pseudo
progress 639: SHGI: NV 1636.6 debug prints in shgi
progress 640: INTEGRAL: NV 1636.7 call sec der of PP
progress 641: SHGI: dont precompute angular factor for local PP
progress 642: resolution: add shgi_2d_pseu and #if SHGI_USE_ANGULAR
progress 643: BESSEL: abess(1+L), bbess(1+L) hold higher orders Bess(LP+L)
progress 644: REGATTA: init( INTENT(INOUT) ), otherwise SIGSEGV
progress 645: REGATTA: => NULL() pointers, otherwise associated() is undef
progress 646: REGATTA: xlf95 WORKAROUND, dosnt like derv type asignments
progress 647: REGATTA: rm -qlist not to waste space with *.lst
progress 648: OCCUP: FORCE_SPECTRUM for polarized calculations
progress 649: NV: errays extended for dervs (1646)
progress 650: SHGI: BUGFIX in sdSYM true transpose (1645.1)
progress 651: SHGI: comments added (1645.2)
progress 652: SHGI: sec der for PPs (1645.3)
progress 653: INTEGRAL: simplify SO/noSO logic
progress 654: INTEGRAL: symadp_pseudo2D called in totsym AND nottotsym cases
progress 655: NV: skip nuc if UA=PP in calc_3center (1650)
progress 656: NV: bug for dd dervs fixed (1651)
progress 657: NV: bug in MEMLOG stats for gardients fixed (1652)
progress 658: NV: bug resulting in call for 3_rd dervs fixed, some debug prints deleted (1653)
progress 659: NV: cosmetic changes (1654)
progress 660: NV: IMODE = IOR(IMODE,IPS2D) shifted to due place (1655)
progress 661: NV: doc for derivatives (1656)
progress 662: SHGI: rm unused X3A, X3B in psedo sec der
progress 663: SHGI: CLEAN shgi_pseudo.f90
progress 664: SHGI: rm unused X3A, X3B in psedo sec der
progress 665: SHGI: dvs2cvs, noop
progress 666: NV: prints reorganizaed (1662)
progress TAG V3_0_40_CVS_2005-12-02
progress 667: NV: cosmetic (1666.1)
progress 668: NV: cosmetic (1666.2)
progress 669: NV: cosmetic (1667)
progress 670: TEMP: rm debug prints
progress 671: NV: comments deleted (1349)
progress 672: TAG V3.0.40a11 ALPHA 11
progress 673: TAG V3.0.40a14 ALPHA 14
progress 674: resolution: remove debug prints in ./main_gradient.f90
progress 675: resolution: rm interface, main_master: done
progress 676: CLEAN: in eigen_data_module rm commented code
progress 677: CLEAN: rm debug print eigvec_vir_dealloc called
progress 678: CLEAN: comment debug prints in ./modules/grid_module.f90
progress 679: CLEAN: rm epe pc prints on tty in symm_epe.f90
progress 680: CLEAN: rm epe pc prints on tty in symm_ewpc_gen.f90
progress 681: CLEAN: rm quad 3c print
progress 682: CLEAN: rm SpinOrbit NML print
progress 683: CLEAN: rm is_on(IPS2D) print
progress 684: CLEAN: rm some debug prints in ./modules/density_calc_module.f90p
progress 685: CLEAN: rm a lonly logical print
progress 686: TEMP: wait() for races
progress 687: DEBUG: NaN() returns NaN, usefull for initialization
progress 688: CLEAN: rm unused symadapt_int_3c for RelFit ints
progress 689: OPTI: New definition of inertia moments
progress 690: OPTI: print format of inertia
progress 691: OPTI: Check optional args
progress 692: OPTI: Replaced Schlegel's valense force field.
progress 693: OPTI: Stable variant of BFGS hesse update.
progress 694: OPTI: Spectral represenation of hessian.
progress 695: OPTI: max_iteration=100
progress 696: OPTI: Added RQN.
progress 697: resolution: rm printing 10 grads
progress 698: OPTI:Spell-checking.
progress 699: OPTI:Spell-checking.
progress 700: resolution: spelling kept
progress 701: OPTI:Correct definition of RMS-gradient. Grad_intern print in step_module.
progress 702: OPTI: Added corect Wales algorithm (v2)
progress 703: SHGI: automatic IL inside point(), FIX for SIGSEGV in doIL
progress 704: SHGI: FIX transpose of sec ders in shgi_pseudo
progress 705: CLEAN: rm PVSP staff from ??_calculate subs
progress 706: CLEAN: rm PVSP staff from ??_calculate_grads
progress 707: TAG V3.0.40a16 ALPHA 16
progress 708: SHGI: restrict shape of lhs, FIX for SIGSEGV in doIL
progress 709: SHGI: CLEAN, rm unused vars
progress 710: SHGI: rm debug prints in ./shgi/shgi_shr.f90
progress 711: NV: cp gxfile in make_reg_reference (1690)
progress 712: NV: MAX_GEO_ITERATIONS = 25 in make_epe_relaxation (1691)
progress 713: NV: no links to epe files if they exist [nasluzov] (1692)
progress 714: NV: memlog controls and save attribute removed [nasluzov] (1693)
progress 715: NV: memlog controls and ifdef WITH_OLD_PSEUDO [nasluzov] (1694)
progress 716: NV: updated, task=Epe_lattice [nasluzov] (1695)
progress 717: NV: update [nasluzov] (1696)
progress 718: NV: update, new_3c_co_grad in ss_calculate_grads [nasluzov] (1697)
progress 719: NV: update, new_3c_co_grad in ls_calculate_grads [nasluzov] (1698)
progress 720: NV: prev version wiith save crushes on alloc of components [nasluzov] (1699)
progress 721: NV: updated, make_epe_relaxation, and optimizer.input [nasluzov] (1700)
progress 722: NV: sed ->perl change in use_epe_reference [nasluzov] (1701)
progress 723: NV: updated, example optimizer.input.epe [nasluzov] (1702)
progress 724: NV: updated, import new_3c_co_grad in ls_calculate_grads_module [nasluzov] (1703)
progress 725: AS: Improvement of Gepol algorithm [shor] (1704)
progress 726: AS: Small bug was fixed for lmax_ch=0 [shor] (1705)
progress 727: AS: Small modification to avoid simultenious run of solvation and ESP potential [shor] (1706)
progress 728: AS: Diagnostic of gx file errors during its reading in [shor] (1707)
progress 729: AS: Modification for Regatta was done. Inform if still not working [shor] (1708)
progress 730: AS: Automatic generation of 4-body list was added [shor] (1709)
progress 731: AS: #END keyword was added to stop processing molmech input before end of file [shor] (1710)
progress 732: AS: Small bug was fixed in tesselation procedure [shor] (1711)
progress 733: AS: Commenting debug print [shor] (1712)
progress 734: AS: small bug fixed [shor] (1713)
progress 735: AS: bug was fixed for line search "step" algorithm for 2D case [shor] (1714)
progress 736: NV: update, some magic with PCs and lot of unrelated staff  [nasluzov] (1688)
progress 737: NV: DPRINT instead of commented prints [nasluzov] (1687)
progress 738: NV: one more print deleted [nasluzov] (1686)
progress TAG V3_0_40_CVS_2006-01-13
progress 739: DEBUG: fix DPRINT operations_gx_epeformat= in gradient_data_module
progress 740: OPTI: CLEAN, rm unused vars in optimizer.f90
progress 741: OPTI: CLEAN, rm debug prints of EPE grads
progress 742: OPTI: CLEAN, rm unused var in optimizer/gradient_module
progress 743: OPTI: CLEAN, rm debug prints in opt_data_module
progress 744: OPTI: if no dipoles, warn, zero and continue
progress 745: OPTI: readable error messages for energy and grads from gxfile
progress 746: CLEAN: rm unused cluster_epe in ss_calculate
progress 747: SHGI: rm SHR_PREFER_STABLE branch
progress 748: CLEAN: rm lmax/=lmax_ob warning
progress 749: EWPC: =>NULL ewpc_array and allocate ewpc_array(0) if none
progress 750: SHGI: most general case A/=B/=C in shgi_gr_store
progress 751: SHGI: shgi_set_lcde(LC,LD,LE) re-sets additional moments
progress 752: SHGI: EWPC in yet another way
progress 753: EWPC: rm from ss_calculate
progress 754: EWPC: rm from ls_calculate
progress 755: EWPC: rm from ll_calculate
progress 756: EWPC: rm from ss_grads
progress 757: resolution: rm old_ewpc, add new_3c_co_grad
progress 758: EWPC: rm grom ls_grads
progress 759: resolution: rm old_ewpc, add new_3c_co_grad 2
progress 760: EWPC: rm from ll_grads
progress 761: resolution: rm EWPC from ll_grads, add WITH_OLD_PSEUDO
progress 762: SHGI: print timings with PIDs and once a min
progress 763: SHGI: upack2c takes iop=+1,-1,0
progress 764: GAMMA: func gamma() calls sub igamma() for incomplete gamma
progress 765: CLEAN: rm unused var
progress 766: SO: abort on SAVE_EIGENVEC if SO
progress 767: SO: unset SAVE_EIGENVEC if SO
progress 768: TAG V3.0.40b2 BETA 2
progress 769: NV: 3d bugs fixed [nasluzov] (1741)
progress 770: NV: dervs timers added [nasluzov] (1742)
progress 771: NV: h1c added [nasluzov] (1743)
progress 772: NV: update, some bugs fixed [nasluzov] (1744)
progress 773: NV: update, ocmo.dat, timers and various [nasluzov] (1745)
progress 774: NV: update, memlog, assert [nasluzov] (1746)
progress 775: NV: dervs timers and memlog [nasluzov] (1747)
progress 776: NV: correction of prev update [nasluzov] (1748)
progress 777: NV: nuc_dervsrho cal corrected [nasluzov] (1749)
progress 778: NV: nuc_dervs_grarho bug fixed [nasluzov] (1750)
progress TAG V3_0_40_CVS_2006-01-25
progress 779: INTEGRAL: comments copied
progress 780: RELSD: nucl_dervs and pvsp_dervs: storage for NUC and SR dervs
progress 781: resolution: for 1608, rm conflicting debug prints
progress 782: resolution: yet another removal of debug prints
progress 783: resolution: in main_gradient take the CVS version
progress 784: RELSD: storage for NUC/SR sym adapt ints
progress 785: SHGI: mv shgi_2c() call out of _set_ab()
progress 786: resolution: for shgi_set_lcde(LC,LD,LE) re-sets additional moments
progress 787: SHGI: intent(in) GR for gradient symmetry rotation
progress 788: resolution: for most general case A/=B/=C in shgi_gr_store
progress 789: resolution: for EWPC in yet another way
progress 790: resolution: intent(in) for GR and remove _2d_rot
progress 791: X: CLEAN, rm checks for NaNs
progress 792: MOLMECH: restore WITH_MOLMECH=0 build
progress 793: DEBUG: always export NaN()
progress 794: HOME: noop, rm $!, ifc complains
progress 795: HOME: make/home.inc contains settings at my home PC
progress 796: EPE: restore WITH_EPE=0 build
progress 797: PH: restore historic post_hoc_calc_xc_en_and_gr, sec ders in _v2
progress 798: resolution: in post_hoc_module call historic version if no sec ders
progress 799: RELGR: clear grad A after A+B->B, so that sum stays constant
progress 800: RELGR: storage for prim/symm sec ders of kin and ovrl
progress 801: RELGR: gradient_number(UA) returns num of tot symm grads at UA
progress 802: DOC: LyX after open close
progress 803: PARA: set parallel flag immediately after mpi_comm_size in comm_enroll
progress 804: PARA: at start, ignore missing or too short slavelist
progress 805: SO: comments, logic for FitTrafo
progress 806: RELGR: dimens/dimoff return dimensions and offsets
progress 807: DEBUG: zhow(matrix,cutoff) shows the non-Zero patern
progress 808: CLEAN: in density_calc_module rm lots of prints if sec ders
progress 809: resolution: in density_calc_module take the CVS version
progress 810: SHGI: CLEAN shgi_shr, rm debug prints
progress 811: SHGI: noop, whitespace formatting
progress 812: SHGI: noop, whitespace indent
progress 813: SHGI: noop, rm commented unused code
progress 814: SHGI: shgi_utils accept iop=+1,-1,0 to control addition of contributions
progress 815: SHGI: kin and ovrl gradients and derivatives
progress 816: SHGI: minor, clean and warn
progress 817: INTEGRAL: compute overlap and kinetic integrlas/grads by SHGI
progress 818: CLEAN: rm kin/ovl from ss_grads
progress 819: CLEAN: rm kin/ovl from ls_grads
progress 820: CLEAN: rm kin/ovl from ll_grads
progress 821: resolution: rm kin and add empty line in ll_calculate_grads
progress 822: resolution: rm kin/ovl from ll_grads
progress 823: CLEAN: def.h in ll_calculate_grads_module.f90p
progress 824: INTEGRAL: second derivatives by SHGI
progress 825: RELGR: another storage for REL derivatives
progress 826: NV: wrong statement deleted, FIX for allocate r_nuc_ion failed [nasluzov] (1787)
progress 827: NV: updete for consistancy, add explicit_coupling_3body [nasluzov] (1788)
progress 828: NV: update, in make_epe_reference OPERATIONS_QM_EPE=t [nasluzov] (1789)
progress 829: NV: update, noop: rm comment [nasluzov] (1790)
progress 830: NV: update, use epecom_module [nasluzov] (1791)
progress 831: SHGI: FIX locations of second derivatives wrt W and D
progress 832: STRINGS: itoa(i) converts integer i to character*16
progress 833: TAG V3.0.40b3 BETA 3
progress 834: OPTI: added Cholesky decomposition for inverting hesse_invert matrix
progress 835: OPTI: Switch off Trust Raduis in the end of optimization process.
progress 836: OPTI: Use standard LAPACK subroutine, instead EIGENSOLVER.
progress 837: OPTI:Added new options for RQN,AH,RFO methods. Update_direct is default method for hessian update by BFGS scheme.
progress 838: OPTI: Compability with new algorithms.
progress 839: OPTI: Avoid NaN,more control for print_debug,Instead eigensolver used LAPACK.
progress 840: OPTI: More control for print_debug.
progress 841: OPTI: Stable release of new optimizer.
progress 842: OPTI: resolution: rm debug prints
progress 843: OPTI: Avoid NaN.
progress 844: OPTI: Correct print of step_length in case static QN method.
progress 845: OPTI: Keyword for GDIIS in optimizer.input
progress 846: OPTI: Used DCALL.
progress 847: OPTI: Stable Version of Optimizer.
progress 848: OPTI: Gauss elimination method for SLE. Necessary for GDIIS.
progress 849: OPTI: SYNC between math_module.f90.
progress 850: OPTERON: flags for static version
progress 851: CLEAN: again rm epe pc prints on tty in symm_ewpc_gen.f90
progress 852: DEBUG: FIX the column numbering in zhow()
progress 853: DEBUG: octave(name,matrix) dumps MatLab/Octave code on tty
progress 854: DEBUG: CLEAN, rm unused vars
progress 855: RELGR: grad_dim_index(1:6) contains real inices of A and B 2c-grads
progress 856: RELGR: in store_relgrads use grad_dim_index(1:6)
progress 857: EPE: rm debug prints, DPRINT
progress 858: EPE: rm debug prints, DPRINT
progress 859: RELGR: FIX disappeared gradient of overlap in REL case
progress 860: RELGR: rm unused prim_int_2cob_ol_rel_grad
progress 861: TAG V3.0.40b6 BETA 6
progress 862: AS: FIX impurity problem: skip gxepe_impu(i_ua)==0 atoms
progress 863: INTEGRAL: FIX broken grads, WITH_OLD_PSEUDO commented too much
progress 864: NV: bug in shgi_pseudo FIXed [nasluzov] (1822)
progress 865: SHGI: EWPC: 2dervs for ewpc [nasluzov] (1823)
progress 866: SHGI: EWPC: skip UC==0 dervs [nasluzov] (1824)
progress 867: SHGI: EWPC: 2dervs for ewpc [nasluzov] (1825)
progress 868: NV: EWPC: old ewpc off [nasluzov] (1826)
progress 869: NV: INTEGRALS: 2dervs for ewpc by SHGI [nasluzov] (1827)
progress 870: REGATTA: in MOLMECH split long atom_data init line
progress 871: REGATTA: CLEAN, rm OLD_DIISHAM_POSITION
progress 872: OPTI: Bugfix for situation, when line search calls consistent more than one time.
progress 873: OPTI:necessary in situation, when initial geometry close to solution.
progress 874: OPTI: Correct definition of RMS-gradient in GDIIS subroutine.
progress 875: OPTI: Correct coupling between method_gdiis and method_qn keywords.
progress 876: OPTI: make optimizer compile WITH_NANINFCHK=0
progress 877: DEBUG: octave(name,vector), export octave
progress 878: DEBUG: options_debug_key(mask) returns just IAND(mask,debug_key)
progress 879: CG: show_cg shows Clebsh-Gordans, formatting
progress 880: SHGI: FPP_TIMERS not used in shgi_relnuc
progress 881: SECDER: restore WITH_RESPONSE=0 build, sec der require opposite
progress 882: RELGR: rm use of total_length when opening
progress 883: RELGR: read_quadrupelfile augments filenames on the fly
progress 884: RELGR: use original projection array, dont rely on ext. code
progress 885: RELGR: in read_quadrupelfile dont use vars of host sub
progress 886: RELGR: make read_quadrupelfile public
progress 887: RELGR: call setup from read_quadrupelfile if required
progress 888: CLEAN: debug prints only
progress 889: RELGR: NEW relativistic gradients
progress 890: RELGR: explicit derivative order for kinematic factors
progress 891: RELGR: precompute zero-order at loop zero
progress 892: RELGR: add timers to do_gra_trafo
progress 893: CLEAN: rm fixmes
progress 894: RELGR: BUGFIX, tilde-gradients with tilde-input
progress 895: RELGR: call new REL code on debug_key = 4
progress 896: RELGR: read grads of ovrl, kin, nuc and pvsp at one place
progress 897: RELGR: read S,T,V,O at once, use new storage in relgrads
progress 898: RELGR: change sign of S(1) T(1) early
progress 899: RELGR: perturbation theory in PT()
progress 900: RELGR: rg_sd_get to get SECDERs from relgrads_store
progress 901: RELGR: CLEAN, rm debug prints in relgrads_store
progress 902: RELGR: t_ders_s and Co extended for sec ders of kin factors
progress 903: RELGR: PT_resp renamed to bk() == BracKets
progress 904: RELGR: apply tilde to RW instead of aVa AND akOka
progress 905: RELGR: FIX memory leak, Rm2 renamed to m2
progress 906: RELGR: rm unused var
progress 907: RELGR: all REL trafos via integral_trafo(MODE)
progress 908: CLEAN: rm WARNING FIXME here, if you want different XC in PH and SCF
progress 909: NV: epe dervs core contrib [nasluzov] (1867)
progress 910: REGATTA: no more ifdef FPP_AIX_XLF, xlf does compile
progress 911: SHGI: comments to setif()
progress 912: SHGI: either use MODE=IMOD or guess MODE by present(args)
progress 913: SHGI: FIX sign of the kinetic sec der
progress 914: INTEGRAL: base SHGI calling logic on combination of PSEUDO and REL
progress 915: INTERFACE: use integer option constants from shgi_cntrl
progress 916: INTEGRAL: rm DERVS from ??_calculate_grads
progress 917: EWPC: restore WITH_EPE=0 build
progress 918: EWPC: restore WITH_EPE=0 build
progress 919: INTEGRAL: do NUCL sec der only once, either in calc_3c or in shgi
progress 920: INTEGRAL: add_dervs(pointer_prim_dervs) instead of global pointer
progress 921: INTEGRAL: dont compile ??_calculate_grads with NEW_INTEGRALS=1
progress 922: WARN: dont warn in clebsch_gordan
progress 923: WARN: dont warn in symm_adapt_module
progress 924: WARN: dont warn in optimizer/opt_data_module
progress 925: CLEAN: rm debug prints in symm_dipole_selrules_gen
progress 926: CLEAN: rm debug print pcalc_pert_coeff ilower iupper
progress 927: CLEAN: call warn into DCALL warn in modules/relativistic_trafo
progress 928: CLEAN: call warn into DCALL warn in integral_main_rel
progress 929: TTFS: several guess for scratch directory at startup
progress 930: NV: corrected for calculations with PCs [nasluzov] (1889)
progress 931: NV: corrected for calculations with PCs [nasluzov] (1890)
progress 932: NV: dervs contribs for xc_perdew [nasluzov] (1891)
progress 933: NV: dervs contribs for xc_perdew [nasluzov] (1892)
progress 934: NV: df_dgammadrho deleted [nasluzov] (1893)
progress 935: NV: corrected dervs code [nasluzov] (1894)
progress 936: as_030206
progress 937: no save
progress 938: Krsk conditions
progress 939: TAG KRSK AS 1
progress 940: TAG AM BETA 04/02/06
progress 941: TAG VV 09.02.06
progress 942: TAG AM 13.02.06 CVS
progress 943: OPT-IMPU
progress 944: SHGI V_el, SolvGR
progress 945: EWPC sorting
progress 946: DELETE MERGE CONFLICTS
progress 947: CORRECTION OF SMALL BUG
progress 948: Spell
progress 949: I8_KIND
progress 950: Regular PC SHGI
progress 951: NV: dervs external link contribs [nasluzov] (1902)
progress 952: NV: dervs du to external links [nasluzov] (1903)
progress 953: NV: dervs due to external links [nasluzov] (1904)
progress 954: NV: dervs due to external links [nasluzov] (1905)
progress 955: NV: dervs due to 3body link terms [nasluzov] (1906)
progress 956: NV: dervs due to 3body links [nasluzov] (1907)
progress 957: NV: 3body dervs bugs fixed [nasluzov] (1908)
progress 958: SHGI: call shgi_set_lcde(LC,LD,LE) after _set_ab
progress 959: NV: dervs calculation bug fixed [nasluzov] (1910)
progress 960: NV: allocation table extended [nasluzov] (1911)
progress 961: OPTI: Some bugfixs for dynamic=f. When Hessian has undesired structure.
progress 962: OPTI: Format of principal moments was changed. Necessary for large systems.
progress 963: PERDEW: FIX derivatives of Perdew correlation in polarized case
progress 964: PERDEW: simplify Perdew correlation
progress 965: CLEAN: rm unused var in becke_perdew_module
progress 966: NV: lost allocation added [nasluzov] (1917)
progress 967: NV: VWN extended for polarized dervs [nasluzov] (1918)
progress 968: NV: polirized dervs all contribs in [nasluzov] (1919)
progress 969: NV: polirized dervs all contribs in [nasluzov] (1920)
progress 970: NV: dgammadgamma for polarized calcs extended [nasluzov] (1921)
progress 971: NV: extended for polirized calculations [nasluzov] (1922)
progress 972: NV: polirized dervs calculations [nasluzov] (1923)
progress 973: NV: polirized dervs [nasluzov] (1924)
progress 974: NV: polirized dervs [nasluzov] (1925)
progress 975: NV: polirized dervs [nasluzov] (1926)
progress 976: RELGR: for DEBUG rel_trafo_test
progress 977: RELGR: for DEBUG rel_trafo_test
progress 978: RELGR: PT-brakets bk(V,W) = {V,W} = V*W + h.c.
progress 979: SHGI: POTENTIAL: make PIEPOT local var
progress 980: REL: rm momBas1() from ./modules/reltrafo.f90
progress 981: REL: rm momBas1() from ./modules/relgrads.f90
progress 982: SO: FIX direct_energy_calc=t with SO, real/imag mismatch
progress 983: ABSOFT10: FIX the intent of the structure with %pointer
progress 984: ABSOFT10: intent(inout) for structures with %pointer
progress 985: SO: revert SPIN_RESTRICTED=T if SO
progress 986: OUTPUT: FIX broken separator for wide tables, formatting
progress 987: CLEAN: rm again epe pc prints on tty in symm_epe.f90
progress 988: CLEAN: rm 3b tet i atom debug print in slspar_module.f90
progress 989: SCRIPT: set rm_datadir by default
progress 990: OUTPUT: output SYMMETRIZING MOLECULAR SPINORS
progress 991: INIT: orbitalprojection => NULL
progress 992: EPE: deallocate orbitalprojection_ch_eperef only if associated
progress 993: SCRIPT: rm two oldintegrals ifs from ttfs script
progress 994: version: mention patch levels in Makefile
progress 995: TAG V3.0.40b8 BETA 8
progress 996: versions: set ALPHA patch level to 25
progress 997: TAG V3.0.40a25 ALPHA 25
progress 998: SHGI: FinNuc is controlled by UA%NUCLEAR_RADIUS > 0
progress 999: CLEAN: rm debug prints that segfault in main_gradient
progress 1000: REL: avoid forward/backward null-round for V and T (new SR)
progress 1001: REL: avoid forward/backward null-round for V and T (SO)
progress 1002: REL: integralstore_deallocate_rel_gr() without args
progress 1003: REL: integralstore_deallocate() also checks REL arrays
progress 1004: MEM: call integralstore_deallocate() before allocating storage
progress 1005: MEM: if REL arrays are allocated, deallocate them first
progress 1006: RELGR: pg_xx_put and wrappers for ham/grads/secders
progress 1007: RELGR: close before opening for reading
progress 1008: FERMI: in SO and NR cases use same dimension arrays
progress 1009: ABSOFT10: add another location for BLAS/ATLAS
progress 1010: GRADS: common code for trace in integral_calc_quad_2cob3c
progress 1011: CPKS: call MO(EVocc,EVvir,PInt,MOInt) to transform to MO-basis
progress 1012: CPKS: call MO(EVocc,EVvir,PInt,MOInt) to transform to MO-basis
progress 1013: FERMI: logic, there is still a problem with single occ level
progress 1014: OCCUP: abort if number of electrons is wrong
progress 1015: SO: use %o spinor storage in xc_hamiltonian
progress 1016: CLEAN: rm unused cluster_epe from ss_calculate_grads
progress 1017: SO: in density_calc_nl_v2 copute spinors from %o
progress 1018: SO: use %o spinor storage in density_calc_module
progress 1019: IO: a possibility not to stop on the missing file
progress 1020: SO: use %o spinor storage, rm %spinor(1:2)%o pointers
progress 1021: RELGR: store transformed matrices in integralstore_2cob_
progress 1022: REL: store also the hamiltonian in relgrads_store
progress 1023: RELFIT: FinNuc is controlled by UA%NUCLEAR_RADIUS > 0
progress 1024: INTEGRAL: logic in calc_prim_shgi, IEPOT,IEFLD,ISLGR
progress 1025: NV: fixed df drhodrho for dervs [nasluzov] (1971)
progress 1026: NV: rewriten to anihilate polirized dervs bug [nasluzov] (1972)
progress 1027: NV: hai test variable convenient to check Qai [nasluzov] (1973)
progress 1028: NV: rewriten to anihilate polarized dervs bug [nasluzov] (1974)
progress 1029: NV: modified prints [nasluzov] (1975)
progress 1030: NV: lost polirized  dervs  correction [nasluzov] (1976)
progress 1031: NV: polirized becke dervs [nasluzov] (1977)
progress 1032: NV: to activate IPS2D dervs [nasluzov] (1978)
progress 1033: NV: prints commented [nasluzov] (1979)
progress 1034: NV: prints commented [nasluzov] (1980)
progress 1035: NV: sincronization [nasluzov] (1981)
progress 1036: NV: memlog stat [nasluzov] (1982)
progress 1037: NV: debug prints [nasluzov] (1983)
progress 1038: NV: print_epe key [nasluzov] (1984)
progress 1039: NV: print_epe key [nasluzov] (1985)
progress 1040: NV: sincronization [nasluzov] (1986)
progress 1041: VERS: increase build number to V3.0.41
progress 1042: NV: reversed change to restore functionality [nasluzov] (1987)
progress 1043: IO: readline returns a part of line if that is too long
progress 1044: SHGI: shgi_rel_nuc() now is able to compute SO integral
progress 1045: SHGI: is_on(op,op1,op2) is on if op AND op1 AND op2
progress 1046: SHGI: NUCL, NUSR, and NUSO logic depending on angular availability
progress 1047: INTEGRAL: SO integrals by SHGI
progress 1048: irrep coupling bug fixed
progress 1049: BUGFIX: bugfix for nottotalsymmetric weights moved
progress 1050: NV: averedge gradient bug fixed [nasluzov] (1996)
progress 1051: NV: restoring parallel calc functionality [nasluzov] (1997)
progress 1052: NV: 3body terms dervs bug fixed [nasluzov] (1998)
progress 1053: NV: 3body dervs bug fixed [nasluzov] (1999)
progress 1054: NV: sincronization, cosmetic changes [nasluzov] (2000)
progress 1055: NV: update, no communicating eig_vir [nasluzov] (2001)
progress 1056: NV: restoring parallel dervs functionality [nasluzov] (2002)
progress 1057: NV: restoring parrallel derivatives functionality [nasluzov] (2003)
progress 1058: PARA: unique_atom_pack/unpack cares about all packs/unpacks
progress 1059: XC=OFF: is_on(xc_ANY) is true if any XC is req
progress 1060: XC=OFF: compute gradient info always and early
progress 1061: XC=OFF: dont call XC if .not.is_on(xc_ANY)
progress 1062: NV: lost for PT calc eigvir dealloication [nasluzov] (2008)
progress 1063: NV: lost PT calc eigvir deallocation [nasluzov] (2009)
progress 1064: NV: default change for weight_grads [nasluzov] (2010)
progress 1065: CLEAN: rm sum coeff_charge new debug print
progress 1066: CLEAN: rm op_FinNuc, nullify(pc)
progress 1067: CLEAN: correct debug prints
progress 1068: CLEAN: integral_trafo() is always called from prallel context
progress 1069: RELGR: read_dervs(irr,x,y,S,T,V,O) added
progress 1070: RELGR: read_relham(irr,S,T,V,O) added
progress 1071: RELGR: use read_relham() in DKH
progress 1072: DIR: added ./cpks, compiler search path
progress 1073: RELGR: cpks_utils contains cpks_h1_store to add dH/dx
progress 1074: RELGR: relativistic second derivatives 1
progress 1075: resolution: RELRG1 and PS2001
progress 1076: NV: dervs for NH3 bug fixed [nasluzov] (2021)
progress 1077: CLEAN: use local variables i_grad, k2dr
progress 1078: DOC: comments about CPKS vars
progress 1079: CLEAN: rm debug prints
progress 1080: DOC: comments on second derivative contributions
progress 1081: RELGR: relativistic second derivatives 2
progress 1082: SHGI: i8_kind in debug print
progress 1083: SHGI: CLEAN, dont use shgi_sd_abc_store in _gr_
progress 1084: RELGR: always get density matrix by densmat(irr,DMAT)
progress 1085: INTEGRAL: do not define _NUSD_BY_CALC_3CENTER, do it by SHGI
progress 1086: NV: cosmetic changes [nasluzov] (2031)
progress 1087: NV: update for sincronization [nasluzov] (2032)
progress 1088: NV: update for sincronization [nasluzov] (2033)
progress 1089: RELGR: FIX integral_trafo logic when grads called before SCF
progress 1090: SHGI: in shgi_sd_pseu_set_c use SHR_D4Av(1,...)
progress 1091: SHGI: interface of SHR_D?Av changed: needs vector not harmonics
progress 1092: SHGI: SHR_D2Av added, is used as fallback from SHR_D3Av
progress 1093: SHGI: alternative variant fro many PCs (e.g. EPE)
progress 1094: SHGI: CLEAN: rm unused import
progress 1095: SHGI: assumed shape for derivatives of SH DxC
progress 1096: SHGI: reduce unneccessary high Ls in recursive calls to ZDxAv
progress 1097: SHGI: rm ASSERTS of unused requirements
progress 1098: SHGI: DOC: comments only
progress 1099: SHGI: make sorting functions srt3,srt4,srt5 global
progress 1100: SHGI: srt3,srt4,srt5 sort non-negative numbers
progress 1101: SHGI: CLEAN: rm two unused scalar subs
progress 1102: SHGI: add two timers for PCs
progress 1103: SHGI: rename shgi_2d_pcs to shgi_sd_pcs
progress 1104: SHGI: shgi_ang.f90 contains _set_c and _set_lcde
progress 1105: SHGI: simplify _D3Av, _D4Av and _D5Av
progress 1106: SHGI: ifdef unused subs
progress 1107: SHGI: DOC: comments only
progress 1108: SHGI: SHR_D2Fv and SHR_D3Fv avoid pre-computing angular part
progress 1109: SHGI: timings of solvation included into PC-time
progress 1110: SHGI: rm unused argument from shgi_sd_pcs
progress 1111: SHGI: extract common wrappers for single PC
progress 1112: SHGI: precompute global WDAL, WDBL
progress 1113: SHGI: PR2 timer added
progress 1114: SHGI: new implementation for separate PCs, solvation
progress 1115: DEBUG: print wrong mode and abort in calc_prim_shgi
progress 1116: INTEGRAL: ignore OVERLAP in solvation run
progress 1117: CLEAN: rm debug print
progress 1118: SHGI: dont pass ism=ISM via global variable, use EC instead
progress 1119: SHGI: shgi_pcm contains code for many PCs
progress 1120: SHGI: DOC: comments only
progress 1121: SHGI: make GRSOLV local variable
progress 1122: SHGI: in solvation grads first accumulate AB grads, then store
progress 1123: SHGI: switch to new code for many pcs
progress 1124: FIX: XC=OFF, do not deallocate gradient info
progress 1125: MEMLOG: proc_self_status dumps /proc/self/status
progress 1126: SECDER: compile WITH_SECDER=0 for speed
progress 1127: DEBUG: group timings in integral_calc_quad_2cob3c
progress 1128: DEBUG: print init ints timer same way
progress 1129: DEBUG: use usertime timers in solvation
progress 1130: TIME: explicit FPP_USR_TIMER and FPP_CLK_TIMER, depend on FPP_TIMERS=2,1
progress 1131: MEMLOG: print memory stats in intervals
progress 1132: resolution: +#ifdef WITH_SECDER and whitespace
progress 1133: CLEAN: rm debug prints on tty
progress 1134: CLEAN: rm debug prints on tty
progress 1135: TAG V3.0.40b9 BETA 9
progress 1136: MEM: FIX mem leak: free_sym(ssym)
progress 1137: MEM: FIX mem leak in gradient_2c_fit_ch_module
progress 1138: MEM: FIX mem leak of symadapt_int_3cob_epe
progress 1139: MEM: FIX mem leak by free_sym(ssym)
progress 1140: MEM: FIX mem leak of s_local=>
progress 1141: MEM: FIX mem leak by grad=>
progress 1142: MEM: FIX mem leak by bounds in chargefit
progress 1143: MEM: FIX mem leak by bounds in ham_calc_module
progress 1144: MEM: FIX mem leak by bounds in prepare_integralfiles_module
progress 1145: MEM: FIX mem leak by nested2 in ll_calculate
progress 1146: MEM: FIX mem leak by vsalcs in symm_module
progress 1147: MEM: maybe FIX mem leak by ylm_trafos in symm_module
progress 1148: MEMLOG: rm non-interesting VmStk
progress 1149: CLEAN: rm %renormaliation in dead commented code
progress 1150: CLEAN: rm integral_unpack_norm_2cff with refs to %renormaliation
progress 1151: CLEAN: print 'executing program' ouside of geo-loop
progress TAG V3_1_PRE_2
progress 1152: TAG V3.0.40b10 BETA 10
progress 1153: CLEAN: rm cmp with old lcgto from int_send_2cob3c_shutdown
progress 1154: INTEGRAL: inline integral_main_slave_2cob3c into integral_main_2cob3c
progress 1155: PARA: send/receive int timing from one place
progress 1156: PARA: int_send_2cob3c_receive_all receives the rest of quads
progress 1157: PARA: decrement n_missing_quadrupels at one place
progress 1158: PARA: get all quads before leaving integral_main_2cob3c
progress 1159: PARA: simplify comm logic in int_send_2cob3c_shutdown
progress 1160: PARA: maybe FIX int_send_2cob3c_shutdown: Wrong Message-Tag error
progress 1161: OCCUP: FIX reading up to 999 occupation numbers per line
progress 1162: backport: EPE: count and loop over tetrahedra the same way
progress 1163: EPE: count and loop over tetrahedra the same way
progress 1164: resolution: backport and EPE: count tetra
progress TAG V3_1_PRE_3
progress 1165: NV: restored parallel dervs [nasluzov] (2077)
progress 1166: NV: memory leak bug fixed [nasluzov] (2078)
progress 1167: NV: bug with charge overlap dervs fixed [nasluzov] (2079)
progress 1168: NV: lost deallocate for cpksdervs found [nasluzov] (2080)
progress 1169: NV: cpksalloc extended to 158 [nasluzov] (2081)
progress 1170: NV: extended allocation control list [nasluzov] (2101)
progress 1171: NV:  [nasluzov] (2102)
progress 1172: NV: MEMLOG stats added [nasluzov] (2103)
progress 1173: NV: revised memory controling [nasluzov] (2104)
progress 1174: NV: revised control of memory [nasluzov] (2105)
progress 1175: NV: revised control of allocations [nasluzov] (2106)
progress 1176: NV: revised control of mem allocation [nasluzov] (2107)
progress 1177: NV: revised cpksalloc status [nasluzov] (2108)
progress 1178: NV: revised cpksalloc status [nasluzov] (2109)
progress 1179: NV: revised cpksalloc status [nasluzov] (2110)
progress 1180: NV: revised cpksalloc status [nasluzov] (2111)
progress 1181: NV: revised cpksalloc status [nasluzov] (2112)
progress 1182: NV: revised cpksalloc status [nasluzov] (2113)
progress 1183: RELGR: deallocate cpks%hr1 storage
progress 1184: SECDER: scaling factors at one place
progress 1185: NV: changed allocation status [nasluzov] (2116)
progress 1186: NV: changed allocation status [nasluzov] (2117)
progress 1187: NV: changed allocation status [nasluzov] (2118)
progress 1188: TAG V3.0.41 CVS 2006-05-24
progress 1189: SECDER: another way to compute P1 and W1
progress 1190: SOLV INTEGR
progress 1191: PC2SD
progress 1192: Solv 2nd deriv. First variant
progress 1193: AS: Solv secnd deriv, modification after merging
progress 1194: resolution: warn and goto 666 in integral_calc_quad_2cob3c
progress 1195: Forgotten patch ?
progress 1196: small modification
progress 1197: Calc Cart Hess
progress 1198: EPE: second derivatives, avoid conflicts
progress 1199: CLEN: rm debug prints
progress 1200: CG: cg_eliminate pack/upack
progress 1201: TDDFT: three_center_l_v2 was added for response
progress 1202: TDDFT: abort if VWN for open shell
progress 1203: datatype.f90: intmat1 was added for TDDFT
progress 1204: pw_ldac_module.f90: second derivatives rho B rho A has been removed, because it is the same as rho A rho B
progress 1205: bcast_logical
progress 1206: TDDFT: response 3.10
progress 1207: DEBUG: print msgtag_name in integral_main_dpole
progress 1208: TDDFT: output more info in dipole_module
progress 1209: TDDFT: response 3.4
progress 1210: RELGR: memory backend for rel-store
progress 1211: RELGR: rm file backend in rel-store
progress 1212: INTEGRAL: rm integral_main_slave_2cob3c.f90
progress 1213: CLEAN: use integral_main_2cob3c in debug prints
progress 1214: CLEAN: rm unused int_send_2cob3c_rep_back
progress 1215: CLEAN: rm dead code
progress 1216: PARA: call bcast(array(:)) instead of bcast(buffer(*),size)
progress 1217: PARA: un-public bcast_double_buf(buf(*),size)
progress 1218: PARA: bcast(..,root=from) now possible from anywhere
progress 1219: resolution: add bcast_double, bcast_logical but with root=from
progress 1220: CLEAN: if not comm_parallel RETURN silently
progress 1221: SHGI: public shgi_sd_pc from shgi_pcm
progress 1222: SHGI: call shgi_sd_pc in solvation sec ders
progress 1223: PARA: comm_barrier() calls MPI_BARRIER
progress 1224: SHGI: compute polynomial another way
progress 1225: RELGR: cpks_bcast_hr1 distributes grads of rel-ham
progress 1226: RELGR: bcast grads of rel-ham before second int-run
progress 1227: PARA: reduce(v,root) sums v over procs on root
progress 1228: RELGR: debug prints and minor things
progress 1229: RELGR: rg_bcast(order) re-distributes integrals over hosts
progress 1230: PARA: deprecate main_slave->receive_eigvec_all path
progress 1231: RELGR: distribute/delete rel ints before/after trafos
progress 1232: DEBUG: FIX show/octave for zero-sized matrices
progress 1233: OPTI: Bug fix for Khait algortihm
progress 1234: OPTI: quartic line search is individual keyword
progress 1235: OPTI: Acceptable interval of angle for hesse update is decreasing
progress 1236: OPTI:Second changing for quart keyword in optimizer.input
progress 1237: OPTI: For end of optimization process
progress 1238: OPTI: RS-I-RFO, AHRS for TS added
progress 1239: DEBUG: use DNANCHK only WITH_NANINFCHK
progress 1240: SECDER: scaling factors at one place (2)
progress 1241: PARA: send/receive eigvec_all from parallel context (1)
progress 1242: NV: reversed change due to VN [nasluzov] (2177)
progress 1243: NV: if call sndrcv_eigvec_vir() is required for cpks ???, [nasluzov] (2178)
progress 1244: int_send_2cob3c_module.f90p clean from unused variables and unused response procedure
progress 1245: resolution: rm int_send_2cob3c_rep_back AND _resp
progress 1246: TDDFT: warn if pseudo irrep
progress 1247: TDDFT: allocate_primitives zeros prim ints
progress 1248: CLEAN: rm unused vars in integral_calc_quad_dipole.f90
progress 1249: TDDFT: new response 1
progress 1250: TDDFT: add new sources
progress 1251: TDDFT: append tddft directory
progress 1252: BUGFIX: TDDFT independent function could be more than 1 for r2 2center Coulomb
progress 1253: BUGFIX: TDDFT read of number of maximal iterations now in correct way
progress 1254: BUGFIX: parallel calculation for oscillator strength
progress 1255: modules/int_send_2c_resp.f90: io instead readwriteblock_module
progress 1256: phys_param_module.f90: ev2hartree has been added
progress 1257: linalg_module.f90: bug since HH times in matvecmult
progress 1258: response_module.f90: patch which is necessary for new XC and new TDDFT
progress 1259: Makefile: add modules/noRI_module.o tddft/tddft_diag.o, removed tddft/open_shell_module.o tddft/closed_shell_module.o
progress 1260: noRI_module: added
progress 1261: TDDFT: new revision
progress 1262: both files has been debugged (response)
progress 1263: TEMP: it should work without this patch (dipole for response)
progress 1264: DVDSON from the box (should work without it, but IMHO it should be more closer to the original one)
progress 1265: added LANCOZ, 3 center intregrals moved to int_resp_module.f90
progress 1266: TDDFT: all for TDDFT
progress 1267: util and 3 center integrals have been separated (response)
progress 1268: dipole calculation (response)
progress 1269: LANCSOZ from box (strange, but it doesn't work) (response)
progress 1270: new files + LANCSZOS
progress 1271: TDDFT: response 3.2
progress 1272: RESP: rm dead rewrite 3c Coulomb call
progress 1273: TDDFT: response 3.3
progress 1274: resolution: deprecate send_all_levels
progress 1275: TDDFT: response 3.5
progress 1276: TDDFT: response 3.6
progress 1277: TDDFT: response 3.8
progress 1278: TDDFT: response 3.9
progress 1279: BUGFIX: init_tddft_module.f90 msgtag_tddft_eps_eta moved up
progress 1280: integral_calc_quad_2cob3c.f90 patching problem (resolved)
progress 1281: RESPONSE: new contraction for response
progress 1282: RESPONSE: shift added
progress 1283: RESPONSE: no need
progress 1284: RESPONSE: ./modules/ch_response_module.f90 cannot be all optional
progress 1285: give_grid_ph: 3 return was deleted
progress 1286: RESPONSE: int_resp_module.f90 some cleaning
progress 1287: RESPONSE: buildi and buildr has been moved
progress 1288: RESPONSE: resp_dipole_module.f90 clean
progress 1289: RESPONSE: read_module.f90 clean
progress 1290: RESPONSE: noRI part one/two
progress 1291: RESPONSE: noRI part two/two
progress 1292: gl_X, gl_C has been added
progress 1293: RESPONSE: msgtag_nori_2c_send has been added
progress 1294: RESPONSE: noRI_module GGA update and bug fixing
progress 1295: XC: second derivatives for Xa, PBEX and PBEC (1)
progress 1296: XC: second derivatives for Xa, PBEX and PBEC (2)
progress 1297: XC: second derivatives for Xa, PBEX and PBEC (3)
progress 1298: TDDFT: new response 2
progress 1299: ls_calculate.f90 patching problem (resolved)
progress 1300: ss_calculate.f90 patching problem (resolved)
progress 1301: BUGFIX: TDDFT independent function could be more than 1 for r2/s 3center Coulomb
progress 1302: just some cleaning
progress 1303: TDDFT: response 3.7
progress 1304: int_data_2cob3c_module.f90 patching problem (resolved)
progress 1305: FPP_TIMER_ZERO has been added
progress 1306: RESPONSE: gl_X and gl_C has been added
progress 1307: RESP: restore WITH_RESPONSE=0 build
progress 1308: NV: no second dervs without weights [nasluzov] (2237)
progress 1309: SHGI: FIX (reset) control bits in shgi_drv_2c on sec geo iter
progress 1310: CLEAN: rm dead msgtags form main_slave
progress 1311: NV: deleted [nasluzov] (2242)
progress 1312: EPE: restore WITH_EPE=0 in main_gradient
progress 1313: EPE: restore WITH_EPE=0 in gradient_data_module
progress 1314: RELGR: FIX reshape from legacy to rectangle on copy
progress 1315: SECDER: pass arg to store_dervs_cart(dervs_cartesian)
progress 1316: SECDER: gradient_data_write_cart_hess(iou,h) dumps hessian to iou
progress 1317: SECDER: dump cartesian hessian on STDOUT and output
progress 1318: RELGR: bcast the whole block in one comm
progress 1319: RELGR: parallelize reltrafos of sec ders
progress 1320: RECOVER: re-define default for reset_scfcycle to TRUE
progress 1321: SHGI: FIX lost D2P calcs added [nasluzov] (2253)
progress 1322: FREQ: freq(), cart_hess_mat() and cart_mass_mat() for frequencies
progress 1323: HESS: num calc of cart hess with auto arrays
progress 1324: HESS: readable dump of num. cart. hessian
progress 1325: ADATA: make nuc_mass(Z) public
progress 1326: NV: default change [nasluzov] (2257)
progress 1327: NV: cosmetic changes [nasluzov] (2258)
progress 1328: NV: changes to make more transperent [nasluzov] (2259)
progress 1329: NV: places of potential check indicated [nasluzov] (2260)
progress 1330: NV: not used presently [nasluzov] (2261)
progress 1331: FREQ: reverse engeneer masses in freq()
progress 1332: FREQ: print only if iou>0, print masses once
progress 1333: FREQ: call frequency_main(hesse) instead of use hesse_module
progress 1334: resolution: call frequency_main(hesse) AND whitespace
progress 1335: FREQ: copy freq() to frequency_module of optimizer
progress 1336: FREQ: compute and print freq with num cart hess
progress 1337: ADATA: access masses through nuc_mass(Z) for safety
progress 1338: CLEAN: clean the prints and skip (not correct use)
progress 1339: RESPONSE: output for response
progress 1340: RESPONSE: output for response (2)
progress 1341: RESP: should be added otherwise response doesn't work
progress 1342: RESP: restore WITH_RESPONSE=0 buil (1)
progress 1343: RESP: restore WITH_RESPONSE=0 buil (2)
progress 1344: RESP: restore WITH_RESPONSE=0 buil (3)
progress 1345: RESP: restore WITH_RESPONSE=0 build (harmless)
progress 1346: RESP: restore WITH_RESPONSE=0 build (final)
progress 1347: DEBUG: add countNaN(scalar)
progress 1348: DEBUG: sync countNaN and countInf interfaces
progress 1349: DEBUG: countNInf(v) = countNaN(v) + countInf(v)
progress 1350: CLEAN: rm unUSED inports
progress 1351: FORMAT: output of V/C ratio
progress 1352: RELGR: FIX growing speed of light at geo iterations
progress 1353: MM: assign(=) for rmatrix = rmatrix with data copy
progress 1354: RELGR: trace memory usage in relgrads_store
progress 1355: PARA: call the true comm_barrier() in integral_trafo
progress 1356: RELGR: FIX double rg_bcast(0) before and after SCF
progress 1357: PARA: reduce( real(:) ) and reduce( real(:,:) ) to sum over procs
progress 1358: RELGR: avoid high powers of c^-1
progress 1359: RELGR: loop over triangle in pert theory generator
progress 1360: REL: avoid forward/backward null-round for V+T (SR grads)
progress 1361: CLEAN: rm unused variable
progress 1362: NV: corrections for optimizer_only run [nasluzov] (2293)
progress 1363: NV: cal of xrr to transfor to numerical hess [nasluzov] (2294)
progress 1364: NV:  transformation to numerical hesssian xrr contrib [nasluzov] (2295)
progress 1365: RELGR: possibility to store other types of integrals (pseudo)
progress 1366: RELGR: in REL case store PSEUDO ints in relgrads_store
progress 1367: RELGR: possibility to read_xxxxx one matrix at a time
progress 1368: RELGR: add PSEUDO after REL-trafos
progress 1369: DEBUG: DTRACE() dumps filename and a line on passing
progress 1370: NV: not used presently [nasluzov] (2301)
progress 1371: NV: memlog statistic coorrected [nasluzov] (2302)
progress 1372: NV: allocstat extended [nasluzov] (2303)
progress 1373: NV: comments added [nasluzov] (2304)
progress 1374: NV: prints deleted [nasluzov] (2305)
progress 1375: NV: sincronization of two variants [nasluzov] (2306)
progress 1376: SECDER: FIX degenracy of the orbital
progress 1377: NV: one more dgen correction [nasluzov] (2308)
progress 1378: NV: code to calculate xrr corrected [nasluzov] (2309)
progress 1379: NV: updated code to calculate xrr [nasluzov] (2310)
progress 1380: NV: updated code to cal xrr [nasluzov] (2311)
progress 1381: CLEAN: rm dead ??_calculate_spor interfaces
progress 1382: CLEAN: rm dead ??_calculate_spor subs
progress 1383: CLEAN: rm dead relfit/*.f90 interfaces
progress 1384: CLEAN: rm dead relfit/*.f90 subs
progress 1385: NV: new co_ai position [nasluzov] (2315)
progress 1386: NV: MO used instead of AO now [nasluzov] (2316)
progress 1387: NV: MO used instead AO [nasluzov] (2317)
progress 1388: TAG V3.0.41 CVS 2006-06-16
progress 1389: VERSION: bump version number to 3.1pre
progress 1390: SCRIPT: be less verbose by ECHO=true
progress 1391: CLEAN: echo same commands as executed
progress 1392: SCRIPT: cp store_file instead of mv (dont remember why)
progress 1393: SCRIPT: do not remove gxfile if restartable
progress 1394: RELGR: compile WITH_OLD_REL if you want old reltrafo
progress 1395: MAKE: VERS := VERS-ARCH and define global ARCH
progress 1396: VERSION: assemble version as MAJOR.MINOR.EXTRA.BUILD
progress 1397: VERSIONS: make symlinks RE-creates symlinks
progress 1398: VERSION: use generic version in ttfs startup script
progress 1399: VERSION: start numbering at V3.1pre3
progress 1400: NV: two matrix operations to transform to co_ai [nasluzov] (2329)
progress 1401: NV: test procedure added [nasluzov] (2330)
progress 1402: NV: cpks_init timing in more details [nasluzov] (2331)
progress 1403: NV: insertion to see xrr contrib [nasluzov] (2332)
progress 1404: BESSEL: FIX mismatch of LA, LB and LA+LB upper limits
progress 1405: CLEAN: rm WITH_OLD_PSEUDO 1
progress 1406: CLEAN: rm unUSED import
progress 1407: CLEAN: rm WITH_OLD_PSEUDO 2
progress 1408: CLEAN: rm WITH_OLD_PSEUDO 3
progress 1409: CLEAN: rm WITH_OLD_PSEUDO 4
progress 1410: CLEAN: rm WITH_OLD_PSEUDO 5
progress 1411: CLEAN: rm WITH_OLD_PSEUDO 6
progress 1412: CLEAN: rm WITH_OLD_PSEUDO 7
progress 1413: CLEAN: rm WITH_OLD_PSEUDO 8
progress 1414: CLEAN: rm WITH_OLD_EXCHANGE case
progress 1415: CLEAN: rm dead logic from xc_func
progress 1416: DOC: (outdated) SO and XC input description
progress 1417: DOC: grid npart 1 OR 5, not between
progress 1418: DOC: tidy html-errors
progress 1419: RENAME: rename lots of variables in xc_func
progress 1420: XC: init sec der to zero on entry
progress 1421: XC: select case on ider=1/2
progress 1422: XC: XC=pbex and XC=b88 as simplest GGAs
progress 1423: XC: XC=hcth, hcth120, hcth147, hcth407
progress 1424: XC: LIBDFTAUTO in ./libdftauto
progress 1425: XC: WITH_LIBDFTAUTO use libdftauto
progress 1426: CLEAN: rm WITH_OLD_PSEUDO 9
progress 1427: DOC: relder.lyx contains some info on relativistic second derivatives
progress 1428: DOC: relder.lyx saved as LyX 1.4.0 doc
progress 1429: DOC: unfinished attempt to discuss CPKS
progress 1430: CLEAN: declare variables inside sub-subs
progress 1431: CLEAN: rm unused vars and code
progress 1432: CLEAN: make solid_harmonics_module private by default
progress 1433: CLEAN: impl_fit_dervs(dervs_totalsym) with one arg
progress 1434: CELAN: unesport sim_trafo() from relativistic_trafo_module
progress 1435: SHGI: CLEAN: rm call shgi_gr_pcs debug print
progress 1436: RELGR: rm OLD RELTRAFO 1
progress 1437: SHGI: CLEAN: rm unused vars and code
progress 1438: SHGI: RENAME: unify naming of sec ders: 2d->sd
progress 1439: INTEGRAL: RENAME: unify naming of sec ders: 2d->sd
progress 1440: SHGI: separate timings for ints/grads/dervs
progress 1441: SHGI: eneter PC code only if size(pcs) > 0
progress 1442: SHGI: FIX allocate of AEXP/BEXP for pseudo sec ders
progress 1443: SHGI: FIX print tinings for pseudo sec der
progress 1444: SHGI: add PP/PC code to shgi_sd_drv
progress 1445: DEBUG: show more bits on error
progress 1446: INTEGRAL: do second derivatives by shgi_sd_drv()
progress 1447: SHGI: for the moment use shgi_sd_drv for sec ders
progress 1448: CLEAN: rm OLD RELTRAFO 2: integralpar_rel_gradients
progress 1449: CLEAN: rm OLD RELTRAFO: tapehandle_arr
progress 1450: CLEAN: rm OLD RELTRAFO 4: options_directaccess_gradients
progress 1451: PARA: decrement n_missing_quadrupels at one place on send
progress 1452: PARA: do not send/recv anything for gradients
progress 1453: PARA: return from setup/shutdown early on gradients
progress 1454: PARA: rm unneeded if not integralpar_rel_gradients
progress 1455: CLEAN: rm OLD RELTRAFO: integralstore for grads
progress 1456: FREQ: optimizer_wrap(iter,geometry_converged) return status
progress 1457: OPTI: rm unused imports of update_hessian_iteration
progress 1458: OPTI: analytic hessian availabel if update_hessian_iteration > 0
progress 1459: FREQ: GeoOpt AND frequencies if update_hessian_iteration=-1
progress 1460: SECOND DERIVATIVES: now for all exchanges except ECMV92
progress 1461: REL: FIX referencing size(of unallocated array), check the irrep order
progress 1462: FREQ: FIX WITH_MOLMECH build, maybe simplify logic
progress 1463: PARA: FIX early dealloc of integralstore on slave in sec ders
progress 1464: CPKS: indicate task number in cpks_xc_main(job)
progress 1465: MAKE: symlink-branch by make symlinks, and symlink-default manually
progress TAG V3_1pre5_PRE_5
progress 1466: DEBUG: overall timings in main_gradient
progress 1467: OPTI: more digits for energy in optimizer output
progress 1468: SO: maybe FIX Assert failed: viralloc_stat(4).eq.0
progress 1469: PARA: FIX sigsegv on second geo iter in SR
progress 1470: CLEAN: rm unused vars in hesse_module
progress 1471: OPTI: FIX out of bounds access in cxyz. Make steps if .not.converged
progress 1472: NV: 2nd-dervs bug fixed for symmetry calculations [nasluzov] (2522)
progress 1473: DOC: FIX the comments on sec-der dimension
progress 1474: Correction of format in optimizer/step_module.f90
progress 1475: SHGI: FIX intent(in) of radial derivatives in SHR_DxFv
progress 1476: CLEAN: FIX format, remove extra comma (IFC complains)
progress 1477: resolution: FIX format and Correction of format
progress 1478: PDC: FIX unintended closing of output_unit=1
progress 1479: TAG V3.0.40b11 BETA 11
progress 1480: OPLOT: check user input before using it
progress 1481: EPE: increase static limits to ndpt=200 ndnc=210 in epecom_module
progress 1482: CLEAN: dont jump inside of if-block
progress 1483: PARA: make serial=1 doesnt require MPI
progress 1484: PARA: make serial=1 doesnt require MPI (2)
progress 1485: PARA: make serial=1 doesnt require MPI (3)
progress 1486: CLEAN: init integer quadrupelfile_length by integer
progress 1487: CLEAN: myhost: if for a long if/else construct
progress 1488: PARA: FIX simplify comm logic in int_send_2cob3c_shutdown
progress 1489: PARA: FIX int_send_2cob3c_receive_all receives the rest of quads
progress 1490: PARA: make serial=1 doesnt require MPI (4)
progress 1491: TAG V3.0.40b12 BETA 12
progress 1492: XC: FIX for PW91 == PW91-IIA bug. Always reset revision to PW91-plain
progress 1493: SECDER: compile freq() only WITH_SECDER
progress 1494: FREQ: freq(k,m,r) provided with coords computes angular speed
progress 1495: OUTPUT: print the net xc-force acting on the system
progress 1496: OUTPUT: one decimal for the mass in au
progress TAG V3_1pre7_PRE_7
progress 1497: VERS: rm abbreviations from the version string
progress 1498: VERS: bump version number to 3.1.0
progress TAG V3_1_0
progress 1499: GNU: intent(inout) for lowcase(string)
progress 1500: CLEAN: mv include def.h into import section
progress 1501: GNU: Makefile settigns gnu.inc for GNU FORTRAN
progress 1502: DEBUG: assert allocated requisites
progress 1503: CLEAN: rm outdated comment
progress 1504: CLEAN: rm unused and confusing dervsw, grads_w
progress 1505: CLEAN: clean a bit unused LDA version of xc_en_and_gr
progress 1506: CLEAN: rm unused vars
progress 1507: CLEAN: clean a bit unused LDA version of xc_en_and_gr 2
progress 1508: FREQ: cart_coor_vec(iou,uas,r) builds a vector of coords
progress 1509: FREQ: call freq(k,m,r) with coords
progress 1510: LB94 has been added
progress 1511: SECOND DERIVATIVES: interface changed
progress 1512: HARMLESS: interface and name will be changed
progress 1513: SECOND DERIVATIVES: PW91 has been added and interface has been changed
progress 1514: CLEAN: rm unused cpks_test_counter and see if it works
progress 1515: CLEAN: rm unused vars in density_calc_ph
progress 1516: CLEAN: rm unused vars in density_calc_ph_dervs
progress 1517: FPP: always append to FPPOPTIONS by +=
progress 1518: SECOND DERIVATIVES: PW91 error in dgdg fixed
progress 1519: RESPONSE: cutoff for response
progress 1520: CLEAN: rm cpks()%h1c and see if it works
progress 1521: NV: coorection to be compiled with previous versions of compiler [nasluzov] (2420)
progress 1522: NV: correction to be compiled with a previous version of compiler [nasluzov] (2421)
progress 1523: NV: blas version for LDA CPKS equation matrixes [nasluzov] (2423)
progress 1524: NV: buf fixes to lda blas version of cpks eq solutions [nasluzov] (2424)
progress 1525: NV: blas version to calc all cpks matrixes [nasluzov] (2425)
progress 1526: TAG AS 09.06.06 new attempt
progress 1527: ttdft in krasnoyarsk version
progress 1528: return to F90 standard
progress 1529: Correction to satisfy FORTRAN Standard
progress 1530: Small correction . Delete if aleady was done somebody else
progress 1531: TAG Taken from Munich at 13.07.06
progress 1532: Avoiding problems with using EPE option PERIODIC_OPTIIZATION
progress 1533: Correction of syntactic error
progress 1534: Output negative eigenvalues of MM Cartesian Hessian
progress 1535: more information on error
progress 1536: Delating double definition of hesse
progress 1537: Extention for COMPAC (former DEC) FORTRAN for Linux
progress 1538: Second extention for COMPAC Fortran
progress 1539: SECOND DERIVATIVES: bug in becke88
progress 1540: RESPONSE: now all XC functionals is in there
progress 1541: correction of small bug
progress 1542: rearranging solvation part within PG
progress 1543: TAG 19.07.06 rearranging solvation part
progress 1544: NV: blas version to implicit second xc derivatives [nasluzov] (2440)
progress 1545: NV: bugs to LDA BLAS version of cpks dervs fixed [nasluzov] (2441)
progress 1546: NV: polirized blas cpks grads bug fixed [nasluzov] (2442)
progress 1547: NV: blas version  gga polirized cpks grads bug fixed [nasluzov] (2443)
progress 1548: NV: bug to blas version of cpks gradient XC matrixes  fixed [nasluzov] (2444)
progress 1549: CLEAN: rm two spreads, use loop instead
progress 1550: DEBUG: warn at compile time if not using BLAS versions
progress 1551: CPKS: transform_sd_to_cart convets symm-dervs into cart-dervs
progress 1552: FREQ: fix division by zero inertia of linear molecules
progress 1553: HOME: replace <> by .ne. in ll_calculate
progress 1554: HOME: replace <> by .ne. in ls_calculate
progress 1555: HOME: replace <> by .ne. in ss_calculate
progress 1556: NV: update to simplify open shell calculations [nasluzov] (2456)
progress 1557: CLEAN: rm AGAIN unused vars
progress 1558: CPKS: orbital_allocate(phi_gr_nuc) for orbitals grads wrt nucs
progress 1559: CLEAN: rm unused vark in calc_xcks
progress 1560: CPKS: gridInt, gridInt2, rho1, rho2, eigMO ... in cpks_grid_utils
progress 1561: CPKS: xc_resp_lda prototype in cpks_xc_resp
progress 1562: CPKS: transform_sd_to_cart convets symm-dervs into cart-dervs
progress 1563: CLEAN: make grdpts and grdwts local pointers
progress 1564: CLEAN: make logical fix_mo local var
progress 1565: DEBUG: dump tag messages only after comm_set_verbose()
progress 1566: DOC: comment only
progress 1567: CPKS: xc job type indicators noe 21,22,23,24
progress 1568: DEBUG: DTRACE(x) will also print x
progress 1569: CLEAN: rm debug prints in main_gradient
progress 1570: CLEAN: align if/endif
progress 1571: CLEAN: comment unused if
progress 1572: INPUT: warn and continue if line is too long in occupation_module
progress 1573: DEBUG: add timers to calc_xcks
progress 1574: DOC: comment only
progress 1575: CLEAN: rm unused vars
progress 1576: DEBUG: dump PH-CPKS timings only once
progress 1577: CPKS: density_calc_ph_dervs is moved to cpks/cpks_dens_calc
progress 1578: CPKS: add new arrays for symmetric mode derivatives
progress 1579: CPKS: secder_alloc/secder_free manage memory for sec ders
progress 1580: CPKS: allocate cpks_grad_xc only if not WITH_EXPERIMENTAL
progress 1581: CPKS: WITH_EXPERIMENTAL dont compile reference post_hoc_calc_xc_en_and_gr_nl
progress 1582: DEBUG: dump control flags for a specific job
progress 1583: CPKS: dont reference secder_allocate unless WITH_SECDER
progress 1584: CPKS: WITH_EXPERIMENTAL dont compile cpksdervs_xc
progress 1585: CPKS: WITH_EXPERIMENTAL call modified version of post_hoc_calc_xc_en_and_gr
progress 1586: CPKS: WITH_EXPERIMENTAL = 1 in Makefile enables experimental code
progress 1587: CPKS: cpks_dens_calc contains density_calc_ph_v2
progress 1588: CPKS: undef WITH_SECDER early if WITH_EXPERIMENTAL
progress 1589: CLEAN: rm cpks()%h1c and see if it works AGAIN
progress 1590: PARA: make serial=1 doesnt require MPI (5)
progress 1591: NV: PC contrib for call with shgi_sd_drv restored [nasluzov] (2498)
progress 1592: AS: Second derivatives of tesserae centers on cavity surface
progress 1593: AS: Solvation - improvement of electrostatic potential
progress 1594: AS: rm wrong comment
progress 1595: AS: 2nd deriv of cavity surface points - small bugs fixed (1)
progress 1596: AS: 2nd deriv of cavity surface points - small bugs fixed (2)
progress 1597: AS: solvation 2nd deriv - simplifications and bug fixing
progress 1598: AS: solvation 2nd deriv: extantion and bugfixing
progress 1599: AS: frequencies in Cartesian: you forgot on dummy atoms
progress 1600: AS: now this addition is correct only for COMPAC FORTRAN
progress 1601: AS: forgotten allocation on slaves
progress 1602: AS: serial run in Krsk
progress 1603: AS: Solvation 2nd deriv: code optimization and bug fixing
progress 1604: AS: Solvation 2nd deriv: temporary commented
progress 1605: AS: Solvation 2nd deriv: deallocation of unused arrays
progress 1606: Only to be able to compile
progress 1607: Only to be able to compile
progress 1608: AS: removing unused arrays previously added by me
progress 1609: CLEAN: dont compile unused code in efm_module
progress 1610: CLEAN: rm a comment, corect proc name
progress 1611: TAG AS: 30.08.06 - solvation second derivatives
progress 1612: AS: Solvation 2nd deriv: uncomment contribution that work OK
progress 1613: NV: two matryx multiplication type transformation to MO basis for h1 [nasluzov] (2526)
progress 1614: NV: new timers [nasluzov] (2527)
progress 1615: NV: t_calc3c timer [nasluzov] (2528)
progress 1616: NV: t_calc_3center timer [nasluzov] (2529)
progress 1617: NV: new timers [nasluzov] (2530)
progress 1618: OPTI: restore original step for numerical hessian
progress 1619: AS: solvation 2nd derivatives - improvement of integrals storing. Now faster
progress 1620: CLEAN: comments only - triple !!!
progress 1621: CLEAN: indent post_hoc_calc_xc_en_and_gr_nl with emacs
progress 1622: CPKS: FIX GGA grads WITH_EXPERIMENTAL code again
progress 1623: NV: update [nasluzov] (2538)
progress 1624: NV: debug tools added [nasluzov] (2539)
progress 1625: NV: tools to debug solvation module [nasluzov] (2540)
progress 1626: COUL2: dont compile OLD_CODE in COUL-2c ints
progress 1627: COUL2: rename shgi_drv_2c to shgi_drv_coul2
progress 1628: SHGI: shgi_coul2(typ,LA,LB,xa,xb,ea,eb,co) computes COUL 2c overlap
progress 1629: RELGR: code0,code1,code2 are codepices, reuse code1
progress 1630: PARA: make eigvec(:)%m(:,:,:) available early to slaves
progress 1631: DEBUG: add more timers to integral_calc_quad_2cob3c
progress 1632: INTEGRAL: transform ints to MO in two mat mults
progress 1633: NV: switch to 2nd dervs consistent grads [nasluzov] (2548)
progress 1634: AS: Solvation 2nd derivatives - code optimization
progress 1635: TAG AS: 11.09.06 - solvation 2nd derivatives (fixed cavity approach)
progress 1636: CPKS: fallback to compute rho th eold way in density_calc_ph_v2
progress 1637: CPKS: cpks_grad_xc is NOT used WITH_EXPERIMENTAL
progress 1638: CLEAN: symmetry_data_set is now a sub not an interface
progress 1639: SYMM: yet another irrep_dimensions(:) in symmetry_data_module
progress 1640: CLEAN: rm unused symmetry_data_read
progress 1641: XC: XC=lb94 invokes Baerends asymptotic correction
progress 1642: SHGI: dont call shgi_2c in shgi_coul2
progress 1643: PARA: also broadcast eigenvalues in sndrcv_eigvec_all
progress 1644: CPKS: cpks_common contains structures for first-order P1 and W1
progress 1645: CPKS: add cpks_common.o to Makefile
progress 1646: CPKS: cpks_calc_p1w1 computes P1 and W1
progress 1647: SHGI: shgy,lyx opened/closed with LyX 1.4.2
progress 1648: CPKS: pre-compute P1 and W1 before second integral run
progress 1649: CLEAN: rm debug prints from cpks_calc_p1w1
progress 1650: DEBUG: replace cntr2 timer by sym3c
progress 1651: CLEAN: rm unused commented debug code
progress 1652: CPKS: use precomputed P1 and W1 if WITH_EXPERIMENTAL
progress 1653: NV: update with debug tools [nasluzov] (2567)
progress 1654: NV: update with somewhat better performence [nasluzov] (2568)
progress 1655: NV: frequencies and hessian with EPE FF contribs [nasluzov] (2569)
progress 1656: SHGI: comment on the names of the bit fields
progress 1657: SHGI: use binary base b=2_i8_kind instead of default kind 2
progress 1658: SHGI: rm unused and confusing ISAME
progress 1659: SHGI: unpack KNTC energy after UC/EC loop
progress 1660: ADKH: add IADKH field for Atomic DKH
progress 1661: ADKH: shgi_adkh.f90 performs Atomic DKH
progress 1662: ADKH: add shgi/shgi_adkh.o to Makefile
progress 1663: ADKH: call Atomic DKH on diagonal mattrix elements
progress 1664: INPUT: truefalse(True/False) retruns true/false
progress 1665: INPUT: main_options.relativistic is now a STRING
progress 1666: CLEAN: rm comments and debug prints
progress 1667: CLEAN: rm dead code
progress 1668: SOLV: calc_prim_solv handles drives solvation primitives
progress 1669: ADKH: comments only
progress 1670: INPUT: truefalse('da/net',stat) returns non-zero stat
progress 1671: INPUT: RELATIVISTIC=ADKH invokes ADKH
progress 1672: ADKH: invoke ADKH if options_atomic_dkh /= 0
progress 1673: NV: nonzero mass on dummy atom. [nasluzov] (2587)
progress 1674: AS: Utility directory and some utilites were added in PG store. Extend if want
progress 1675: AS: Turn off saving solvent matrix (only for debuging)
progress 1676: AS: removing Ewald.f90 from ewald_dir. Now in utilities.
progress 1677: AS: keep q_solv only for debuging
progress 1678: AS: removing unuseable code
progress 1679: NV: activation of optimizer_only mode via task input [nasluzov] (2593)
progress 1680: NV: using analitic dervs with optimizer_only key [nasluzov] (2594)
progress 1681: ADKH: send/receive options_atomic_dkh in PARAllel runs
progress 1682: ADKH: RELATIVISTIC=atomic[12345] enable ADKH fromthat period
progress 1683: ADKH: call ADKH if Z>=ZREL (options-atomic_dkh)
progress 1684: SHGI: SHR_D4Fv compute 4-der D(lma)D(lmb)D(lmc)D(lmd)F
progress 1685: SHGI: dont precompute angular part in new shgi_sd_pc
progress 1686: SHGI: timers for solvation derivatives
progress 1687: SOLV: deallocate P1 and W1 AFTER PCM-integral part
progress 1688: CLEAN: rm lots of debug print in main_gradient
progress 1689: RELGR: print timings ifdef FPP_TIMERS
progress 1690: RELGR: timers for code0,code1,code2 pieces
progress 1691: NV: corrections to calc dervs with pseudo 2D [nasluzov] (2605)
progress 1692: DEBUG: USE_MEMLOG in calc_cpks_h1imp.f90
progress 1693: VERS: bump version to V3.1.1pre1
progress 1694: CLEAN: rm unused Makefile.mpp
progress 1695: MAKE: make install by default, make build in local directory
progress 1696: MAKE: exe=mainscf_XXX, EXE=EXEDIR/exe
progress 1697: MAKE: remind not to forget make install
progress 1698: DEBUG: fix debug prints
progress 1699: CLEAN: rm old modification markings
progress 1700: CLEAN: rm unused integralpar_read/write, add integralpar_set_defaults
progress 1701: CLEAN: rm unused /integralpar/ namelist
progress 1702: CLEAN: rm unused integralpar_set_posthoc
progress 1703: INTEGRAL: integralpar_set(Task) for many tasks
progress 1704: CLEAN: rm unused use integralpar_set_gradient
progress 1705: CLEAN: rm unused import send_eigvec_vir
progress 1706: CLEAN: rm unused renorm_coeff vars
progress 1707: DEBUG: print grads if DEBUG=1
progress 1708: INTEGRAL: FIX double counting relativistic grads
progress 1709: INTEGRAL: integralpar_cpks_contribs to replace dervs_cpks_contribs
progress 1710: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (1)
progress 1711: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (2)
progress 1712: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (3)
progress 1713: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (4)
progress 1714: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (5)
progress 1715: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (7)
progress 1716: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (8)
progress 1717: CPKS: replace dervs_cpks_contribs by integralpar_cpks_contribs (6)
progress 1718: HLRB2: makefile settings
progress 1719: MEMLOG: exit on iostat/= while reading /proc/self/status
progress 1720: CLEAN: rm use of buggy() from relativistic_trafo_module
progress 1721: CLEAN: dont import unused buggy()
progress 1722: IFC: intel dosnt like .not.present(optionals) inside of loops
progress 1723: CLEAN: rm buggy() from iounitadmin_module
progress 1724: CLEAN: rm unused public iounitadmin_use_debug {NONBETA}
progress 1725: CLEAN: rm iounitadmin_use_buggy from input {NONBETA}
progress 1726: IFC: intel doesnt like .not.present(optionals) inside loops
progress 1727: CLEAN: rm dead commented code from comm_module
progress 1728: CLEAN: rm dead unused code from main.f90
progress 1729: PARA: dont dump nml &PVMOPTIONS into input.out
progress 1730: IFC: mv optional arg out of loop, make NBOR integer
progress 1731: PARA: get rid of slavelist read at the beginning.
progress 1732: PARA: use msgtag in xc_hamiltonian
progress 1733: PARA: use msgtag in solvation_module
progress 1734: PARA: use msgtag in prescf_module
progress 1735: PARA: use msgtag in int_send_aux_module
progress 1736: PARA: use msgtag in main_epe_module
progress 1737: MEM: set integrals_on_file = .false. ifdef FPP_BIG_MEMORY
progress 1738: MEM: FPPOPTIONS += -DFPP_BIG_MEMORY=4000 on HLRB-II
progress 1739: PARA: (re)export public entyties expplicitly in comm_module
progress 1740: DEBUG: call TRACEBACKQQ() if have it
progress 1741: DEBUG: Intel on HLRB-II provides TRACEBACKQQ
progress 1742: resolution: for slavelist, COMPAC and comm_set_verbose patches
progress 1743: resolution: for slavelist, and geo-loop patches
progress 1744: IFC: rm optional from arg that is used in dimensions
progress 1745: IFC: rm intent(out) from an unused arg
progress 1746: MAKE: exe=mainscf_XXX, EXE=EXEDIR/exe (hlrb)
progress 1747: DEBUG: countNaN only WITH_NANINFCHK in tddft_diag
progress 1748: CLEAN: use standart fortran /= for NOT EQUALS
progress 1749: DEBUG: countNaN only WITH_NANINFCHK in response_module
progress 1750: CLEAN: accept characters of any length in calc_ABai_Qai_solv
progress 1751: MAKE: update settings for HLRB2 to CVS state
progress 1752: PARA: use msgtag in resp_util_module
progress 1753: PARA: use msgtag in solv_cavity_module
progress 1754: PARA: use msgtag in relgrads_store
progress 1755: PARA: use msgtag in int_send_3c_resp
progress 1756: CLEAN: rm extra closing parenthis in format
progress 1757: FORALL: more sum over ispin and forall
progress 1758: PARA: comm_hostname() returns whatever is in name_cvm(myid)
progress 1759: SHGI: FIX SIGSEGV with Intel, dont assume evaluation order in if(...)
progress 1760: OPTI: dont export namelists from opt_data_module
progress 1761: SCRIPT: runpg to replace ttfs_V3.1 script
progress 1762: CLEAN: rm cg_reordered was packed/unpacked debug print
progress 1763: CPKS: add impl_fit_dervs after Gradients2 in main_gradient (FIX SIGSEGV)
progress 1764: NV: debug prints and timers [nasluzov] (2611)
progress 1765: NV: forall statements corrected [nasluzov] (2650)
progress 1766: HLRB: set ARCH=64/64s in hlrb2.inc
progress 1767: CLEAN: rm or comment debug prints in gradient_data_module
progress 1768: MAKE: make short symlinks
progress 1769: PARA: increase timeout x10 and print warnings if waiting >5sec
progress 1770: RUNPG: fix ttfs_mkfs_sge for clusters
progress 1771: RUNPG: keep gxfile in input dir for reastarts
progress 1772: DEBUG: integralpar_diff shows the diff to defaults
progress 1773: SOLV: potential_calculate(task) should be able to distinguish tasks
progress 1774: integralpar: freshen integralpar controls, single entry integralpar_set(task)
progress 1775: integralpar: call integralpar_set(task)
progress 1776: integralpar: dont manually modify readonly integralpar_ controls
progress TAG V3_1_1pre3
progress 1777: NV: cut print in flepo [nasluzov] (2743)
progress 1778: NV: bug fixed, wrong first step with analitical hessian [nasluzov] (2758)
progress 1779: NV: optimizer bug fixed (zero steps with QM method and thus ruined updated hessian) [nasluzov] (2750)
progress 1780: NV: new task keywords [nasluzov] (2616)
progress 1781: NV: new taks keywords [nasluzov] (2617)
progress 1782: NV: new task keywords [nasluzov] (2618)
progress 1783: NV: correction to use analitic dervs for calculatio of freq in internal coordinates [nasluzov] (2620)
progress 1784: NV: new task keywords [nasluzov] (2623)
progress 1785: DATA: add masses, radii and symbols for elements 95<=X<=103
progress 1786: NV: one more computer to compile PG in krasnoyarsk [nasluzov] (2726)
progress 1787: NV: iother place for analitic_hessian_calculated [nasluzov] (2734)
progress 1788: NV: new task keys [nasluzov] (2735)
progress 1789: NV: new task keys [nasluzov] (2736)
progress 1790: NV: sincronization of two versions [nasluzov] (2737)
progress 1791: NV: new task keys [nasluzov] (2739)
progress 1792: NV: icosmetic update [nasluzov] (2740)
progress 1793: NV: cut print into flepo file [nasluzov] (2741)
progress 1794: NV: cut print in flepo file [nasluzov] (2742)
progress 1795: NV: new task keys [nasluzov] (2744)
progress 1796: NV: new task keys [nasluzov] (2746)
progress 1797: NV: new task options [nasluzov] (2747)
progress 1798: NV: simplified definition of numx [nasluzov] (2751)
progress 1799: NV: new task keys [nasluzov] (2752)
progress 1800: NV: not more then 3 unsucsesfull line shearches [nasluzov] (2753)
progress 1801: NV: not more then 3 unsuccsesful line shearces [nasluzov] (2754)
progress 1802: NV: corrections to minium print in flepo [nasluzov] (2755)
progress 1803: NV: corrections to flepo minimum print [nasluzov] (2756)
progress 1804: NV: corrections to flepo minimum print [nasluzov] (2757)
progress 1805: NV: cleaning and sincronization [nasluzov] (2759)
progress 1806: NV: corrections for noline counting [nasluzov] (2768)
progress 1807: NV: corrections required for open shell calculations [nasluzov] (2612)
progress 1808: NV: cosmetic cleaning [nasluzov] (2613)
progress 1809: NV: error in recent new code fixed [nasluzov] (2614)
progress 1810: NV: code to calculate pdeudo 2D dervs corrected, bug fixed [nasluzov] (2615)
progress 1811: NV: no fermibroadaning for dervs [nasluzov] (2619)
progress 1812: NV: imediate dealoocate of co_ai s1ai h1ai [nasluzov] (2621)
progress 1813: NV: by some reason one needs h1ai after assembling Qai in cpks_utils ??? [nasluzov] (2622)
progress 1814: SHGI: shgi_glob_alloc/free allocate/deallocate global module vars
progress 1815: CPKS: revert from n^2*N^3 to n*N^3 scaling in the final xc-cpks iter
progress 1816: NV: bug fixed, wrong sizes for last block for grarho and all XC functionals [nasluzov] (2651)
progress 1817: NV: bug fixed: last block  wrong sizes for grarho and all xc functionals [nasluzov] (2652)
progress 1818: NV: immediate cpks%B deallocation [nasluzov] (2653)
progress 1819: NV: other deps for zero density case [nasluzov] (2693)
progress 1820: NV: print crucial sizes [nasluzov] (2694)
progress 1821: NV: print crucial sizes [nasluzov] (2695)
progress 1822: NV: sincronization of keys [nasluzov] (2696)
progress 1823: NV: cpks_calc_p1w1 do not work for polirized calcs, commented [nasluzov] (2697)
progress 1824: DEBUG: FIX syntax in debug print
progress 1825: MAKE: resore WITH_SECDER=0 build in integral_calc_quad_2cob3c
progress 1826: MAKE: resore WITH_SECDER=0 build in main_gradient
progress 1827: NV: more prints of crucial sizes [nasluzov] (2707)
progress 1828: NV: more crucial sizes print [nasluzov] (2708)
progress 1829: NV: more crucial sizes prints [nasluzov] (2709)
progress 1830: NV: crucial sizes printed [nasluzov] (2710)
progress 1831: NV: immediate dealocation of fitmat_cartesian [nasluzov] (2711)
progress 1832: NV: imediate fitmat_cartesian deallocation [nasluzov] (2712)
progress 1833: NV: immediate fitmat_cartesian deallocation [nasluzov] (2713)
progress 1834: CPKS: use cpks_calc_p1w1 only WITH_EXPERIMENTAL
progress 1835: NV: cpks_gradient_totalsym_mat deleted [nasluzov] (2716)
progress 1836: NV: cpksalloc extended [nasluzov] (2717)
progress 1837: NV:  no use of cpks_gradient_totalsym_mat [nasluzov] (2718)
progress 1838: NV: no use of cpks_gradient_totalsym_mat [nasluzov] (2719)
progress 1839: resolution: no use of cpks_gradient_totalsym_mat and CLEAN
progress 1840: DOC: bits of doc to rel sec der implementation
progress 1841: NV: cpks_grad_fitmat_ch_cartesian huge matrix deleted [nasluzov] (2724)
progress 1842: NV: correction of cpksalloc logic [nasluzov] (2725)
progress 1843: resolution: readonly integralpar_cpks_contribs and debug code
progress 1844: NV: corrections for open shell calculations [nasluzov] (2738)
progress 1845: NV: code for open shell calculations corrected [nasluzov] (2745)
progress 1846: NV: new task keys [nasluzov] (2748)
progress 1847: NV: allocate most of cpks matrixes in cpks_constructs [nasluzov] (2760)
progress 1848: NV: allocate most of cpks matrixes in cpks_constructs [nasluzov] (2761)
progress 1849: NV: cleaning [nasluzov] (2762)
progress 1850: NV: two consequent multiplication code for cpks_gvec [nasluzov] (2763)
progress 1851: NV: cpks%B allocated only on master [nasluzov] (2764)
progress 1852: NV: futher correction for two matrix multiplication code [nasluzov] (2765)
progress 1853: NV: more debug prints added [nasluzov] (2766)
progress 1854: NV: do deallocation of small arrays after writing derivatives and gradients [nasluzov] (2767)
progress 1855: AS: Modification to avoid calculation 2nd deriv during second call of solv grads.
progress 1856: AS: Modification to avoid calculation 2nd deriv during second call of solv grads (1).
progress 1857: AS: removing wrong line
progress 1858: NV: corection: in minimization with negrative eigenvalues [nasluzov] (2777)
progress 1859: NV: cleaning, two reading of coul tapes for polirized case [nasluzov] (2778)
progress 1860: NV: coul tape read 2 times for polirized calculations, [nasluzov] (2779)
progress 1861: NV: corrections for AH method, oposite direction for first negative [nasluzov] (2780)
progress 1862: NV: bug fixed, hebden procedure and corrected initial mu value [nasluzov] (2781)
progress 1863: NV: alwais use fixed orientation for optimization with qm_epe [nasluzov] (2782)
progress 1864: SOLV: use interface of grad_solv_calculate(task)
progress 1865: RUNPG: case list for command options, complain if unknown
progress 1866: PARA: make serial=1 compile without MPI libs
progress 1867: MEM: cpks_free_hr1 frees cpks(:,:,:)%hr1
progress 1868: MEM: FIX mem leak: call cpks_free_hr1() after second gradient run
progress 1869: PARA: make serial=1: link by f90
progress 1870: MEM: cg_free_glob() should free all module global storage
progress 1871: MEM: FIX mem leak: deallocate clebsh-grodan coeffs
progress 1872: MEM: FIX mem leak: alocate sym_element_local once
progress 1873: OPTI: ASSERT(associated(q)) before calling calc_xrr(q)
progress 1874: GNU: dont attribute SAVE twice to allocated_sym_element_local
progress 1875: GNU: FIX format when writing an integer line number
progress 1876: GNU: dont attribute SAVE twice in optimizer
progress 1877: GNU: FIX looping over not existent symmetry planes
progress 1878: GNU: use only names
progress 1879: GNU: use only names 2
progress 1880: GNU: add count to X format descriptor
progress 1881: ABSOFT: FIX strange SIGSEGV if => NULL after deallocate
progress 1882: MAKE: make build by default; make install explicitly
progress 1883: RUNPG: runpg --mpirun DEBUGGER EXE will start EXE via DEBUGGER
progress TAG V3_1_1pre4
progress 1884: AS: adding new routine to utilities
progress 1885: AS: 2nd derivatives of tesserea area (solvation)
progress 1886: AS: epe_env2ext_pc utility - extending number of types
progress 1887: NV: alwais make numeration correct even if it was wrong on input [nasluzov] (2785)
progress 1888: UTIL: make build exe in CWD, make install installs them to INSTALLDIR
progress 1889: EPE: manually check array bounds
progress 1890: DEBUG: isNaN(vector) returns TRUE where vectros is NaN
progress 1891: DEBUG: show NaNs by letter N
progress 1892: AS: solvation 2nd derivatives - 2nd derivatives matrix A
progress 1893: AS: Solvation 2nd deriv. Bug in 2nd deriv of matrix A was fixed
progress 1894: AS: Solvation 2nd deriv. Extension to exact case
progress 1895: AS: adding energy difference for solvation during SCF run
progress 1896: AS: Solvation 2nd deriv. To correspond spin_polarizable case
progress 1897: AS: No direct calculation of 1st deriv of matrix A^-1
progress 1898: AS: Fogotten allocation on slaves
progress 1899: AS:Solvation 2nd deriv. Electrostatic case.
progress 1900: CLEAN: rm debug prints
progress 1901: AS: small modification
progress 1902: AS: fogotten deallocation for COMPAC key
progress 1903: AS: Solvation 2nd derivatives - additional contributions
progress TAG V3_1_1
progress 1904: AS: fixing small bug
progress 1905: CLEAN: rm debug prints
progress 1906: CLEAN: rm integralpar_diff debug prints
progress 1907: CLEAN: rm dead comments in optimizer/optimizer.f90
progress 1908: CLEAN: rm trailing !!!!!!!!!!! in optimizer/optimizer.f90
progress 1909: RUNPG: save PG return status, warn if nonzero
progress 1910: RUNPG: keep scratch dir if return status nonzero
progress 1911: OPTI: make task_optimizer(task) accept task of any length, reject unknown tasks
progress 1912: OPTI: propagate TASK from PG to optimizer, overwrite options by optimizer.input
progress 1913: DEBUG: print nml=operations on tty in optimizer/opt_data_module.f90p
progress 1914: OPTI: attempt to recover make_gx_test, not finished
progress 1915: DEBUG: re-define DWRITE(X,Y) write(X,Y)
progress 1916: DEBUG: use DWRITE(X,Y) in modules/back_trafo_module.f90
progress 1917: DEBUG: use DWRITE(X,Y) in modules/symm_module.f90
progress 1918: DEBUG: use DWRITE(X,Y) in modules/xc_ham_trafo.f90
progress 1919: DEBUG: use DWRITE(X,Y) in modules/symmetry_data_module.f90
progress 1920: DEBUG: use DWRITE(X,Y) in modules/int_send_2cob3c_module.f90p
progress 1921: OPLOT: print error message if reading NML failed
progress TAG V3_1_2
progress 1922: RUNPG: PG returns error only if $RET -ne 0
progress 1923: RUNPG: allow user to overwrite TTFSOUTPUTDIR
progress 1924: CLEAN: rm debug prints from main_slave.f90
progress 1925: HLRB2: compile optimizer with debug options
progress 1926: DEBUG: print proc ID with orbitalstore stats
progress 1927: CLEAN: rm debug prints from unique_atom_methods
progress 1928: OPTI: more info in error message
progress 1929: CLEAN: intent(in) for read-only args (called with loop indices)
progress 1930: RELGR: work with dervs(x,y) where x<=y
progress 1931: RELGR: store only dervs(i,j) with i<=j
progress 1932: CLEAN: dont compile unused code in integral_calc_quad_2cob3c.f90
progress 1933: RELGR: exchange 2 first args in pg_xx_put
progress 1934: RELGR: debug prints only
progress 1935: RELGR: exchange typ and irr in pg_xx_put
progress 1936: RELGR: meta(ty,ua,ub...), memory logs, flag reduce/bcast
progress 1937: RELGR: extract common newblk(ino) code
progress 1938: CLEAN: rm unused vars
progress 1939: RELGR: separate send_block/recv_block in bcast_block
progress 1940: RELGR: gradient_der_index(x,y,i_irrep) says which proc transforms xy-derivative
progress 1941: RELGR: use gradient_der_index(x,y,irr) for masking
progress 1942: RELGR: add %prev, add delblk(), use delblk() in unlink()
progress 1943: RELGR: store only UPPER TRIANGLE also of KIN and OVRL dervs
progress 1944: MAKE: use $(COMMLIBS) that becomes empty when make serial=1
progress 1945: NV: tool to debug open shell calculations {REMOVE} [nasluzov] (2610)
progress 1946: AS: New interface for EPE (1)
progress 1947: AS: New EPE user interface (2). Just not to forget
progress 1948: AS: New interface for EPE (3). To correspond comming modifications
progress 1949: AS: New interface for EPE (4). Bug fixing
progress 1950: NV: cleaning [nasluzov] (2783)
progress 1951: NV: do not calculate nuclear gradients when only cpks AB matrix is calculated [nasluzov] (2786)
progress 1952: NV: substitution of automatic arrays with allocatable, cleaning [nasluzov] (2787)
progress 1953: NV: new task keys, ts_search [nasluzov] (2788)
progress 1954: NV: new task keys: ts_search [nasluzov] (2789)
progress 1955: NV: task keys: new internal [nasluzov] (2790)
progress 1956: NV: cleaning [nasluzov] (2791)
progress 1957: NV: changed limits for RQN step, investigate why noline=.true. for quadratic line [nasluzov] (2792)
progress 1958: NV: futher investigate of linear search step code [nasluzov] (2793)
progress 1959: NV: mark 'm' is inserted after variable index to see behaiviour of [nasluzov] (2794)
progress 1960: NV: cpks b_on_file mode added [nasluzov] (2795)
progress 1961: NV: cosmetic changes [nasluzov] (2796)
progress 1962: NV: alwais write to flepo file if fixed orientation is used [nasluzov] (2797)
progress 1963: NV: allocate HBH when Qai H1ai and S1ai deallocated [nasluzov] (2798)
progress 1964: NV: cpksalloc extended whith memory optimization in cpks_constructs [nasluzov] (2799)
progress 1965: NV: memory optimization: allocate HBH when Q is deallocated,cleaning [nasluzov] (2800)
progress 1966: NV: new optimizer key, force_directed [nasluzov] (2810)
progress 1967: NV: limits changed [nasluzov] (2811)
progress 1968: NV: bugs fixed: corrections connected with recent change of allocopt_stat marking [nasluzov] (2812)
progress 1969: NV: change of marking in allocopt_stat [nasluzov] (2813)
progress 1970: NV: update mor informative diagnostic [nasluzov] (2814)
progress 1971: NV: cleaning [nasluzov] (2815)
progress 1972: NV: no cpks_coul_grads data path [nasluzov] (2816)
progress 1973: NV: no cpks_coul_dervs data route [nasluzov] (2817)
progress 1974: OPTI: unwind reference chains, print more data on error
progress 1975: OPTI: spelling, whitespace and ASSERT(n_coor==size(coor))
progress 1976: OPTI: init number_nolines=0 in optimizer
progress 1977: NV: no_cpks_coul_grads [nasluzov] (2832)
progress 1978: NV: no_cpks_coul_grads [nasluzov] (2833)
progress 1979: NV: no_cpks_coul_grads [nasluzov] (2834)
progress 1980: NV: no_cpks_coul_grads [nasluzov] (2835)
progress 1981: NV: no_cpks_coul_grads [nasluzov] (2836)
progress 1982: NV: no_cpks_coul_grads [nasluzov] (2837)
progress 1983: NV: no_cpks_coul_grads [nasluzov] (2838)
progress 1984: NV: no_cpks_coul_grads [nasluzov] (2839)
progress 1985: AS: Numerical calculation of cartesian hessian. Definition of step by namelist
progress 1986: NV: no_cpks_coul_grads: correction for run without dervs [nasluzov] (2850)
progress 1987: MEMLOG: dont trace structures as reals
progress 1988: NV: cleaning: no  call for quad_nens_mat for solvatation integral part [nasluzov] (2854)
progress 1989: NV: calculate and report coul_int_grad size [nasluzov] (2855)
progress 1990: NV: no work with quad_dens_mat for solvation integral part [nasluzov] (2856)
progress 1991: AS: "no_cpks_coul_grads" is defined as preprocessor option
progress 1992: NV: compute (unused) min_ewpcdist [nasluzov] (2858)
progress 1993: NV: print minimal distances from atoms to EPE [nasluzov] (2859)
progress 1994: NV: out of use variables deleted [nasluzov] (2860)
progress 1995: FIX: only:optimizer_write_cart_hess no more in use, but still make a trouble for some guys who use ancient code (li
progress 1996: NV: new key: relax_shells_only [nasluzov] (2862)
progress 1997: NV: cleaning [nasluzov] (2863)
progress 1998: NV: epe_task keys added [nasluzov] (2864)
progress 1999: MEMLOG: USE_MEMLOG in cpks/cpks_dens_calc
progress 2000: RELGR: ASSERT(mem==0) dont print it, and more
progress 2001: RELGR: rg_distr(2) distributes sec ders according to gradient_der_index(x,y,irr)
progress 2002: RELGR: call rg_distr(2) to DISTRIBUTE not rg_bcast(2) to BROADCAST
progress 2003: MEMLOG: function memusage() returns usage according to MEMLOG
progress 2004: MEMLOG: define MEMUSAGE(a) memusage() or 0
progress 2005: MEMLOG: dont trace structures as reals
progress 2006: MEMLOG: dont trace structures as reals in calc_3c_fitcontract
progress 2007: NV: task epe keys [nasluzov] (2891)
progress 2008: NV: cleaning and sincronization [nasluzov] (2892)
progress 2009: NV: relax_epe task key for optimizer input [nasluzov] (2893)
progress 2010: NV: bug fixed, memory leek on pc allocation, to be corrected [nasluzov] (2897)
progress 2011: NV: cleaning [nasluzov] (2898)
progress 2012: NV: forgotten comment added [nasluzov] (2899)
progress 2013: NV: forgotten delition added [nasluzov] (2900)
progress 2014: GXFILE: dont use non-advancing F90 IO if FPP_NO_F90_IO
progress 2015: AS: adaptation for Itanium Rocks cluster and for Compac compiler (large tasks)
progress 2016: AS: small bug
progress 2017: CLEAN: rm unused var
progress 2018: RELGR: per-inode size in ino%size
progress 2019: CPKS: preliminary FIX of out of boundary access in cpks_gamma
progress 2020: CPKS: preliminary FIX for not allocated %B
progress 2021: NV: mo_coul_onfile option to save memory in cpks calcs [nasluzov] (2905)
progress 2022: NV: mo_coul_onfile, probable bug for spinpolirized cpks fixed [nasluzov] (2906)
progress 2023: NV: check for consistency of epe parameters [nasluzov] (2907)
progress 2024: INTEL: workaround for nested IO lists
progress 2025: CLEAN: FIX format, rm extra closing brace
progress 2026: CLEAN: FIX use of uninitialized 1:dim, check array suze
progress 2027: INTEL: make help_totsym_cart automatic, thus always allocated
progress 2028: CLEAN: declare integralpar* vars PROTECTED if available
progress 2029: OUTPUT: replace stars *** with ===
progress 2030: OUTPUT: replace stars *** with === in grid_module
progress 2031: CLEAN: FIX the wrong error message
progress 2032: CLEAN: use density_calc_module only in subs solv_electrostat_module
progress 2033: CLEAN: use density_calc_module only in subs, xcfit_hamiltonian
progress 2034: CLEAN: use density_calc_module only in subs, xc_hamiltonian
progress 2035: SPLIT: export n_irrep, partners(:) from density_calc_module
progress 2036: SPLIT: split off cpksdervs_xc() sub into separate density_calc_cpks module
progress 2037: NV: controled screp size and position [nasluzov] (2912)
progress 2038: NV: sincronization after cleaning [nasluzov] (2913)
progress 2039: NV: requested comments added [nasluzov] (2914)
progress 2040: NV: timers for cpks charge overlab contribs [nasluzov] (2915)
progress 2041: NV: restored proper way to treat cpks charge overlap contribs restored [nasluzov] (2916)
progress 2042: NV: timers for cpks charge overlap contribs [nasluzov] (2917)
progress 2043: NV: dummy cpks_grad_fitmat deleted [nasluzov] (2918)
progress 2044: NV: p1 w1 timers [nasluzov] (2919)
progress 2045: NV: two matrix multiplications for old p1 and w1 [nasluzov] (2920)
progress 2046: NV: p1 and w1 timers [nasluzov] (2921)
progress 2047: NV: two matix multiplicatuions for h1imp [nasluzov] (2935)
progress 2048: NV: dgemm for p1 and w1 [nasluzov] (2936)
progress 2049: NV: swaping for s1, cleaning [nasluzov] (2937)
progress 2050: NV: cleaning [nasluzov] (2938)
progress 2051: NV: dgem for second part of transformation [nasluzov] (2939)
progress 2052: CLEAN: rm unused vars in modules/grid_module.f90
progress 2053: RELGR: always call rg_close in rel calcs
progress 2054: RELGR: make FS(MAXORD,MAXSYM) allocatable for component initlization
progress 2055: RELGR: swap file backend for relativisitc storage, 1
progress 2056: RELGR: firstblk, nextblk for iterating over blocks
progress 2057: RELGR: move symmetry index into metadata
progress 2058: RELGR: firstblk, nextblk for iterating over blocks, FIX
progress 2059: RELGR: firstblk(..,hash) swaps in data if required, filtering y match
progress 2060: RELGR: mem_unlink(ino,mask) drops only masked
progress 2061: RELGR: swapOut1/swapIn1 both accept hash to filter
progress 2062: RELGR: swapOut(ino,siz) until ino reduces to siz
progress 2063: TTFS: hide GETENV details in a sub, rm unneeded logic
progress 2064: TTFS: dont abort, just warn about unset environment
progress 2065: FPP: define FPP_NO_BIG_AUTOMATIC_ARRAYS if _COMPAC_FORTRAN or _ITANIUM_NSK or manually
progress 2066: PARA: dont USE modules in comm_module, rather naoborot
progress 2067: STRANGE: WARN about checksum mismatch, define FPP_NO_CHECKSUM to avoid it
progress 2068: RELGR: gradient_rel_index(i_grad,i_sym) is an index of a PROCESSOR
progress 2069: DEBUG: prepend all trace messages with MyID, wrap them into sub
progress 2070: INTEL: define DONT_OVERLOAD_PLUS is req not only by _COMPAC_FORTRAN
progress 2071: RGS: write to swap only dirty blocks, move out swp_inlist, swp_insert
progress 2072: RGS: distribution/bcasting data with swap, initial
progress 2073: RGS: rm unused vars
progress 2074: ABSOFT: ASSERT line too long for absoft
progress 2075: RELGR: FIX gradient distribution over proc, rm gradient_rel_n_coord
progress 2076: ABSOFT: absoft sneaks into do while(false) loop, FIX unassociated pointer access
progress 2077: IO: separate file_open/file_close
progress 2078: CLEAN: rm unused vars in eigen_data_module
progress 2079: EIGDAT: eigen_data_write/read without navorotov
progress 2080: IO: use write_buffer(filename,...) in reltrafo.f90
progress 2081: IO: use write_buffer(filename,...) in noRI_module.f90
progress 2082: IO: use write_buffer(filename,...) in int_resp_module.f90
progress 2083: IO: use write_buffer(filename,...) in int_send_2c_resp.f90
progress 2084: IO: use write_buffer(filename,...) in response_module.f90
progress 2085: IO: use write_buffer(filename,...) in resp_dipole_module.f90
progress 2086: CLEAN: dont Use io, Only: read_buffer
progress 2087: IO: use read_buffer(filename,...) in hfc_module.f90
progress 2088: IO: use read_buffer(filename,...) in tddft/read_module.f90
progress 2089: IO: use read_buffer(filename,...) in tddft/result_module.f90
progress 2090: IO: dont USE IO in eigen_data_module.f90
progress 2091: MAKE: rule to make fake fxdr.inc
progress 2092: IO: file_read/write for integers and FXDR backend
progress 2093: IO: CLEAN: comments and debug prints
progress 2094: IO: if present(stat) in file_read(...,stat) return errors, dont abort
progress 2095: RGS: for IO use wrappers from modules/io.f90
progress 2096: RGS: comment, debug print
progress 2097: NV: new keys: update_fromcartesian task_priority [nasluzov] (2954)
progress 2098: NV: update_fromcartessian [nasluzov] (2955)
progress 2099: NV: updat_fromcartessian [nasluzov] (2956)
progress 2100: NV: update_fromcartessian [nasluzov] (2957)
progress 2101: NV: small easy bug fixes [nasluzov] (2958)
progress 2102: AS: to avoid redeclaration n_irrep. Was it corrected already?
progress 2103: AS: New EPE interface - adding fogotten condition of compilation
progress 2104: AS: not only in verbose regime
progress 2105: AS: New EPE intarface. Patch 1
progress 2106: adding machine.inc file for AS home computer
progress 2107: AS: serial run for berinda
progress 2108: AS: New EPE intarface. Patch 2
progress 2109: AS: New EPE intarface. Patch 3
progress 2110: AS: New EPE intarface. Patch 4
progress 2111: AS: New EPE intarface. Patch 5
progress 2112: AS: EPE interface: removing merge conflict
progress 2113: AS: New EPE intarface. Patch 6
progress 2114: AS: New EPE intarface. Patch 7
progress 2115: AS: New EPE intarface. Patch 8
progress 2116: AS: EPE interface: removing merge conflict 2
progress 2117: AS: New EPE intarface. Patch 9
progress 2118: AS: EPE interface: removing merge conflict 3
progress 2119: AS: New EPE intarface. Patch 10
progress 2120: AS: New EPE intarface. Patch 11
progress 2121: AS: New EPE intarface. Patch 12
progress 2122: AS: New EPE intarface. Patch 13
progress 2123: AS: New EPE intarface. Patch 14
progress 2124: AS: New EPE intarface. Patch 15
progress 2125: AS: New EPE intarface. Patch 16
progress 2126: AS: New EPE intarface. Patch 17
progress 2127: AS: EPE interface: removing merge conflict 4
progress 2128: AS: New EPE interface. Patch 18
progress 2129: AS: New EPE interface. Patch 19
progress 2130: AS: to calculate solvation 2nd derivatives
progress 2131: AS: Extention of AlSiO EPE force field
progress 2132: AS: Forgotten definition for old EPE
progress 2133: AS: One more forgotten definition for old EPE
progress 2134: AS: One more fogotten definition for old EPE (1)
progress 2135: AS: EPE interface: new_reg=.true. now
progress 2136: AS: New EPE interface - additional checking
progress 2137: AS: More defaults for ewald_new
progress 2138: AS: additional alloc checking in EPE
progress 2139: AS: Ordering cores and shells
progress 2140: AS: New utility to check epe.r, epe.pcr and ewald.pcr files
progress 2141: AS: EPE interface: manual attempt to resolv conflict of merging
progress 2142: AS: EPE interface: small modification
progress 2143: AS: update PG documentation (epe, pdc, mm, solv)
progress 2144: AS: as new EPE interface is not well tested old version should be kept for general use
progress 2145: EPE: restore WITH_EPE=0 build
progress 2146: RGS: FIX segfault in debug prints of .not.present(args)
progress 2147: XC: FIX NaN GGA energies in polarized SO calculations
progress 2148: TRIVIA: comments and ASSERT in energy_calc_module
progress 2149: IO: use more portable version, avoid ifndef _COMPAC_FORTRAN in xc_func.f90
progress 2150: CLEAN: use energy_calc_module once
progress 2151: CLEAN: rm unused vars if not WITH_EPE
progress 2152: SUNF95: FIX questionable syntax
progress 2153: SUNF95: FIX questionable syntax in init_tddft_module.f90
progress 2154: SUNF95: dont use non-portable eof() in resp_dipole_module.f90
progress 2155: SUNF95: dont use non-portable eof() in init_tddft_module.f90
progress 2156: SUNF95: dont use non-portable eof() in response_module.f90
progress 2157: NV: smal bug fixed for restricted rfo TS search [nasluzov] (3070)
progress 2158: NV: format extended for relativistic energies [nasluzov] (3071)
progress 2159: NV: split temp co_i [nasluzov] (3043)
progress 2160: NV: new task keys [nasluzov] (3044)
progress 2161: NV: split temp co_i no_co_ai [nasluzov] (3045)
progress 2162: NV: no_co_ai [nasluzov] (3046)
progress 2163: NV: no_co_ai [nasluzov] (3047)
progress 2164: AS: New EPE interface: small bug fixed
progress 2165: AS: small modification
progress 2166: AS: correction of wrong syntax
progress 2167: AS: Al2O3 and MgO force fields for EPE
progress 2168: AS: update of EPE documentation
progress 2169: AS: Basis sets used in covEPE calculations
progress 2170: AS: Al full electron basis was added to set of used covEPE basis sets
progress 2171: AS: covEPE used bases were included in EPE library
progress 2172: AS: Correction of wrong basis of border Oxygen
progress 2173: AS: Bug of merging was delated
progress 2174: NV: variant to be consistent with SB XC procedures [nasluzov] (3065)
progress 2175: NV: variant consistent with SB XC procedures [nasluzov] (3066)
progress 2176: NV: version consistent with SB XC procedures [nasluzov] (3067)
progress 2177: NV: SB XC procedures are in but switched out [nasluzov] (3068)
progress 2178: NV: keys to run TS search [nasluzov] (3069)
progress 2179: NV: WITH_FXDR [nasluzov] (3072)
progress 2180: NV: WITH_FXDR [nasluzov] (3073)
progress 2181: NV: WITH_FXDR [nasluzov] (3072)
progress 2182: MAKE: compile WITH_FXDR on make/olga.inc
progress 2183: RGS: FIX SIGSEGV in SO run: skip rg_close if not in use
progress 2184: CMPLX: FIX conversion to complex: cmplx is single prec by default 1
progress 2185: CMPLX: FIX conversion to complex: cmplx is single prec by default 2
progress 2186: CMPLX: FIX conversion to complex: cmplx is single prec by default 3
progress 2187: CMPLX: FIX conversion to complex: cmplx is single prec by default 4
progress 2188: CMPLX: FIX conversion to complex: cmplx is single prec by default 5
progress 2189: CMPLX: FIX conversion to complex: cmplx is single prec by default 6
progress 2190: TAG V3.1.2a5
progress 2191: NV: correction for rfo-step TS search [nasluzov] (3081)
progress 2192: NV: original expresion for alpha in step restriction does not work [nasluzov] (3083)
progress 2193: NV: expression for restricted_i_rfo energy predictions changed [nasluzov] (3084)
progress 2194: NV: corected allocopt_stat [nasluzov] (3085)
progress 2195: NV: sincronization of code. cosmetic changes [nasluzov] (3086)
progress 2196: NV: ts_scan option [nasluzov] (3087)
progress 2197: NV: ts_scan option [nasluzov] (3088)
progress 2198: NV: ts_scan [nasluzov] (3089)
progress 2199: NV: ts_scan key [nasluzov] (3090)
progress 2200: LB94: step towards the best
progress 2201: TDDFT: Stupid hydrogen case
progress 2202: TDDFT: bug in no RI integral
progress 2203: RESPONSE: small changes in default
progress 2204: RESPONSE: now the oscillator strength do not divide on the partner numbers
progress 2205: RESPONSE: TWO CENTER IS INCLUDED INDIAGONAL CALCULATIONS + CLEANING
progress 2206: RESPONSE(FIX): S-T case implementation in noRI module
progress 2207: RESPONSE(FEATURE): the output of three components of dipole has been added
progress 2208: RESPONSE(FEATURE): in case of no_RI the main diagonal will consist only from Coulomb part
progress 2209: RESPONSE(CLEAN): remove some debug information
progress 2210: RESPONSE(CLEAN): remove some prints
progress 2211: RESPONSE(FIX): the wrong messagetag bug
progress 2212: REPAIR: WITH_SECDER = 0 and NEW_INTEGRALS=0
progress 2213: RESPONSE: bugfix
progress 2214: RESPONSE: cosmetic changes
progress 2215: RESPONSE: some changes in DVDSON, for Rb Rc Rp
progress 2216: RESPONSE: change of output format
progress 2217: RESPONSE: LANCSZOS changes
progress 2218: RESPONSE: bugfix, work with an array of zero length
progress 2219: RESPONSE: cosemtic changes and output lay out
progress 2220: RESPONSE: output lay out
progress 2221: RESPONSE: bugfix, work with array of zero length
progress 2222: RESPONSE: timings are introduced
progress 2223: RESPONSE: just new timings
progress 2224: RESPONSE: increase the number of lowest transitions paar by default from 10 to 30
progress 2225: RESPONSE: timings
progress 2226: RESPONSE: bugfix
progress 2227: RESPONSE: NV conflicts resolved
progress 2228: AS: correction of EPE documentation
progress 2229: AS : To avoide non stoped process of EPE relaxation
progress 2230: AS: New EPE - correct position of if operator
progress 2231: AS: Correct convertion of Cartesian Hess into Intrenal one
progress 2232: AS: New EPE - bug fixed in ewald_new
progress 2233: AS: New possibility of genlat utility
progress 2234: AS: New EPE interface: bug FIXED in input_write procedure
progress 2235: AS: write input QMMM - output correction
progress 2236: AS: to avoid intersection with old EPE interface
progress 2237: AS: mixing solv charges during SCF cycles. To improve convergence
progress 2238: AS: Solv charge mixing - forgotten deallocation
progress 2239: AS: Solv charges mixing - small bug fixed
progress 2240: AS: Solv charges mixing - small bug fixed (1)
progress 2241: AS: Solv charge mixing - small bug fixed (2)
progress 2242: AS: Correction of EPE documentation
progress 2243: AS: Solvation effect: no updating solv charges during some SCF cycles
progress 2244: AS: Updating solvation user manual
progress 2245: AS:modification to avoid cross use operation
progress 2246: AS: calculations of eigenvalues affect hessian calculation (MM). Now commented
progress 2247: NV: allocopt_stat extended to 12 [nasluzov] (3121)
progress 2248: MOLMECH: explicit interface for main_molmech()
progress 2249: MOLMECH: use explicit interface for main_molmech()
progress 2250: INTEL: version 9.1 implements PROTECTED attribute
progress 2251: INTEL: skip more from mod-files when comparing
progress 2252: MAKE: tell "make" to look into ./include for fake fxdr.inc
progress 2253: FXDR: optional use of FXDR lib for disk IO
progress 2254: OPTI: FIX too long a line in ABORT()
progress 2255: TAG V3.1.2 ALPHA 7
progress 2256: VERSION: bump the version to V3.1.2
progress 2257: TAG V3.1.1 BUILD 2 (previous tag named V3.1.2 is a typo!)
progress 2258: GX: read only the first number in the legacy line of gxfile
progress 2259: GX: write large total energies in wider F24.12 field
progress 2260: GX: resolve F24.12 conflict in V3.1.1
progress 2261: GX: resolve F24.12 conflict in V3.1.2
progress 2262: TAG V3.1.1pre1.TD-stable
progress 2263: RESPONSE: small bugfix
progress 2264: RESPONSE: bugfix ADVANCE="NO"
progress 2265: RESPONSE: small bug in timings
progress 2266: RESPONSE: 0.0 instead 0.0_r8_kind
progress 2267: RESPONSE: patch for fortcom (wrong intent)
progress 2268: NV: vn: synchronization with my version [nasluzov] (3137)
progress 2269: NV: vn: sincronization with my version [nasluzov] (3138)
progress 2270: NV: vn: sincronization with my version [nasluzov] (3139)
progress 2271: NV: vn: syncronization withy my version [nasluzov] (3140)
progress 2272: MM: FIX erroneous mm/mult_dar: shape conflict
progress 2273: MAKE: enable no_cpks_coul_grads=1 by default
progress 2274: AS: EPE: 3body interaction for impurities now is not parallel calculated. IMPORTANT
progress 2275: AS: updating solvation documentation
progress 2276: AS: memory reducing during disp-rep 2nd deriv calculation
progress 2277: AS: simplification of code
progress 2278: MM: FIX erroneous restriction: shape of square is same on transpose
progress 2279: XC: FIX rhs shape on assignment, exposed by gfortran
progress 2280: OPTI: FIX re-opening of optimizer.input, close file before exit
progress 2281: NV: fixed spin difference for spin restricted case results in error. Corrected [nasluzov] (3288)
progress 2282: FITFCT: dont abort if fit basis (eg r2) is empty, hope for best
progress 2283: FITFCT: dont even start with other irreps if not operations_response
progress 2284: SHGI: print only 10 warnings that NAB==0
progress 2285: SOLV: always integralstore_deallocate_pcm() on master, FIX mem leak
progress 2286: RGS: print time taken by rg_bcast()
progress 2287: RGS: wider I6 format for integers
progress 2288: RGS: less verbose rg_bcast()
progress 2289: OPTI: ABSOFT has problems with the logic or names, doesnt enter the if stmt
progress 2290: CLEAN: accept both spellings freq_analyt and freq_analit
progress 2291: ABSOFT10: FIX SIGSEGV in FORALL with ABsoft v10
progress 2292: SHGI: split shgi_set_ovrl() off shgi_2c()
progress 2293: CPKS: dont rely on %h1ai dimensions, use %HBH instead
progress 2294: SHGI: distinguish shgi_set_ovrl() and (sometimes unused) shgi_2c()
progress 2295: SHGI: make SDSOLV a local var in shgi_sd_solv_drv()
progress 2296: SHGI: take shgi_glob_alloc/free away from shgi_set_ab/close_ab
progress 2297: SHGI: rm unused state flag ISLSD
progress 2298: SHGI: move shgi_set_ab/close_ab and shgi_set_ovrl into separate mod shgi_ab
progress 2299: SHGI: assert S5/K4 are allocated in shgi_2c
progress 2300: SHGI: dont call unused shgi_close_abc from shgi_sd_solv_drv
progress 2301: SHGI: move shgi_pot_drv, shgi_gr_solv_drv, shgi_sd_solv_drv into separate shgi_slv
progress 2302: SHGI: change iteration order over third center in ADKH
progress 2303: SHGI: comments only
progress 2304: SHGI: rm unused kinematic factor in ADKH
progress 2305: SHGI: store both p2 and td=p2/2
progress 2306: SHGI: in ADKH use offset kin-facs A-1,B-1,X-1
progress 2307: SHGI: in ADKH rm unused code
progress 2308: SHGI: in ADKH dkh2() retruns rel corrections only
progress 2309: SHGI: rm unused latex preable from DOC
progress 2310: SHGI: shellNum(UA,L) returns linear index uaL of the shell
progress 2311: SHGI: upackSS() does real UNPACK
progress 2312: SHGI: in ADKH call shgi_adkh_kin before C-loop, shgi_adkh_nuc inside of it
progress 2313: SHGI: restore normal iteration order over 3rd center C
progress 2314: SHGI: in ADKH apply FW-trafo to off-diag NUC and KIN ints
progress 2315: SHGI: use constants directly
progress 2316: SHGI: noop: capitalize CUTOFF
progress 2317: SHGI: move AEXP,BEXP,XA,XB to shgi_common
progress 2318: SHGI: unpack KNTC,OVRL right after transformation
progress 2319: SHGI: separate shgi_2c into shgi_kin, shgi_gr_kin, and shgi_sd_kin
progress 2320: SHGI: mv shgi_kin, shgi_gr_kin, and shgi_sd_kin into shgi_ab
progress 2321: SHGI: shgi_adkh_kin is now a wrapper around shgi_kin
progress 2322: SHGI: FIX problem in ADKH with n_equivalent/=0
progress 2323: SHGI: comments only
progress 2324: SHGI: shgi_atomic assumes single center spherical symmetry
progress 2325: SHGI: whitespace
progress 2326: SHGI: fall-through to atomic code from shgi_kin
progress 2327: SHGI: shell is a better name ...
progress 2328: CONSTANTS: tabulate factorial(L) in real :: FAC(0:17)
progress 2329: INCLUDE: FPP_TIMER_VARS(t) is a list of timer vars (e.g. for import)
progress 2330: SHGI: add timer for ADKH
progress 2331: SHGI: print ADKH timer
progress 2332: SHGI: in ADKH prapare rel contractions on the fly
progress 2333: SHGI: indent by whitespace
progress 2334: SHGI: rm dead wrong code
progress 2335: SHGI: wd_to_abc(...) now accept iop=+1,0,-1
progress 2336: SHGI: abort if entering dead code
progress 2337: SHGI: return quick zero 2c-grads if A==B
progress 2338: SHGI: imports and variables in shgi_gr_drv
progress 2339: SHGI shgi_adkh_gr_{kin,nuc} apply rel projection to gradients
progress 2340: SHGI: two global temp vars for (A,B,C)-gradients
progress 2341: SHGI: invoke ADKH also for gradients
progress 2342: SHGI: trafo2() to replace kin2/nuc2
progress 2343: SHGI: transform ints and grads by trafo2
progress 2344: SHGI: rm unues kin2/nuc2
progress 2345: SHGI: ident by whitespace
progress 2346: SHGI: shgi_adkh_sd_{kin,nuc} apply rel projections to sec-der ints
progress 2347: SHGI: SDABC1,SDABC2 are temp vars for sec ders wrt (A,B,C)
progress 2348: SHGI: declare and set same vars also in shgi_sd_drv
progress 2349: SHGI: apply rel contractions to second derivatives in ADKH
progress 2350: ADKH: invoke SHGI with IADKH flag is requested in input
progress 2351: SHGI: shgi_timing(res) prints timings if dt<=res
progress 2352: SHGI: unconditionally print timings at the end of integral part
progress 2353: VERSION: bump the version to V3.1.3
progress 2354: TAG V3.1.3 ALPHA 1 (adkh)
progress 2355: SHGI: debug output shorter lines with Intel
progress 2356: SHGI: FIX ASSERT(ready(uaL)) -- check/prep contractions right before use
progress 2357: TAG V3.1.3 ALPHA 1
progress 2358: SHGI: always WITH_SHR_DXF
progress 2359: SHGI: always WITH_SHR_DXF never OLD_CODE_FOR_MANY_PCS
progress 2360: SHGI: do sec-ders of PCs same way as grads of PCs
progress 2361: SHGI: DOC augmented by atomic integrals
progress 2362: SHGI: second arg in shgi_pseu_set_abc is the derv order
progress 2363: SHGI: implement SHR_D5Fv as counterpart to SHR_D5Av
progress 2364: SHGI: shgi_dww_to_dab() converts RSH-dervs wrt W to RSH-drvs wrt A and B
progress 2365: SHGI: shgi_rel_nuc and Co that dont need angular part
progress 2366: SHGI: shgi_rel_nuc and Co called with coords of 3rd center
progress 2367: SHGI: shgi_pseu0 and Co do not expect precomputed ang part
progress 2368: SHGI: only compute angular part in shgi_set_c for fit ints
progress 2369: SHGI: reuse code in shgi_pcm
progress 2370: SHGI: shgi_atomic() also comoutes NUCL and SREL ints
progress 2371: SHGI: in ADKH use shgi_atomic to compute diag NUCL/SREL ints
progress 2372: SHGI: more DOC on atomic ints
progress 2373: SHGI: rm dim arg from RPT(), rename
progress 2374: SHGI: comments in t_diag() only
progress 2375: SHGI: reorder/rename args in load()
progress 2376: SHGI: DKH via explicit W1 generator
progress 2377: SHGI: rm older dkh2() sub
progress 2378: SHGI: rm ifdefed code
progress 2379: SHGI: lowercase kinematic factors
progress 2380: SHGI: compute corrections not as rel-nrel diff
progress 2381: SHGI: sign changes in nuc1()
progress 2382: SHGI: dkh2() outputs W-generator is latter is present
progress 2383: SHGI: 1) shgi_adkh_atom is responsible for preparation of contractions
progress 2384: SHGI: 2) extend rel-trafos of inter-atomic ints beyond fpFW
progress 2385: SHGI: # define FPP_TIMERS 2 in shgi_adkh
progress 2386: SHGI: 3) call shgi_adkh_atom for atoms A and B before any integral eval
progress 2387: SHGI: CLEAN spelling and dont USE_DEBUG
progress 2388: MM: funm(M,fun) computes user-supplied matrix function fun(M)
progress 2389: SHGI: true unitary matrix DKH for inter-atomic ints
progress 2390: SHGI: minor changes in DOC of atomic ints
progress 2391: SHGI: FIX taylor series of sqrt(1+x)-1
progress 2392: SHGI: longer taylor series for sqrt(1+x)-1, new fun 1/sqrt(1-x)-1
progress 2393: SHGI: FIX metric transformation in trafo2()/kin()
progress 2394: SHGI: fix comments in trafo2()/kin()
progress 2395: TAG V3.1.3 ALPHA 5
progress 2396: CLEAN: dont check same condition twice
progress 2397: CLEAN: rm ifdefed code
progress 2398: CLEAN: pmunu(:,:) belong into argument list
progress 2399: CLEAN: rm unused var k2dr use j_grad instead
progress 2400: CELAN: rm debug print
progress 2401: CLEAN: rm unused vars from quad_density_mat()
progress 2402: CLEAN: in quad_density_mat() replace unused args by actual (output) parameter
progress 2403: CLEAN: quad_density_mat() does not deal with grads, potens, etc
progress 2404: TAG V3.1.3a7 ALPHA 7
progress 2405: CLEAN: include def.h just before other imports
progress 2406: TIME: rm ifdef _HP branch for HP-UX
progress 2407: TIME: rm old _VPP branch in time_module
progress 2408: CLEAN: replace tab character in input_module.f90
progress 2409: READ_INPUT: if molmech or optimizer or lattice, close input and exit
progress 2410: CLEAN: rm tab chars from operations_module.f90
progress 2411: CLEAN: rm tabs in opt_data_module.f90p
progress 2412: GNU: make gfortran happy in debug.f90
progress 2413: GNU: use full names for init/done, make gfortran happy
progress 2414: GNU: rm implicit loop in write, make gfortran happy
progress 2415: RUNPG: abort early if executable does not exists
progress 2416: RUNPG: make default scratch dir /tmp/USERNAME
progress 2417: CLEAN: rm questionable assignment, needs approval of VN
progress 2418: INPUT: compile only one branch if or if not WITH_OLD_INPUT
progress 2419: INPUT: abort if iostat/=0, not only if iostat>0, on reading tasks/operations
progress 2420: INPUT: select case in operations_read(), dont sneak-peek into input twice
progress 2421: TIME: base preprocessing on availability of subs, not on machine names
progress 2422: GNU: fix upper dimension of temp vars, make gfortran happy
progress 2423: TAG V3.1.3 ALPHA 6 GNU
progress 2424: SHGI: exact decoupling applied to off-diag
progress 2425: AS: New EPE: more bases for EPE
progress 2426: SHGI: switch to IO-ADKH, disabled ifdef ADKH_COMPAT
progress 2427: SHGI: rm unused import of options_atomic_dkh
progress 2428: CLEAN: include def.h
progress 2429: CLEAN: indent case-entries
progress 2430: OPTIONS: ioption(op) reterns integer val, option(op) -- logical
progress 2431: OPTIONS: use option(adkh) in integral_calc_quad_2cob3c
progress 2432: STRINGS: added isspace, ispunct, issepar(ator)
progress 2433: STRINGS: takeword(string,position) returns the next word in string(position:)
progress 2434: OPTIONS: parse RELATIVISTIC = ADKH:Inf in input
progress 2435: CLEAN: rm tabs and duplicates
progress 2436: SHGI: run-time switch between infinite order/legacy ADKH
progress 2437: SHGI: extended DOC with modular approach to integral backend
progress 2438: NV: AM correction confirmed [nasluzov] (3289)
progress 2439: RUNPG: FIX no machine for LINUX architecture, strip our domain
progress 2440: CLEAN: rearrange and align exports in filename_module
progress 2441: TMPDIR: tmpfile(file) returns $TMP_DIR/file
progress 2442: INPUT: write new_input into private TMP_DIR, FIX simultaneous jobs in same dir
progress 2443: FORTRAN: init pointer components to NULL in unique_atom_module
progress 2444: TAG V3.1.3 ALPHA 9
progress 2445: SHGI: DOC closed expressions for finite nucleus
progress 2446: SHGI: DOC convert to lyx 1.5 format
progress 2447: SHGI: DOC more on SR mat els of finite nuc, spell-checked
progress 2448: SHGI: DOC fix artefacts of conversion
progress 2449: SHGI: DOC finite nucleus integrals, also SR
progress 2450: SHGI: shgi_atomic now accepts finite radius of nuclues
progress 2451: SHGI: in shgi_adkh_nuc call atomic sub with nuc radius
progress 2452: SHGI: CLEAN, inline checking availability of contractions
progress 2453: SHGI: call preparations of rel contractions with fin nuc size
progress 2454: NV: ubstitute sed with perl command [nasluzov] (3306)
progress 2455: NV: set status to 1 at deallocate [nasluzov] (3307)
progress 2456: LCGTO: comment unused fit_coeff_read and fit_coeff_read_chargefitnorm
progress 2457: CLEAN: whitespace: rm tabs
progress 2458: SHGI: DOC ss-integral of exp(-ar^2)/r
progress 2459: CLEAN: whitespace, indent in unique_atom_methods.f90
progress 2460: CLEAN: spelling
progress 2461: CLEAN: whitespace, rm tabs
progress 2462: CLEAN: whitespace, rm tabs in density_calc_module.f90p
progress 2463: COREDENS: unwind the logic with various unique_atom_alloc()s
progress 2464: CLEAN: whitespace, rm tabs in unique_atom_methods.f90
progress 2465: COREDENS: WITH_CORE_DENS enabled by default
progress 2466: COREDENS: ifdef WITH_CORE_DENS the core density code
progress 2467: CLEAN: comments for (unused) ff-charge norms
progress 2468: DEBUG: debug prints
progress 2469: COREDENS: preps for use of core/atomic density in all-electron calcs
progress 2470: COREDENS: shgi_atomic_ints uses shgi_atomic_coul for finite nucl
progress 2471: COREDENS: if atomic dens is avail in UA struct, use screened poten in ADKH
progress 2472: COREDENS: FIX reading pp-bases which always prowide (fake) core density
progress 2473: COREDENS: initialize pseudopot_present and core_density_setup to false
progress 2474: COREDENS: FIX setting global pseudopot_present to true if ANY atom matches
progress 2475: TAG V3.1.3 ALPHA 10
progress 2476: NV: array co_ai is treated by parts to decrease memory demand [nasluzov] (3337)
progress 2477: NV: co_ai treated by parts to decrease memory demand [nasluzov] (3338)
progress 2478: NV: co_ai treated by parts to decrease memory demand [nasluzov] (3339)
progress 2479: NV: update to see what cpks stores are allocated [nasluzov] (3340)
progress 2480: NV: update with minimum cpks stores simultaniously in memory [nasluzov] (3341)
progress 2481: NV: dummy parts deleted [nasluzov] (3342)
progress 2482: NV: 3D co_i spitted in 4 parts to decrease memory demand [nasluzov] (3343)
progress 2483: NV: arbitrary spliting of cpks 3-center temps to decrease memory [nasluzov] (3344)
progress 2484: NV: arbitrary splitin of cpks 3-center temps to save memory [nasluzov] (3345)
progress 2485: NV: no AB allocated for first cpks_xc call [nasluzov] (3346)
progress 2486: NV: cleaning from dummy cpks fragments [nasluzov] (3347)
progress 2487: NV: to fix remaining memory leaks [nasluzov] (3348)
progress 2488: NV: to fix remaining mem leaks [nasluzov] (3349)
progress 2489: NV: to fix remaining leaks [nasluzov] (3350)
progress 2490: NV: to xix remaning leaks [nasluzov] (3351)
progress 2491: NV: cleaning [nasluzov] (3352)
progress 2492: NV: to fix remaining leaks [nasluzov] (3353)
progress 2493: NV: to fix remaining leaks [nasluzov] (3354)
progress 2494: NV: to fix remaining leaks [nasluzov] (3355)
progress 2495: NV: to  fix remaining leaks [nasluzov] (3356)
progress 2496: resolution: print only 10 warnings, but the sub was moved to shgi_ab.f90
progress 2497: CLEAN: s/tabs/8spaces/
progress 2498: CLEAN: s/tab/8spaces/g in gradient_data_module.f90p
progress 2499: CLEAN: comments only
progress 2500: CLEAN: make intel 9.0 happy
progress 2501: CLEAN: rm unused vars in main_gradient
progress 2502: GXFILE: append dipole moments without close/open cycle
progress 2503: DEBUG: intel provides isNaN(x) use that if WITH_ISNAN
progress 2504: resolution: made intel compiler happy, and logic unwind
progress 2505: CLEAN: comment weight_grads_ph .eqv. weight_grads_ph which is always true
progress 2506: CLEAN: use local vars for loops
progress 2507: CLEAN: ifdef UNUSED and duplicated code
progress 2508: CLEAN: s/tabs/8spaces/g
progress 2509: CLEAN: comments and whitespace
progress 2510: CLEAN: comments and whitespace in main_scf.f90
progress 2511: AD: autodiff module for automatic fst- and snd-derivatives
progress 2512: AD: autodiff of second order for multivariate functions
progress 2513: AD: triangular storage for 2nd ders, sanity checks
progress 2514: MEMLOG: dont memlog structures, only reals
progress 2515: AD: taylor(p) returns a real array, rm unused mkvar(p)
progress 2516: AD: becke_step_module contains working examples for autodiff
progress 2517: AD: preprocessing flags for autogenerated autodiff files
progress 2518: CLEAN: rm unused imports in atomicweight-functions
progress 2519: MAKE: sync module dirs in inc-files: +autodiff+libdftauto
progress 2520: MAKE: libttfs_autodiff.a make-rules (not yet used)
progress 2521: GW: alternative code for grid weight derivatives, respects atomic sizes
progress 2522: GW: link autodiff lib for new grid weight code
progress TAG V3_1_3_ALPHA_13
progress 2523: NV: tsscan sphere model initional implementation [nasluzov] (3371)
progress 2524: NV: tsscan sphere model init implamentation [nasluzov] (3372)
progress 2525: NV: tsscan sphere model initial implementation [nasluzov] (3373)
progress 2526: NV: tsscan sphere model initial implementation [nasluzov] (3374)
progress 2527: NV: tsscat sphere model initial implementation [nasluzov] (3375)
progress 2528: NV: tsscan sphere model implemented [nasluzov] (3376)
progress 2529: NV: tsscan sphere model initial implementation [nasluzov] (3377)
progress 2530: NV: tsscat sphere model initial implementation [nasluzov] (3378)
progress 2531: NV: complited version of tsscan sphere model [nasluzov] (3379)
progress 2532: NV: completed version of tsscan sphere model [nasluzov] (3380)
progress 2533: NV: tsscan sphere model completed [nasluzov] (3381)
progress 2534: NV: completed tsscan sphere model [nasluzov] (3382)
progress 2535: NV: input instruction for tsscan sphere model [nasluzov] (3400)
progress 2536: NV: tsscan sphere model reaction path search [nasluzov] (3401)
progress 2537: NV: tsscan sphere model reaction path [nasluzov] (3402)
progress 2538: NV: tsscan sphere reaction path [nasluzov] (3403)
progress 2539: NV: tsscan sphere model reaction path [nasluzov] (3404)
progress 2540: NV: sphere model reaction path [nasluzov] (3405)
progress 2541: NV: sphere model reaction path [nasluzov] (3406)
progress 2542: resolution: dont use allocopt_module in hesse_main
progress 2543: NV: toll to move atoms [nasluzov] (3409)
progress 2544: NV: tool to move atoms [nasluzov] (3410)
progress 2545: NV: qst_step added [nasluzov] (3411)
progress 2546: NV: qst_step [nasluzov] (3412)
progress 2547: NV: bug fixed [nasluzov] (3413)
progress 2548: NV: futher developing of tsscan sphere code [nasluzov] (3414)
progress 2549: NV: cleaning [nasluzov] (3415)
progress 2550: NV: futher tsscan_sphere dev [nasluzov] (3416)
progress 2551: CLEAN: s/tab/8spaces/g in ./optimizer/coordinates_module.f90
progress 2552: CLEAN: better error message for "rubbish here"
progress 2553: CLEAN: debug prints and comments in optimizer/frequency_module.f90
progress 2554: CLEAN: s/tab/8spaces/g in ./optimizer/optimizer.f90
progress 2555: CLEAN: whitespace, comments and debug prints in optimizer/optimizer.f90
progress 2556: CLEAN: rm unused vars
progress 2557: OPTI: pass B-matrices and coordinates explicitly as args
progress 2558: OPTI: always use hesse_cartesian.dat if found
progress 2559: MAKE: link MKL impl of LAPACK statically on HLRB2
progress 2560: INTEL: make Intel 10.1 happy, FIX runtime dealloc error
progress 2561: INTEL: make Intel 10.1 happy, FIX runtime errors
progress 2562: SHGI: comment debug prints
progress 2563: INTEL: FIX incrrect dgemm argument, Intel 10.1 doenst get size(pointer) right
progress 2564: INDENT: NOOP: indent subroutine coul_imp_grads
progress 2565: CLEAN: decl cpks_m inside sub, cycle if possible, format prints in solve_cpks()
progress 2566: CLEAN: less ifdef/else logic
progress 2567: INTEL: FIX incorrect arg 10 in dgemm, dont call dgemm with zero-sized arrays
progress 2568: OPTI: better error message if hesse_cartesian.dat is wrong
progress 2569: OPTI: dont check for NaNs, rather dont produce them, yet another acos
progress 2570: RGS: match_meta(meta,mask) matches alllways if not present(mask)
progress 2571: RGS: use exact matching by meta-data not its (non unique?) hash
progress 2572: RGS: CLEAN, rm unused ifdefed code
progress 2573: RGS: define DBG to comment the debug prints
progress 2574: RGS: add and print timers total/disk/broadcast
progress 2575: RGS: another DBG to comment debug prints
progress 2576: RGS: in oom_inode() first swap data matching cur_hash then continue if necesary
progress 2577: RGS: group sec-ders into 12x12 blocks, hash is not unique
progress 2578: CLEAN: rm unused arg from unsymadp2c() in integral_calc_quad_2cob3c.f90
progress 2579: SHGI: relativisitc = ADKH:fpFW introduces downgraded (bad!) ADKH
progress 2580: SHGI: dont fail at IO-ADKH with Z==0 (e.g. BSSE)
progress 2581: WIGNER: FIX erroneous (too weak) condition abs(m1)>j1**2
progress 2582: FACT: initialize module vars in calc_3c_init() only once
progress 2583: WIGNER: extend factorial to 20!, check arr bounds, use floating arithmetics; FIX NaNs on g-funcs
progress TAG V3_1_3_BETA_3
progress 2584: TAG V3.1.2 BUILD 6 (V3.1.2.6)
progress 2585: OPTI: FIX initalization of residual before starting acumulation
progress 2586: OPTI: abort on non-existing methods
progress 2587: OPTI: step_module_persistent_state(action,iounit) saves/restores module state
progress 2588: resolution: make less_t_r_curr global for saving/restoring
progress 2589: OPTI: persistent_state(action) saves/restores optimizer state to disk
progress 2590: OPTI: save/restore optimizer state across carsh/restart
progress 2591: OPTI: add section headers, save/restore only valid GDIIS points in step_module_persistent_state()
progress 2592: OPTI: for compatibility only use persistent state if optimizer.state (may be empty) exists
progress 2593: MM: in generalized eigensolver report status INFO if non-zero
progress 2594: OPTI: comments only
progress 2595: OPTI: LOGIC CHANGED - invoke RS-RFO only if indeed step_length > trust_radius
progress 2596: OPTI: in set_internals() better reports for all bad coordiantes, only then abort
progress 2597: AS: space grid symmetrization for solvation and PDC (correction for D3H and C3H)
progress TAG V3_1_3_BETA_5
progress 2598: CLEAN: dont print distribition of sec ders over procs
progress 2599: OPTI: in qn_step() and another init local step var to zero
progress 2600: TIMERS: make FPP_CLK_TIMER_VALUE(t) return time in seconds, not in ticks
progress 2601: TIMERS: usrtime() and clktime() from time_module return usr and wall clock time
progress 2602: TIMERS: print usr and clock time at the end of run
progress 2603: INTS: set integralpar_runtype to the name of integral run
progress 2604: TIMERS: print times of various integral runs
progress 2605: ABSOFT: dont eneter while with .not.associated(blk), Absoft is buggy
progress 2606: OPTI: abort if three atoms form a line in definition of dihedral angle
progress 2607: AS: New EPE interface - definition of unit cell translations - bug fixed
progress 2608: DMAT: energ_calc_sr/so conpute trace of DM and tri-HAM
progress 2609: DFT+U: in build_hamiltonian() added an entry to dft_plus_u_stub()
progress 2610: CLEAN: #if 0 unused unfinished code
progress 2611: CLEAN: include "def.h" where other imports are
progress 2612: CLEAN: rm not (always) used vars
progress 2613: DFT+U: propagate the energy correction to energy_calc_module
progress 2614: AS: including preprocessing key in read_operations
progress 2615: AS: Small code modification for ITANIUM_NSK
progress 2616: AS: Bug fixed. Correct me if that is not what you want
progress 2617: AS: Bug fixed for core dens(??). Correct me if not good
progress 2618: AS: using Absoft 9.0 on krsk-neta
progress 2619: AS: Using FXDR on krsk-neta
progress 2620: AS: Some modifications for Nsk itanium cluster and fixing small EPE bugs
progress 2621: AS: External_centers directory was created
progress 2622: AS: External point dipole centers. 1
progress 2623: AS: External point dipole centers. 2
progress 2624: External point dipole centers. Energy and gradients
progress 2625: External point quadrupole centers. Energy and gradients
progress 2626: AS: removing conflict of merging
progress 2627: AS: removing merging conflict
progress 2628: External point octopole centers. Energy and gradient - with nuclears
progress 2629: AS: External point octopole centers. Energy - with electrons
progress 2630: AS: simplification of main_master code in solvation part
progress 2631: AS: Special directory for calculation Electrostatic properies
progress 2632: AS: SHR_D6Fv
progress 2633: AS: External point octopole centers. Gradients with electrons
progress 2634: AS: External point octopole centers. Some bugs fixed
progress 2635: AS: to be able to compile on other systems
progress 2636: AS: removing unused part of solvation code (charge correction)
progress 2637: AS: External point centers: simple symmetrization
progress 2638: AS: new shgi module for integrals of elec. potential and field (and its derivatives - in future)
progress 2639: AS: Calculation of field integrals in SHGI manner and removing lot of !!!!!!
progress 2640: AS: Rewriting external centers module
progress 2641: AS: moving point charges
progress 2642: AS: External centers. Almost finished
progress 2643: AS: removing merging conflict
progress 2644: AS: EFP directory and first efp file were added
progress 2645: AS: EFP method - read input
progress 2646: AS: EFP method - write input procedure
progress 2647: AS: EFP method: no permanet warning
progress 2648: AS: possibility to define PC as other external centers
progress 2649: AS: EFP method: new place for EFP_DATA namelist
progress 2650: AS: EFP method: correction of efp structures
progress 2651: AS: EFP method: extending read-write input and definition some arrays
progress 2652: AS: EFP method: correction qmmm read input
progress 2653: AS: correct place for qmmm namelist within input.out
progress 2654: AS: EFP method - defining EFP arrays and fixing bugs
progress 2655: AS: NEW_EPE has to depend on WITH_EPE, WITH_EFP has to depend on WITH_MOLMECH
progress 2656: AS: EFP method - namelist efp_data has to be read in after definition of QM atoms
progress 2657: AS: EFP method: reading in efp centers from GX file. Removing cross-dependencies
progress 2658: AS: EFP method: Calculation of QM-EFP interaction was done. Bugs?
progress 2659: AS: grad_solv_calculate moved into solvation directory
progress 2660: AS: EFP method: QM calculation of all EFP centers(bugs ?)
progress 2661: AS: removing merging conflict
progress 2662: AS: removing merging conflict
progress 2663: AS: gx2xyz_a: filtrate out additional EFP centers
progress 2664: AS: EFP - very large patch. Sorry
progress 2665: AS: EFP - begin to implement EFP-EFP interactions
progress 2666: AS: EFP method - EFP-EFP interactions: continuation
progress 2667: AS: EFP - energies of multipole-multipole interfragment interactions
progress 2668: AS: EFP method - EFP-EFP interactions: some gradients
progress 2669: AS: EFP method: EFP-EFP interaction: electrostatic gradients
progress 2670: AS: EFP method: EFP-EFP interaction: Charge screening
progress 2671: AS: removing merging conflict
progress 2672: AS: EFP method: EFP-EFP polarization - energy
progress 2673: AS: removing conflict of merging
progress 2674: AS: EFP method - polarization (gradients - very beginning)
progress 2675: AS: EFP method: EFP-EFP polarization (gradients - beginning)
progress 2676: AS: EFP method: Gradients of EFP-EFP interfragment polarization (to be tested)
progress 2677: AS: EFP method - interfragment gradients finished (??)
progress 2678: AS: EFP method: EFP-EFP interfragment interaction (some corrections)
progress 2679: AS: Integrals of exponetial (?) charge screening. I hope
progress 2680: AS: EFP method: some bugs fixed
progress 2681: AS: EFP method: keep old variant of efp_module file
progress 2682: AS: EFP method: some bugs fixed 2
progress 2683: AS: EFP method: reducing number of independent fragment points (beginning)
progress 2684: AS: EFP method : bug fixed
progress 2685: AS: EFP method: reducing number of independent fragment points (continuation)
progress 2686: AS: EFP method: reducing number of independent fragment points (continuation 1)
progress 2687: AS: EFP method: reducing number of independent fragment points (continuation 2)
progress 2688: AS: EFP method - several bugs fixed and torques for PC and Rep Centers
progress 2689: AS: EFP method - torques due to PC-PD and PD-PD interactions
progress 2690: AS: EFP method - torques on quadrupoles (start)
progress 2691: AS: EFP method - PC-PQ, PD-PQ and PQ-PQ torques
progress 2692: AS: EFP method - PC-PO torques
progress 2693: AS: EFP method: IPD-PC, IPD-PD, IPD-PQ, IPD-IPD torque (not tested)
progress 2694: AS: EFP method: EFP-EFP gradients and torques finished (??)
progress 2695: AS: EFP method - small bug fixed
progress 2696: AS: EFP method: EFP-EFP polarization grads and torques like in GAMESS
progress 2697: AS: to support read_operations working
progress 2698: AS: EFP method - EFP gradients and torques in gxfile
progress 2699: AS: QM-EFP torques (beginning)
progress 2700: AS:Step 1 : unique_atom_methods
progress 2701: AS: Step2 - gradient_data_module
progress 2702: AS: Step 3 - math_module
progress 2703: AS: Step 4 - matrix_eigenval
progress 2704: AS: Step 5 - efp_module
progress 2705: AS: Step 6 - optimizer
progress 2706: AS: Step 7 - opt_data_module.f90p -> opt_data_module.f90
progress 2707: AS: Step 8 - opt_data_module
progress 2708: AS: Step 9 - gxfile
progress 2709: AS: Step 10 - gradient_module
progress 2710: AS: Step 11 - coordinates_module
progress 2711: AS: removing conflict with last VN updates.
progress 2712: AS: One more removing conflict with the last VN updates
progress 2713: AS: One more, one more removing conflict with the last VN updates
progress 2714: AS: Step 12 - hesse_module
progress 2715: AS: Step 13 - step_module
progress 2716: AS: Step 14 - fixing bugs after merging by hands
progress 2717: AS: Bug fixing , or not ?
progress 2718: AS: some improvements
progress 2719: AS: External repulsive centers - bugfixing
progress 2720: AS: additional print out in main_gardient
progress 2721: AS: EFP method - optional efp energies print out
progress 2722: AS: removing efp_module.f90.s
progress 2723: AS: QM-EFP interactions with N_EFP > 1. Beginning
progress 2724: AS: Spliting induced_dipoles_module to avoid cross dependencies
progress 2725: AS: AS: QM-EFP interactions with N_EFP > 1. Finishing (not tested)
progress 2726: AS: EFP method - bugfixing
progress 2727: AS: EFP method - one more bugfixing
progress 2728: AS: fixing some bugs
progress 2729: AS: using naninfchk in Krsk
progress 2730: AS: commenting some printouts
progress 2731: AS: including more preprocessing options WITH_EFP
progress 2732: AS: EFP method - QM-quad torques
progress 2733: AS: EFP method - QM-octopole torques (beginning)
progress 2734: AS: EFP method - QM-octupole torques. Finishing (?)
progress 2735: AS: fogotten unpacking
progress 2736: AS: external centers - bugfixing and some modifications
progress 2737: AS: EFP and electrostatic field - some improvements and bugfixing
progress 2738: AS: elec_static_field_module - small bug fixed
progress 2739: AS: moving_pc - improving
progress 2740: AS: external centers - parallel run - bug fixed
progress 2741: AS: Some modifications for EFP
progress 2742: AS: EFP on theo1
progress 2743: AS: removing merge conflict
progress 2744: AS: adding fogotten "ifdef WITH_EFP"
progress 2745: AS: EFP method - removing unused commented data
progress 2746: AS: EFP method - default optimization parameters
progress 2747: AS: EFP method - correct numeration of EFP waters
progress 2748: AS: EFP method - correction of the previous patch
progress 2749: AS: EFP method - user manual
progress 2750: AS: Cartesian optimization - default convergence parameters
progress 2751: AS: Some corrections
progress 2752: AS: Cartesian optimization - starting without GXFILE. Currently is OK only for EFP
progress 2753: AS: EFP method - bugfixing
progress 2754: AS: removing mergeing conflicts
progress 2755: AS: removing merge conflict
progress 2756: AS: EFP just with C1 symmetry
progress 2757: AS: no f90pp for elec_static_field_module and potential_module
progress 2758: AS: Independent QM and EFP optimization - fixed region introduced
progress 2759: AS: efp_module - removing unused variables
progress 2760: AS: small modification of EFP input.out
progress 2761: AS: Independent QM and EFP optimization - efp_fixed in efp_efp_module
progress 2762: AS: Independent QM and EFP optimization - QM optimization
progress 2763: AS: new integralpars on slaves
progress 2764: AS: attempt to reduce memory usage during solvation 2nd deriv
progress 2765: NV: bug of recent implementation fixed [nasluzov] (3566)
progress 2766: NV: else it does not work with0ut efp [nasluzov] (3567)
progress 2767: NV: else it does not work without efp [nasluzov] (3568)
progress 2768: NV: else it does not work without EFP [nasluzov] (3569)
progress 2769: NV: level_broad not  implemented for dervs but nevertheless produce [nasluzov] (3570)
progress 2770: NV: to work without EFP [nasluzov] (3571)
progress 2771: NV: tsscan calc corrected [nasluzov] (3572)
progress 2772: NV: cosmetic changes [nasluzov] (3573)
progress 2773: NV: if now xrr allocated each time when hessecartesian exist then [nasluzov] (3574)
progress 2774: NV: step_reset for optimizer [nasluzov] (3575)
progress 2775: NV: step reset fo optimizer [nasluzov] (3576)
progress 2776: NV: outpur redirected [nasluzov] (3577)
progress 2777: NV: energy print format changed [nasluzov] (3578)
progress 2778: NV: alwais use proper orderning [nasluzov] (3579)
progress 2779: resolution: use dft_plus_u and induced_dipoles_module
progress 2780: SHGI: doFL is a wrapper for doIL for finite nucleus
progress 2781: DFT+U: dft_plus_u_read_input handles dft_plus_u namelist
progress 2782: DFT+U: CLEAN spaces at the end of line
progress 2783: DFT+U: ldapu(...) does the real work
progress 2784: DFT+U: CLEAN rm spaces at EOL in ldapu()
progress 2785: DFT+U: dft_plus_u_stub calls the ldapu()
progress 2786: DFT+U: CLEAN rm spaces at EOL 3
progress 2787: NV: parameter corrected [nasluzov] (3585)
progress 2788: resolution: rewrite of ang() and add second arg
progress 2789: NV: tsscan_sphere: reactant_product option [nasluzov] (3593)
progress 2790: NV: tsscan_sphere: reactant product option [nasluzov] (3594)
progress 2791: NV: tsscan_sphere reactant_product option [nasluzov] (3595)
progress 2792: DFT+U: public var dft_plus_u_in_use is true if DFT+U is in use
progress 2793: DFT+U: call dft_plus_u_stub() only if dft_plus_u_in_use
progress 2794: DEBUG: dump up to 6x6 submatrix on show()
progress 2795: DEBUG: dont advance twice for 5x5
progress 2796: DEBUG: show traces of square matrices, dont dump octave code in show()
progress 2797: DEBUG: in zhow() double spacing to make small matrices look square
progress 2798: DIMENSIONS: dimens(..,1)/dimoff(..,1) compute contracted dimensions/offsets
progress 2799: OVERLAP: internally trace the state of overlap_module
progress 2800: DFT+U: pass overlap to dft_plus_u_stub for future extensions
progress 2801: DFT+U: get_block/add_block extract/increment the (ua,L,c)-block in symm-adapt matrices
progress 2802: DFT+U: trace(matrix) computes guess what?
progress 2803: DFT+U: DFTpU(u,N1,N2,...) operates with population matrix invariants N1 and N2
progress 2804: DFT+U: rw dft_plus_u_stub() to operate with more general get/add_block() and invariant DFTpU()
progress 2805: CLEAN: rm tabs in energy_calc_module.f90
progress 2806: DFT+U: if dft_plus_u_in_use then add correction to the total energy
progress 2807: VERSION: change version number to V3.1.4
progress 2808: NV: tsscan_sphere second dervs corrected [nasluzov] (3632)
progress 2809: DFT+U: CLEAN, rm no more used irrep index from input
progress 2810: NV: tsscan_sphere futher extension [nasluzov] (3638)
progress 2811: AS: small simplification
progress 2812: AS: EFP method - documentation
progress 2813: AS: correct writing WRITE operator
progress 2814: AS: Small modification
progress 2815: AS: external centers - correct bounds for symadapt gradients
progress 2816: AS: small bug fixed in HESSE_MODULE
progress 2817: AS: small correction
progress 2818: AS: Correct calculation of atomic gradients with external centers (relativizm)
progress 2819: AS: removing merging conflict - hope will work without EFP
progress 2820: AS: nothing important
progress 2821: AS: that is more correct
progress 2822: AS: Independent EFP optimization - beginnig
progress 2823: AS: Independent EFP optimization - continuation
progress 2824: AS: EFP independent optimization - looking for wrong modifications 1
progress 2825: AS: EFP independent optimization - looking for wrong modifications 2
progress 2826: AS: EFP independent optimization - looking for wrong modifications 2
progress 2827: AS: WITH_EFP condition for integralpar_module
progress 2828: AS: NEW_INTEGRALS compiler condition for integralpar_set_field
progress 2829: AS: Independent EFP optimization - continuation 3
progress 2830: AS: Independent EFP optimization - continuation 4
progress 2831: AS: EFP independent optimization - calc QM - EFP energy (just beginning)
progress 2832: AS: AS: intergal parameters to calculate QM-EFP energy (fixed charge density)
progress 2833: AS: fixing bag in integralpar_module
progress 2834: AS: Wrappers to calculate QM inteeaction with external centers were added (fixed density)
progress 2835: AS: EFP independent optimization - energy calclualtion
progress 2836: AS: EFP independent optimization - calculation of gradients
progress 2837: AS: possibility to stop and renew output into trace unit
progress 2838: AS: Independent EFP optimization - finished ??
progress 2839: AS: no_output_unit_output - parameter to interrupt output
progress 2840: AS: possibility to switch off some printouts
progress 2841: AS: no symmetry output during independent EFP optimization
progress 2842: May be this is better?
progress 2843: AS: Timing for independent EFP optimization
progress 2844: AS: removing merdging conflict
progress 2845: AS: removing unused call
progress 2846: CLEAN: s/tabs/8spaces/ in main_master.f90p
progress 2847: INTEL: FIX strange SIGSEGV, dont use ints as logicals
progress 2848: EFP: make it compile w/o WITH_EFP
progress 2849: MAKE: look into .//external_centers and ./elec_pot_and_field when compiling
progress 2850: CLEAN: make calc_3center_module private, explicit import in subs
progress 2851: OVERLAP: use module proc to dealloc_overlap(), FIX crash in eigensolver in 2nd geo loop
progress 2852: OVERLAP: show overlap_state in debug prints, otherwise NOOP
progress 2853: DFT+U: FIX restricted calcs, V ~= N/2 as N is a total density
progress 2854: DEBUG: in show() do not divide by 0 for 1x1 matrices
progress 2855: DFT+U: rm unused dump_symm_coef() sub
progress 2856: DFT+U: rm unused ldapu() sub
progress 2857: DFT+U: account for differential overlap with OCCUPATION_LEVEL=2,3
progress 2858: DFT+U: structure to store shell parameters
progress 2859: DFT+U: read up to MAXSHELLS=100 dft_plus_u namelists
progress 2860: DFT+U: FIX debug prints
progress 2861: DFT+U: apply the method to multiple atomic shells
progress 2862: DFT+U: accept keywords DFTPU_LEVEL=1,sic,2,frac and OCCUPATION_LEVEL=1,p,2,ps,3,sps in input
progress 2863: resolution: init err=0 and call correct_step() only if.not.car_coordinates
progress 2864: OPTI: dont return without finalizing, comments
progress 2865: AS: New EPE interface is default for future versions
progress 2866: NV: reactant-product mode when gx.product is present [nasluzov] (3673)
progress 2867: NV: reactant-product mode when gx.producr present [nasluzov] (3674)
progress 2868: NV: reactant-product mode if gx.reactant product [nasluzov] (3675)
progress 2869: NV: reactant-product mode if gx.product present [nasluzov] (3676)
progress 2870: NV: syntaxis [nasluzov] (3677)
progress 2871: NV: reactant product mode futher development [nasluzov] (3678)
progress 2872: NV: reactant-product mode futher developed [nasluzov] (3679)
progress 2873: NV: tsscan step control added [nasluzov] (3680)
progress 2874: NV: one more tsscan_sphere step length control [nasluzov] (3681)
progress 2875: NV: distance to TS calculated [nasluzov] (3691)
progress 2876: NV: distance to TS for reactant only model [nasluzov] (3694)
progress 2877: NV: step_to_TS part corrected [nasluzov] (3695)
progress 2878: NV: distance to TS corrected [nasluzov] (3696)
progress 2879: NV: cleaning [nasluzov] (3697)
progress 2880: grid_utils: some comments for ASSERTS
progress 2881: Makefile: cpks/cpks_grid_utils.o now for TDDFT
progress 2882: RESPONSE: new feature LOWESTeV
progress 2883: RESPONSE: new feature LOWESTeV (2)
progress 2884: RESPONSE: improvements for exact XC
progress 2885: RESPONSE: cutoff for occ and unocc
progress 2886: RESPONSE: strange bug in dgemm (workaround)
progress 2887: RESPONSE: change in read of Coulomb
progress 2888: RESPONSE: some cosmetic changes in tddft_diag
progress 2889: RESPONSE: XC_calc call
progress 2890: RESPONSE: extend the excitation energy output to 6 numbers before comma
progress 2891: RESPONSE: gl_Q^-1xgl_Qxgl_Q^-1T now is gl_Q^-1
progress 2892: RESPONSE: increase the defaultvalues
progress 2893: RESPONSE: small bug for LOWESTeV
progress 2894: RESPONSE: comments added
progress 2895: RESPONSE: part of code no more in use
progress 2896: resolution: WITH_ISNAN and cleaning by SB
progress 2897: cgprint
progress 2898: NTO: module to calculate the Natural Transition Orbitals
progress 2899: nto_module
progress 2900: RESOLUTION: adding nto_module and cpks
progress 2901: nto-modification
progress 2902: RESOLUTION: SS and ST solution by MH and SB
progress 2903: NTO: module to create the 3D plots of the NTOs
progress 2904: NTO: add nto_module to Makefile
progress 2905: MAKE: use tab stops in makefile
progress 2906: NTO: added routine dvgsvd90 for calculating SVD for real matrices in lapack module
progress 2907: NTO: added routine dvgsvd90 for calculating SVD for real matrices in matrix evaluation module
progress 2908: resolution: add both dgesvd90 and jacobi to export list
progress 2909: NTO: added global variable: gl_NTO
progress 2910: NTO: outputting the start of the NTO in the output file
progress 2911: NTO: call of NTO process
progress 2912:  NTO: modification to prepare the files for the NTO
progress 2913: NTO: modification to fit the plot of NTOs
progress 2914: TDDFT: barriers to syncronize the slaves
progress 2915: TDDFT: cleaning debugging print-outs
progress 2916: NTO: gl_NTO allocation from the input
progress 2917: NV: new key step_to_ts [nasluzov] (3731)
progress 2918: NV: step_to_ts key for reactant product [nasluzov] (3732)
progress 2919: NV: crossboundary_3b contyrol variable [nasluzov] (3733)
progress 2920: NV: cross_boundary_3b control [nasluzov] (3734)
progress 2921: NV: crossboundary_3b control variable [nasluzov] (3735)
progress 2922: NV: sinchronization [nasluzov] (3736)
progress 2923: NV: number of step correction steps increased [nasluzov] (3737)
progress 2924: NV: sinxronization [nasluzov] (3738)
progress 2925: NV: sinchronization [nasluzov] (3739)
progress 2926: NV: control cossboundary_3b term [nasluzov] (3740)
progress 2927: NV: crossboundary_3b control [nasluzov] (3741)
progress 2928: NV: control crossboundary_3b [nasluzov] (3742)
progress 2929: NV: modified convergence for reactant-product model [nasluzov] (3745)
progress 2930: AS: EFP optimization - increasing format for timing
progress 2931: AS: EFP method - do micro iterations to calculate induced dipoles during SCF run
progress 2932: AS : EFP method - namelist EFP_DATA , fogotten parameter was added
progress 2933: AS: Possibility to recalculate induced dipoles every N SCF iterations
progress 2934: AS: grid_read subroutine - bug fixed (??)
progress 2935: AS: Correct modification to be able to calculate EFP without QM atoms
progress 2936: AS: new accuracy parameter to calculate induced dipoles during SCF
progress 2937: AS: EFP method - WARNING if induced dipole too large
progress 2938: AS: Utility to generate water shell around the solute
progress 2939: AS: solvent shell generation utility - some diagnostic messages
progress 2940: AS: No contribution of electric field due to induced dipoles to the Hamiltonian
progress 2941: AS: EFP optimization only - convergence parameters in input file
progress 2942: AS: water shell generation utility (solute_in_water) - some modufications
progress 2943: AS: Fogotten modifications which were due to including additional data into pointcharge_type !!!!!!
progress 2944: AS: Utility solute_in_water - additional input parameter
progress 2945: AS: Solute_in_water - small correction
progress 2946: AS: EFP user manual - extension
progress 2947: AS: utility solute_in_water - modification
progress 2948: AS: EFP user manual - correction
progress 2949: AS: replace fixed dimension by allocatable VERSION 2
progress 2950: NV: corrections for tsscan_mix mode [nasluzov] (3784)
progress 2951: NV: correction for tsscan_mix mode [nasluzov] (3785)
progress 2952: AS: EFP - forgotten deallocation
progress 2953: AS: more trace outputs within main_master
progress 2954: AS: efm_module - cheking status of allocation (deallocation)
progress 2955: AS: EFP - more flexable xyz_torque allocation
progress 2956: AS: small bug fixed in echo_input_module
progress 2957: CLEAN: rm unused vars in disp_rep_module.f90
progress 2958: SECDER: call quad_density_mat() only if arg allocated, rely on logic in int_data_2cob3c_module
progress 2959: resolution: init local step var to zero and rename to step1
progress 2960: MAKE: add $(BASEDIR)/effect_frag_poten dir to module search path
progress 2961: NTO: declare recursive subroutine jump_to_next, Intel complains
progress 2962: MAKE: add $(BASEDIR)/tddft to module search path
progress 2963: MAKE: add -DFPP_NO_BIG_AUTOMATIC_ARRAYS for Intel, fails in contract_3center
progress 2964: GNU: use logicals insteads of integers in conditions
progress 2965: GNU: fix include of $(BASEDIR)/tddft
progress 2966: GNU: pass xrr as an argument, gfortran confused about local/global xrr
progress 2967: GNU: whitespace at EOL, gfortran fails
progress 2968: GNU: format i4, width is required
progress 2969: GNU: format i4, width is required 2
progress 2970: GNU: replace r8_kind with rk, r8_kind not in scope
progress 2971: GNU: replace r8_kind with rk, r8_kind not in scope 2
progress 2972: GNU: import missing comm_send from comm_module
progress 2973: SHGI: rm unused vars in shgi_sym.f90
progress 2974: SHGI: dont init unused space by NaNs, used to ensure not-propagation
progress 2975: MEMLOG: export memshow(2) that dumps memory stats
progress 2976: MEMLOG: dump memory stats before aborting in error_handler
progress 2977: RUNPG: accept -n|--num-proc|-np for number of procs
progress 2978: CLEAN: use strings to pass keywords in allocate_primitives()
progress 2979: CLEAN: shorter output in integralpar_diff(), prepend processor ID
progress 2980: SHGI: use MAXEXP == options_integral_expmax() as in legacy code
progress 2981: SHGI: only use integral screening in property runs
progress 2982: SHGI: more FPP_NO_BIG_AUTOMATIC_ARRAYS, yet better use ulimit -s unlimited with Intel
progress 2983: SHGI: collect stats on integral screening, warn if the case occurs
progress 2984: SOLV: replace integralpar_solv_grad by integralpar_Q_solv_grad, in rare branch num==0
progress 2985: DEBUG: add octave() for 3D and 4D arrays
progress 2986: DEBUG: a default rule for isInf()
progress 2987: DEBUG: output format changes
progress 2988: TAG V3.1.4 ALPHA 6
progress 2989: CLEAN: use only global model_density and split_gradients, dont eclipse by local vars
progress 2990: INTS: new integral_calc_quad_module computes densmat section for quadrupel
progress 2991: INTS: in property runs call integral_calc_quad_densmat() before integral calculation
progress 2992: INTS: use pmunu => quad_pmat(irr,1)%m in sum_up_grads, computed early in integral_calc_quad_densmat()
progress 2993: INTS: pass U1,E1,L1,U2,E2,L2 and weight to integral processing subs
progress 2994: INTS: contract/uncontract, symadp/unsymadp, quad_density_mat copied with modifications
progress 2995: INTS: use external subs from integral_calc_quad_module
progress 2996: CLEAN: rm spurious references to prim_int_dens_mat
progress 2997: SHGI: fix intents from inout to in
progress 2998: SHGI: CLEAN, rm unused vars in shgi_ext_c.f90
progress 2999: SHGI: CLEAN, rm unused vars
progress 3000: SHGI: in shgi_sd_slv_drv rename vars inline shgi_gr_wd_to_abc2
progress 3001: SHGI: add _ve_ versions for vectors as opposed to matrices
progress 3002: SHGI: changed interface of shgi_Q_solv_drv(), take densmat, form trace immediately
progress 3003: SHGI: call shgi_Q_solv_drv() according to new interface
progress 3004: INTS: rm large vars prim_int_3cob_solv_grad_tes and symadapt_int_3cob_solv_grad_tes
progress 3005: INTS: allocate prim_int_dens_mat if integralpar_gradients, will need it often
progress 3006: SHGI: CLEAN, fix intents to IN
progress 3007: SHGI: replace/add vector versions for secder symmetry adaption
progress 3008: SHGI: replace or add vector versions for integral storage
progress 3009: SHGI: change interface of shgi_sd_solv_drv() to take densmat and form traces early
progress 3010: SHGI: call shgi_sd_solv_drv() according to new interface
progress 3011: INTS: rm unused data structures prim_int_solv_dervs and symadapt_int_solv_dervs
progress 3012: CLEAN: comments only
progress 3013: CLEAN: rm debug prints
progress 3014: CLEAN: rm unused var
progress 3015: SHGI: use select case, abort on non-valid flag
progress 3016: MEMLOG: use clktime() from time_module
progress 3017: INTS: keep integralpar_* vars in integralpar_module, dont modify them from outside
progress 3018: SHGI: abort on invalid input in shgi_ve_abc_store
progress 3019: SHGI: two modes for shgi_gr_solv_drv(): output either gradients or gradient matrices
progress 3020: SHGI: in calc of forces call shgi_gr_solv_drv() with densmat to form traces early
progress 3021: INTS: allocate prim_int_3cob_solv_grad and co only in secder calculations
progress 3022: ABSOFT: reduce lines that are too long
progress 3023: AS: applying AM patch to shgi_ext_c (some minor bugs corrected)
progress 3024: AS: xyz2gx utility - two bugs fixed
progress 3025: TASK: call integralpar_set(Properties) instead of Properies
progress 3026: OPTI: settings in optimizer.input should have higher preceedence
progress 3027: OPTI: use transpose(bmat) instead of global bmat_transpose
progress 3028: CLEAN: rm unused var inv_linsys_mat
progress 3029: OPLOT: deallocate arrays in mat_charge_module only if allocated, FIX crash
progress 3030: CLEAN: path separator is not part of filename
progress 3031: CLEAN: rename ua_assoc_symm to unique_atom_assoc_symm
progress 3032: SHGI: LC is not used here, ASSERT(LC==0)
progress 3033: CLEAN: rm unused operations_integraltest
progress 3034: OPLOT: if task==Properties set operations_integral but call integralpar_set(Properties)
progress 3035: CLEAN: whitespace only
progress 3036: INTS: broadcast symbolic integralpar_runtype
progress 3037: CLEAN: use lowercase module names in grid_module
progress 3038: OPLOT: FIX SIGSEGV due to counter running out of bounds with n_proc > 1
progress 3039: CLEAN: rm unused ./modules/solvation_module.flags
progress 3040: CLEAN: whitespace and ABORT to print error source
progress 3041: SOLV: FIX SIGSEGV in PCM forces when screening results in empty integral batch
progress 3042: AS: MolMech - spell checking
progress 3043: AS: ewald_new utility - possibility to define ewald parametar by hand
progress 3044: CLEAN: include def.h and remove unbalanced quotes
progress 3045: AS: ewald_new utility - increasing limit for number of atoms in gxfile (up to 200)
progress 3046: AS: EPE - increasing maximal number of atoms within 2a region
progress 3047: CLEAN: rm unused ./optimizer/coordinates_data_module.flags
progress 3048: CLEAN: def.h and comments only
progress 3049: CLEAN: comments and whitespace
progress 3050: resolution: indent and add .not.cart_coordinates case
progress 3051: CLEAN: white space, rm tab
progress 3052: CLEAN: def.h and whitespace
progress 3053: CLEAN: empty lines
progress 3054: resolution: whitespace and internal_loop
progress 3055: OPTI: mv deallocation of xrr to hesse_shutdown()
progress 3056: resolution: mv deallocation of xrr to hesse_shutdown()
progress 3057: CLEAN: rm unused vars in ./optimizer/hesse_module.f90
progress 3058: OPTI: compute xrr right before use, dont export
progress 3059: resolution: for moving calc_xrr() to where it is used
progress 3060: OPTI: method info in prints
progress 3061: OPTI: call setup_intensities if calculate_intensities only
progress 3062: OPTI: displacements in internal coords are equal in numerical scheme
progress 3063: CLEAN: def.h only
progress 3064: CLEAN: whitespace
progress 3065: CLEAN: rm dead code
progress 3066: CLEAN: whitespace
progress 3067: OPTI: dont export unused vars, use args in valence_coord_module.f90
progress 3068: OPTI: use numa = n_atoms + n_dummies
progress 3069: OPTI: add_epe_contrib as standalone sub
progress 3070: OPTI: tsscan_hesse_cartesian as standalone sub
progress 3071: OPTI: add_dummies and add_dervs as standalone subs
progress 3072: CLEAN: rm unused vars
progress 3073: CLEAN: whitespace
progress 3074: OPTI: introduce hesse_prepare_internal() restore meaning of hesse_cart_to_internal
progress 3075: OPTI: FIX syntax, remove copy-paste junk
progress 3076: resolution: rm copy-paste junk
progress 3077: GD: removed the unneccessary values pass in the intensity subroutine
progress 3078: GD: change in freq subroutine and add freq_print subroutine
progress 3079: LIBDFTAUTO: update url in makefile
progress 3080: GD: modification in the frequency module, hess module and optimiser module of optimiser dir.
progress 3081: CLEAN: rm whitespace at EOL in new code
progress 3082: TIME: prepend current time to each line of the trace_output
progress 3083: SP: format hessian without dummy atoms
progress 3084: SHGI: in XDnC() dont evaluate high derivatives of low harmonics
progress 3085: SHGI: SHR_DnC(N,LA,LB,...,W,DnC) evaluate D(lmb)D(lmc)...C(lma)
progress 3086: SHGI: use SHR_DnC() instead of inlined code
progress 3087: SHGI: more comment describing shgi_shr module
progress 3088: SHGI: indent and comments
progress 3089: SHGI: export SHR_DnC() for dipole integrals
progress 3090: EFIELD: input error if dipole matrix elements not enabled with finite electric field
progress 3091: EFIELD: warn if dipole integrals not computed with finite electric field
progress 3092: CLEAN: include def.h in dipole_module
progress 3093: CLEAN: indent comments in dipole_module
progress 3094: CLEAN: indent comments in dipole_module 2
progress 3095: DIPOLE: dipole_nuclear_calculate() computes and returns nuclear dipole moment
progress 3096: DIPOLE: export dipole_nuclear_calculate()
progress 3097: EFIELD: add nuclear contribution to the electric field interaction
progress 3098: GNU: INTRINSIC_ETIME in molmech/mm_timer_module.f90
progress 3099: DEBUG: in def.h add DSHOW(x)
progress 3100: GNU: include COMMINCLUDE properly
progress 3101: GNU: gfortran has INTRISIC_SECNDS INTRINSIC_ETIME
progress 3102: GNU: build flags and lib locations
progress 3103: CLEAN: report error with proper name of subroutine
progress 3104: CLEAN: fix runglish, massive == array
progress 3105: CLEAN: include def.h
progress 3106: DIPOLE: return immediately instead of one big if-construct
progress 3107: CLEAN: include def.h in integral_main_dipole.f90
progress 3108: CLEAN: indent and proper subroutine name in integral_main_dipole.f90
progress 3109: CLEAN: return immediately from remove_kin_nuc() instead of long if-construct
progress 3110: OPLOT: always initialize_master(), not only if operations_integral
progress 3111: IFORT: intel compiler qualifies for -DFPP_HAVE_F2003_PROTECTED
progress 3112: IFORT: update flags and lib locations for Intel compiler
progress 3113: CLEAN: indent in gradient_data_module.f90p
progress 3114: MM: inline obscure merge() in unpacking (anti)symmetric matrices
progress 3115: CLEAN: dont warn on solving generalized eigenproblem in relgrads.f90
progress 3116: OPTI: report error if zero-length bond is defined in z-matrix
progress 3117: CLEAN: include def.h in opt_data_module.f90
progress 3118: SHGI: single line import to simplify grep
progress 3119: SHGI: dont pre-compute high harmonics for differentiation rule
progress 3120: SHGI: a stub for shgi_dip_drv for dipole matrix elements
progress 3121: SHGI: import modules in shgi_dip_drv
progress 3122: DIPOLE: pass U1,E1,L1,U2,E2,L2 to calc_primitives in integral_calc_quad_dipole
progress 3123: SHGI: FIX intent(inout) of FS argument in SHR_PR2v
progress 3124: GNU: FIX typo in -DINTRINSIC_SECNDS
progress 3125: GD: addition for dipole integral calculation
progress 3126: GD: addition in integral_calc_quad_dipole.f90 for dipole integral from shgi_dip.f90
progress 3127: SHGI: make lof() global, clean up imports and comments
progress 3128: SHGI: innermost loop over leftmost index in shgi_dipole()
progress 3129: CLEAN: rm unused var cart_dervs(9,9)
progress 3130: CLEAN: rm unused vars k_fit,index
progress 3131: GNU: FIX SIGSEGV on acessing components of coul_int_grads, add SAVE attribute
progress 3132: GNU: (and Intel) compiler should work WITH_OLD_INPUT
progress 3133: MAKE: dont chgrp $(GROUP) $(exe) anymore
progress 3134: MAKE: dont refere to GROUP anymore
progress 3135: GNU: gnu.inc for Ubuntu 8.10
progress 3136: CLEAN: include def.h
progress 3137: PAR: FIX sending/receiving unassociated vsu2cg_reordered
progress 3138: RGS: keep FS(0:MAXORD) save, unless FPP_ABSOFT_BUGGY_INIT_SAVE
progress 3139: ABSOFT: Absoft does not always initialize components of saved vars
progress 3140: NTO: ifdef WITH_RESPONSE NTO-specific code in orbital_plot_module
progress 3141: EFP: make main_scf.f90 compile WITH_EFP=0
progress 3142: EPE: EPE uses some of MOLMECH modules, make it compile when WITH_MOLMECH==0
progress 3143: COMM: change mpi_ prefix to mpix_, MPI standard doesnt recommend using former
progress 3144: CLEAN: rm RGS: SLURP debug prints
progress 3145: TAG V3.1.4 BETA 4 (hlrb)
progress 3146: XC: make grdpts, grdwts local vars in several subs
progress 3147: XC: xc_clear() must die, together with global vars it inits
progress 3148: XC: xc_clear() need not be public, nor should it
progress 3149: MAKE: intel compiler on hlrb2 has isnan, use FPP_HAVE_ISNAN
progress 3150: MAKE: if serial=1 take ifort otherwise mpif90 on hlrb2
progress 3151: GRID: CLEAN old version of atiomicweights_and_dervs from commented debug prints
progress 3152: MAKE: rm dup slash, this breaks dependencies, FIX parallel build with make -j<N>
progress 3153: MAKE: rm trailing space in Makefile
progress 3154: EPE: ifdef WITH_EPE, for compilation WITH_EPE=0
progress 3155: CLEAN: include def.h
progress 3156: GRID: make dervsw non-optional in atomicweight_and_dervs, clean old impl
progress 3157: GRID: call atomicweight_and_dervs without kw-arg not to imply it could be optional
progress 3158: GRID: equivalent rewrite of give_grid(), use former in give_grid_plot()
progress 3159: GRID: dont host associated input data in becke012, FIX NaNs with Intel -O2
progress 3160: CLEAN: rm commented debug print
progress 3161: XC: in calc_xcks() mv pointer assignment and workspace allocation out of do loop, FIX SIGSEGV with Intel -O2
progress 3162: XC: xc functional and its derivatives in xc_functionals() is in fact intent(out)
progress 3163: CLEAN: debug prints only
progress 3164: MAKE: on HLRB-II compile with Intel -O2, objs in f90objs_altflags with -O1
progress 3165: DEBUG: ifndef INTRINSIC_ISNAN use external isnan, otherwise use intrinsic isnan
progress 3166: GNU: Gfortran provides intrinsic isnan if -std=gnu, add -DFPP_HAVE_ISNAN -DINTRINSIC_ISNAN
progress 3167: GNU: though -O1 thru -O4 all work, higher levels dont bring much, use -O2 by default
progress 3168: LAPACK: list interfaces of DGESV and DGETRS in f77_lapack
progress 3169: CLEAN: fix typo
progress 3170: CPKS: use f77_lapack, only: dgetrf, dgetrs for explicit interfaces
progress 3171: CPKS: use DGESV wrapper instead of DGETRF, DGETRS combo
progress 3172: CPKS: use solve1(Matrix) for solving linear equation system specific to CPKS
progress 3173: CPKS: whitespace, indent, cycle instead long if, loop order in solve_cpks()
progress 3174: CPKS: zero %B component right before use
progress 3175: CPKS: open up to n_cpks tapes at once, sum over i_cpks in innermost loop
progress 3176: CPKS: solve lin-eqs right before use of results, branch on #ifdef inside loops
progress 3177: CPKS: use local coeffs(:) instead of type component %rhs(:)
progress 3178: CPKS: rm unused components %ipiv and %rhs of type(cpks_matrices)
progress 3179: CPKS: comment my understanding of the perpose
progress 3180: CPKS: cycle loop instead of long if-then-endif
progress 3181: OPTI: change output of mode frequencies and mode populations in flepo files
progress 3182: GD: additional subroutine in shgi_dip for calculating the force in presence of electric field
progress 3183: GD: adding a new subroutine in efield_module for calculation of nuclear contribution in total force in presence of E
progress 3184: GD: calling the subroutine shgi_dip in integral_calc_quad_2cob3c for total force in presence of E
progress 3185: GD: change in main_gradient to inable the calculation of force in presence of E
progress 3186: GD: change in read_input to inable the calculation of force in presence of E
progress 3187: GD: modification in the sign of contribution tothe total gradients in presence of E
progress 3188: GD: correct sign regarding to electronic contribution tototalforce
progress 3189: SHGI: comments and whitespace
progress 3190: CLEAN: rm conflicting and unused use datatype, only: arrmat2, comments and whitespace
progress 3191: TS: functions centerofmass and minerttensor compute what their names say
progress 3192: TS: removed unused variables
progress 3193: TS: introduce temperature=300 pressure=10E5 and symmetry_index to namelist operations
progress 3194: TS: thermodynamic properties module
progress 3195: TS: extension of constants. needed for thermodynamic properties module.
progress 3196: TS: invoce thermodynamic properties in frequency calculation
progress 3197: TS: remove trailing spaces
progress 3198: TS: abort verbose dont just stop
progress 3199: OMP: comment !$DIR directives conflicting with OpenMP
progress 3200: OMP: comment !$DIR directives conflicting with OpenMP (2)
progress 3201: GRID: make grdpts and grdwts local vars
progress 3202: GRID: dont export unused xcmda_clear()
progress 3203: GRID: make grdpts and grdwts local vars in xcfit
progress 3204: GRID: dont export xcfit_clear()
progress 3205: CLEAN: replace tabs by spaces in xc_hamiltonian
progress 3206: EIGS: rm inefficient, optional and unused generalized complex eigensolver eigen_data_chg()
progress 3207: EIGS: rm optional use of EISPACK eigensolver rsg()
progress 3208: EIGS: dont optionally use ch() eigensolver from EISPACK rather use LAPACK
progress 3209: ABSOFT: rename FPP_ABSOFT_BUGGY_INIT_SAVE to more general FPP_ABSOFT_BUGS
progress 3210: AN: averagetime of slaves
progress 3211: AN: typos
progress 3212: TAG V3.1.4 Nikodem asoff 3.4.09
progress 3213: AN: comfortable linear solver with lapack for A*x=b
progress 3214: AN: reexport linsolve through matrix_modules
progress 3215: AN: use of new linear solver instead of direct calculation
progress 3216: AN: use of new linsolve in solve_cpks
progress 3217: TS: thermodyn_prop_module change of default input values
progress 3218: TS: thermodyn_prop_module -- output at different position and input given to module in SI-units
progress 3219: TS: thermodyn_prop_module cosmetics
progress 3220: CLEAN: cosmetic changes, def.h, commens and whitespace
progress 3221: GNU: place type(inp_data) decl depending on ifdef FPP_GFORTRAN_BUGS
progress 3222: GNU: append -DFPP_GFORTRAN_BUGS to cpp flags for gfortran
progress 3223: GNU: rename erfc to myerfc to enable Gfortran builds with -std=gnu that has intrinsic erfc
progress 3224: CLEAN: rm comments about non-existing renormalization
progress 3225: CLEAN: rm commented dead and debug code
progress 3226: CLEAN: replace tabs by 8 spaces in ./molmech/pc_array_module.f90
progress 3227: COMM: introduce global variable comm_world to hold default C-communicator
progress 3228: COMM: use global var comm_world instead of const MPI_COMM_WORLD
progress 3229: COMM: CLEAN src, #include stdio.h for debug printf
progress 3230: COMM: CLEAN, rm unused vars
progress 3231: COMM: CLEAN, decl comm_next_free_buffer void
progress 3232: COMM: CLEAN, add prototypes, rearrange includes, fix errout calls
progress 3233: COMM: CLEAN, errout() is never called from fortran, dont append underscore
progress 3234: COMM: CLEAN, replace tabs by spaces in ./comm/mpi_dir/comm_module.f90p
progress 3235: COMM: rm empty comm_check_config()
progress 3236: COMM: dont do much in error_handler(), just abort
progress 3237: COMM: rm unused buf_err_hand
progress 3238: COMM: rename comm_kill_others to comm_abort(exitcode)
progress 3239: COMM: CLEAN, replace tabs by spaces in ./comm/serial_dir/comm_module.f90
progress 3240: COMM: tell slaves to exit main_slaves directly, dont call misleading comm_stop_slaves
progress 3241: COMM: get rid of comm_spawn_slaves, comm_stop_slaves
progress 3242: CLEAN: replace tab char by 8 soaces in ./modules/filename_module.f90p
progress 3243: COMM: the job of comm_read() and comm_init_slaves() is now done early from comm_enroll()
progress 3244: COMM: rm unused vars in comm_print_config()
progress 3245: COMM: set intent(out) info and facelifting for comm_save_recv/_nonblocking
progress 3246: COMM: uppercase for MPI API calls
progress 3247: COMM: inline comm_alloc() into comm_determine_hostnames()
progress 3248: COMM: strip prefix comm from private comm_determine_hostnames
progress 3249: COMM: rm unused vars, dont send/receive static data
progress 3250: COMM: call minimal send_recv_data() just for early testing
progress 3251: COMM: abort if MPI_ABORT returns, check return val of MPI_FINALIZE, comments
progress 3252: DEBUG: print_pids_and_sleep(seconds) does that for you to gdb -p PID in time
progress 3253: DEBUG: wait() in modules/debug.f90 seems to be unused, #if 0 that
progress 3254: GNU: make gfortran happy, dont try to redeclare type of an intrinsic
progress 3255: DEBUG: one place for print_pids_and_sleep(20), take care when make DEBUG=1
progress 3256: GNU: build with -O1 and -Wall, also the C-sources
progress 3257: COMM: FIX serial builds, rm unused vars
progress 3258: COMM: introduce variable for world communicator, init to MPI_COMM_WORLD
progress 3259: COMM: pass world communicator down to C-layer for initialization
progress 3260: OMP: more_grid() gives back more grid points, returns true if so
progress 3261: OMP: CLEAN, rm debug prints
progress 3262: COMM: comm_enroll() is now a function returning process color
progress 3263: COMM: call last_will() before comm_end()
progress 3264: AGENT: asynchronos agent, proof of concept
progress 3265: AGENT: dont assume comm_world == MPI_COMM_WORLD anymore
progress 3266: AGENT: invoking asynchronous agent, proof of concept
progress 3267: AGENT: compile agent it if WITH_AGENT, off by default
progress 3268: AGENT: comm_agent_fork(world) returns new world or NULL, start comm_agent_default() explicitly
progress 3269: RENORM: always schedule quadrupels by size, renormalization is long gone
progress 3270: RENORM: forgotten #include def.h
progress 3271: QUAD: count and store quadrupels in one sweep
progress 3272: RENORM: dont import unused integralpar_renorm_ch/xc
progress 3273: RENORM: dont use redundant flags integralpar_renorm_ch/xc
progress 3274: COMM: USE_MPI expands to "use mpi" if -DUSE_MPI_MODULE, otherwise to "use commparameter_module"
progress 3275: COMM: USE_MPI in comm_agent
progress 3276: GNU: OpenMPI on modern systems provides f90 interface to MPI
progress 3277: CLEAN: replace tab chars with spaces
progress 3278: RR: "DFT+U energy is incremented when correction is not equal to zero"
progress 3279: RR: "dft_plus_u_in_use is checked at a earlier point"
progress 3280: RR: "Reading density matrix through recover_oldlcgto is not supported"
progress 3281: RR: "read_densmat is not public in modules/density_data_module.f90"
progress 3282: QUAD: dont export unused quadrupelstore subs, strip prefix from private, #if 0 unused
progress 3283: QUAD: quadrupelstore_give_last(qs, q) is only used in one way, rm other cases
progress 3284: QUAD: quadrupelstore_give_last(qs, q) has no optional args, dont use keyword args
progress 3285: QUAD: make quadrupelstore_cell_type private, strip prefix
progress 3286: QUAD: no reason to operate with pointers to quadrupelstore_type
progress 3287: QUAD: straighten loops over atomic shells for quadrupel submission
progress 3288: QUAD: indent and whitespace
progress 3289: QUAD: rename cell var to c
progress 3290: QUAD: dont use pointers to quadrupel_type
progress 3291: QUAD: update quadrupelstore_give_first() but leave it commented out
progress 3292: CLEAN: use statements, import staff into subs that use that
progress 3293: CLEAN: replace tabs by 8 spaces in ./modules/int_send_2cob3c_module.f90p
progress 3294: COMM: comm_schedule() returns environment var TTFS_SCHEDULE
progress 3295: QUAD: if environment var TTFS_SCHEDULE=nomaster dont schedule quadrupels on master
progress 3296: CLEAN: fix the procedure description
progress 3297: CLEAN: rm unused var strlen
progress 3298: GNU: dont set HOME=/home/ttfs
progress 3299: GNU: -x f95 option to overwrite the file extesion based logic
progress 3300: AN: insertion of DIIS to accelerate the SCF-loop
progress 3301: AN: DIIS-routine is inserted in the program and now called by main_scf
progress 3302: AN: DIIS-routine: in a loop where DIIS is performed charge mixing is it not
progress 3303: AN: DIIS adaption of the default values and improvment of the set of parameters
progress 3304: AN: DIIS making the understandig of DIIS more easy and improve the logic
progress 3305: AN: DIIS the cooperation with the charge mixing is improved
progress 3306: CLEAN: rm tab chars
progress 3307: AN: DIIS fix bugs
progress 3308: AN: remove old diis_ham routine
progress 3309: AN: exchange old diismixing routine with a new cc_diismixing routine
progress 3310: resolution: remove older diis-ff implementation and whitespace?
progress 3311: DARCS2: add a comment to resolve strange conflict
progress 3312: OPTI: in freq calc with task=freq_analyt set converged=true to stop after first run
progress 3313: CLEAN: rm traling spaces in optimizer.f90
progress 3314: CLEAN: indent in optimizer.f90
progress 3315: OPTI: comments, debug prints, and indent
progress 3316: OPTI: dont remember why, but print to OPT_STDOUT only if OPT_STDOUT > 0
progress 3317: OPTI: indent in coordinates_module.f90
progress 3318: OPTI: indent in hesse_module.f90
progress 3319: OPTI: debug print if really reading optimizer.input
progress 3320: OPTI: put calchess stuff into calchess: if( calc_hessian )
progress 3321: OPTI: set calculate_intensities=.false. by default
progress 3322: OPTI: debug prints and comments
progress 3323: SECDER: FIX initialization of inertia moments to zero
progress 3324: NV: corrections to calc 2nd dervs for small systems without [nasluzov] (4241)
progress 3325: CLEAN: rm unused import, replace tabs with spaces
progress 3326: CLEAN: rm unused import from eigen_data_module
progress 3327: CLEAN: rm unused import from eigen_data_module (2)
progress 3328: CLEAN: indent and comments
progress 3329: CLEAN: rm unused imports from eigen_data_module (3)
progress 3330: EIGEN: handle parallelization logic in eigen_data_module
progress 3331: CLEAN: replace non-eqality <> by /=, make Gfortran happy
progress 3332: EIGEN: simplify sort_irreps()
progress 3333: EIGEN: in peigval use a copy of sort_irreps(), avoid cicrular deps
progress 3334: EIGEN: call eigs_entry() of peigval module from eigen_data_module as option
progress 3335: GNU: Debian provides ScaLapack built with MPICH, LAM and PVM, not with OpenMPI
progress 3336: CLEAN: rm tab char at EOL
progress 3337: CLEAN: rm code that was ifdef NOTUSED for some time
progress 3338: EIGEN: reset_ham() calls alloc_ham() for ham_tot only if that is not alloced
progress 3339: EIGEN: hamiltonian_shutdown() calls free_ham(kin,nuc)
progress 3340: CLEAN: whitespace
progress 3341: CLEAN: rm unused var
progress 3342: CLEAN: first announce convergence, then start with properties
progress 3343: DEBUG: dump(iounut, data) dumps data into iounit in text format together with shape(data)
progress 3344: CLEAN; rm unused vars, comments
progress 3345: CLEAN: rm dead commented code
progress 3346: BESSEL: FIX out of bounds for n_j=14 in integral_radial()
progress 3347: CLEAN: whitespace only
progress 3348: XC: FIX out of bounds in SECDER branch of xc_functionals()
progress 3349: BESSEL: extend dfac upto 64, FIX out of bounds in UO2(pp) second derivatives
progress 3350: RR: Default DFT+U level is declared as dftulevel = '2' or 'fll' and allocation of matrices aer checked through ASSERT
progress 3351: RR: DFT+U Gradients and Enhancement of orbital polarization scheme
progress 3352: RR: DFT+U energy contribution is printed in output file along with other energy contributions
progress 3353: RR: subroutine_debug_octave_format_sqr_matrix in modules/debug.f90
progress 3354: CLEAN: rm trailing spaces in ./modules/dft_plus_u_module.f90
progress 3355: RR: Parallel computation of DFT+U gradients
progress 3356: RR: The global variable shells(ishell)%V in dft_plus_u_module is deallocated by master in dftpu_grad_final after each gradient evaluation cycle
progress 3357: RR: DFT+U bug fix, DFT+U is called in ham_calc_module at a safe point
progress 3358: RR: A routine to print the DFT+U output in the output file is included which is called by the main master after SCF convergence is reached.
progress 3359: BESSEL: implementation of integral_radial() that is not limited by n_j < 15
progress 3360: SUMUP: in sum_up_gradient() cycle the loop if integral section is of size zero
progress 3361: CLEAN: dont import, dont mention read_overlap() in dead code
progress 3362: SCF: FIX accidentall calls to readwriteblocked_skipread() with junk input, check saved_scfstate sanity
progress 3363: CLEAN: replace tab with spaces
progress 3364: DEBUG: abort verbosely in read_overlap() if integralstore_2cob_ol not allocated
progress 3365: SCF: deallocate hamiltonian late after scf finishes and eigendata is dumped
progress 3366: SCF: keep overlap in memory during SCF and sufficiently long after convergence
progress 3367: SCF: dont re-read_overlap(), it is permanently available on master in SCF
progress 3368: SCF: dont read/dealloc overlap for population analysis, it is available on master for some time after SCF
progress 3369: SCF: donr read/dealloc overlap fro S^2 analysis, it is available on master for some time after SCF
progress 3370: DEBUG: eigen_data_dump(filename) dumps hamiltonian, overlap, eigenvecs and eigvals into filename
progress 3371: DEBUG: dump eigendata into eigendata.txt if output_eigendata
progress 3372: GNU: on Ubuntu gcc-snapshot provides preview of Gfortran, installed in /usr/lib/gcc-snapshot/bin
progress 3373: CLEAN: replace tab with spaces
progress 3374: OPTI: use max_geo_iteration==0 if you want gxfile with grads and dont want optimizer
progress 3375: CLEAN: rm unused import, spelling
progress 3376: OPTI: dont run optimizer if max_geo_iteration==0
progress 3377: DFTU: FIX format, rm trailing comma
progress 3378: RR: Double conditions before calling DFT+U Gradient
progress 3379: RR: Changes in DFT+U output routine. Energies due to diagonal elements are printed shell-wise. Few cosmetic changes.
progress 3380: RR: Print frequencies in xmol files for quick identification
progress 3381: DEBUG: dump numbers to octave() with 1PE24.16 format to preserve double precision
progress 3382: AS: Absoft 9.0 does not have GET_ENVIRONMENT_VARIABLE subroutine
progress TAG V3_1_4_MAC_before_pulling_meta-GGAs
progress 3383: TS: cleaning and cosmetics in density_calc_module
progress 3384: TS: extension of thermodynamic properties module to temperature series
progress 3385: TS: prerequisites for the calculation of the kinetic energy density
progress 3386: TS: framework to perform SCF calculations with MGGA-functionals
progress 3387: TS: in blas branch compute MGGA contribution conditionally, FIX regression
progress 3388: TS: implementation of Truhlar's M06-L functional
progress 3389: TS: necessary changements for the post-hoc use of Truhlar's M06L-functional and definition of options for the post-hoc use of MGGA functionals
progress 3390: TS: options for TPSS meta-GGA functionals added to xc_cntrl.f90
progress 3391: TS: set flag "nl_calc_ph" also for mgga functionals in ph_cntrl.f90. Needed for MGGA-gradients.
progress 3392: TS: adaptations for TPSS meta-GGA functional in xc_func.f90 and added to Makefile
progress 3393: TS: set xc_mgga option in xc_hamiltonian and explicit deallocation of variables
progress 3394: TS: calculation of the first derivatives of tau wrt nuclear coordinates in density_calc_module + some documentations
progress 3395: TS: TPSS functional added and xc_func.f90 updated with new interface for TPSS. TPSS energies working. Functional derivatives still left to implement.
progress 3396: TS: TPSS savings. Derivatives of some terms left.
progress 3397: TS: save of working TPSS implementation. Yields same results as the PWscf implementation
progress 3398: TS: Avoid singularities in PBE derivatives for completely polarized densities
progress 3399: TS: TPSS exchange correlation module including first derivatives
progress 3400: TS: minor update to SCF-stable TPSS version
progress 3401: TS: Extensions in post_hoc_module for the calculation of MGGA gradients
progress 3402: TS: post_hoc_module documentation and cosmetics
progress 3403: TS: make settings in ph_cntrl correct for parallel MGGA gradient calculations
progress 3404: TS: resolved divergencies in PBE derivatives for completely polarized densities
progress 3405: TS: DFT_D module added
progress 3406: TS: ParaGauss callings for DFT-D energy and gradients
progress 3407: TAG V3.1.4 MGGA almost working
progress 3408: TS: making TPSS functional correct
progress 3409: TS: write DFT-D options in input.out file
progress 3410: DFTD: export empirical_methods_write
progress 3411: TS: proper position of DFT-D input in input.out file
progress 3412: TS: Saving modifications in DFT-D module for the definition of interaction groups. Needs to be tested.
progress 3413: resulution: export dft_d_applied and empirical_methods_write
progress 3414: TS: DFT-D module cosmetics
progress 3415: TS: use of interaction groups only when their interaction matrix is handled to the subroutine
progress 3416: TS: revision to interaction groups of DFT-D
progress 3417: TS: DFT-D module allows usage of elements, whose parameters are not yet available in a non-interacting group
progress 3418: TS: prevents group interaction arrays to be allocated again in dft_d_module
progress 3419: TS: group interaction arrays are only allocated in dft_d_module when they are needed
progress 3420: TS: Provisory wrapper included in the tpss module, which should allow correct RKS calculations
progress 3421: TS: Perdew-Wang LDA correlation is accessed properly by M06L module
progress 3422: TS: Facilitates Usage of DFT-D. Avoids Using uninitialized variables, when 0 interaction groups are selected
progress 3423: TS: rearrangements in DFT-D module, simplificating the treatment of Interaction groups
progress 3424: CLEAN: rm unused fixed_occ, fixed_vir in pert_coeff_module
progress 3425: INTEL: simplify summation, Intel 11.1 segfaults at -O2 here
progress 3426: INTEL: class is a reserved word in F2003, use klass as var name
progress 3427: CLEAN: rm trailing tabs, :retab
progress 3428: SHGI4: SHR_PR4v() for 4-fold prod. rule of S*F*S
progress 3429: SHGI4: in SHR_PR4v() do summation in temp array
progress 3430: SHGI: use integer powers (-1)**L
progress 3431: SHGI: add doD2S() for 2-overlap
progress 3432: SHGI: comments to doIL()
progress 3433: CONST: comment on DFAC(L)
progress 3434: XC: make arcsinh() elemental
progress 3435: MGGA: initialize arrays, one statement per line
progress 3436: MGGA: FIX SIGSEGV, decl dFa_lda_drho(NGrid, 2), always polarized
progress 3437: CLEAN: use quadrupel_module, only: ...
progress 3438: CLEAN: rm pointless _IK suffix
progress 3439: SHGI4: shgi4_driver() contains initial impl of 4C ints
progress 3440: SHGI4: SHR_PR4v() now does PR over CD, then over AB or vice-versa
progress 3441: SHGI4: apply powers of a/(a+b) etc. to overlap, not to F
progress 3442: SHGI4: rm unused waL, wbL, wcL, wdL
progress 3443: SHGI4: rm memory counts for wxL arrays
progress 3444: CLEAN: whitespace changes only by :retab in vim
progress 3445: ERD: if WITH_LIBERD append $(LIBERDDIR) to search path
progress 3446: ERD: set WITH_LIBERD to compile liberd.a
progress 3447: MAKE: dont use valid .f95 extension for temp files
progress 3448: MAKE: dont delete *.f95 files on make clean
progress 3449: CLEAN: ss/ls/ll_calculate_dipole() are not used anymore
progress 3450: CLEAN: dont compile ss/ls/ll_calculate_dipole
progress 3451: SHGI4: group allocates together
progress 3452: SHGI4: comment unused ovrl1/2
progress 3453: CLEAN: :retab whitespace only
progress 3454: CLEAN: :retab whitespace in symm_epe.f90
progress 3455: INTEL: FIX declarations of arrays, intel detects out of bounds
progress 3456: CLEAN: rm duplicate call
progress 3457: CLEAN: include def.h together with other imports
progress 3458: QUAD: in quadrupel_module #if 0 unused staff
progress 3459: SHGI4: shgi4_direct() does not rely on PG structures for input
progress 3460: SHGI4: shgi4_main() in shgi4_interface.f90 is interface between PG and shgi4_direct()
progress 3461: CLEAN: rename gamma_module.f90p -> gamma_module.f90 for use in external builds
progress 3462: CLEAN: solharules_setup(lmax) accepts lmax as arg
progress 3463: CLEAN: rm semicolon and comment
progress 3464: SHGI: shgi_dnf.f90 contains doDnF() and doDnS() functions
progress 3465: SHGI: import doDnF() and doDnS() from shgi_dnf, rm them from shgi_utils
progress 3466: CLEAN: correct comment about array shape
progress 3467: SHGI: comments only
progress 3468: SHGI4: dont import unused countNaN()
progress 3469: SHGI4: shgi4_write/sghi4_read for text IO of basis and positions
progress 3470: SHGI4: shgi4_textio.f90 contains shgi4_read/write()
progress 3471: SHGI4: use shgi4_write from shgi4_textio in shgi4_interface
progress 3472: SHGI: ifndef NO_PSEUDO code that uses PG structs from unique_atom_modules
progress 3473: CLEAN: comment only
progress 3474: GAMMA: gamma_setup(jmax) now accepts max order
progress 3475: CLEAN: include def.h nex to global imports
progress 3476: ERICA: new dir for standalone ERI test CAlcaulation program
progress 3477: ERICA: initial version, compiles and runs
progress 3478: ERICA: variable liberd.a and intel compiler options
progress 3479: SHGI4: shgi4_eri.f90 export comp. kernel shgi4_eri_batch()
progress 3480: SHGI4: shgi4_driver.f90 contains only driver, uses shgi4_eri
progress 3481: SHGI4: rm debug output, dont dump basis info after shgi4_read()
progress 3482: SHGI4: single loop over shell quartets for OpenMP 2.5 parallel do
progress 3483: ERICA: make OpenMP executable, update dependencies
progress 3484: SHGI4: loop over unique quartets only
progress 3485: SHGI4: rename AB -> P, CD -> Q
progress 3486: SHGI4: #if 0 unused subs
progress 3487: ERICA: rm *__genmod.* files by Intel upon make clean
progress 3488: MAKE: make nodeps=1 clean is a less typing than make no_f90_deps=1 clean
progress 3489: CLEAN: make gfortran -Wall happy, assign and abort
progress 3490: CLEAN: make gfortran -Wall happy, assign and abort 2
progress 3491: SHGI4: call only one ERI variant, flip #if 1 to switch
progress TAG V3_1_4_MAC_BETA_(old_eigensolver)
progress 3492: TAG V3.1.4 BETA 7
progress 3493: INTEL: declare input to mass_center() as assumed shape arrays
progress 3494: STRINGS: isblank(char) returns true for a space and a tab
progress 3495: IO: in readline() subs use isblank() to check for blank chars
progress 3496: INTEL: add settings for intel compiler at opt02
progress 3497: INTEL: newest Intel version generates mod-files for subroutines
progress 3498: NV: corrections for initial step in tsscan option [nasluzov] (3800)
progress 3499: AS: EFP + Solvation - cavity and cavity gradients - not tested
progress 3500: AS: EFP + Solvation - correction of the previous patch
progress 3501: AS: EFP + Solvation - electrostatic - Matrix gradients
progress 3502: AS: resolving circular dependencies
progress 3503: AS: solv_electrostat_module - removing unused routine
progress 3504: AS: EFP + Solvation - main_master: calling efp after solute cavity generation
progress 3505: AS: EFP method - move out efp-efp repulsive centers from efp_efp_module
progress 3506: AS: EFP and Solvation - solvation energy of pure efp task
progress 3507: AS: EFP - Solvation: efp_solv_module created to keep all efp data connecting with solvation
progress 3508: AS: EFP + PCM - module efp_solv_grad_module was created
progress 3509: AS: EFP-EFP solvation energy and forces - non finished
progress 3510: AS: removing conflict of merging
progress 3511: AS: EFP + PCM : QM/EFP solvation energy
progress 3512: AS: EFP - taking into account charge screening to calc field
progress 3513: AS: EFP+PCM: simplification of cavity generation (VTN)
progress 3514: AS: EFP+PCM - additional simplifications
progress 3515: AS: EFP+PCM: simplification of gradients (variable tesserae number approximation - VTN)
progress 3516: AS: EFP+PCM : gradients for EFP-EFP interaction - VTN approximation
progress 3517: AS: EFP+PCM - VTN solvation gradients on nuclear (not tested)
progress 3518: AS: grad_solv_calculate - removing merge conflict
progress 3519: AS: one more removing conflict of merging (??)
progress 3520: AS: EFP+PCM - VTN solvation gradients (electronic part) - not tested
progress 3521: AS: EFP+PCM energy and gradients - bug correction
progress 3522: AS: EFP+PCM - forgotten deallocation
progress 3523: AS: EFP+PCM - correct position for do_solv
progress 3524: AS: cosmetic modifications
progress 3525: AS: convergence criteria step_size increased for EFP+PCM optimization
progress 3526: AS: EFP - no electronic gradient calculations for zero multipoles
progress 3527: AS: resolving conflict of merging
progress 3528: AS: EFP+PCM - correction of QM+EFP gradient calculations
progress 3529: AS: PCM - Area scaling approach for VTN method
progress 3530: AS: cosmetic changes
progress 3531: AS: several modifications and changing in solv_electrostat_module
progress 3532: AS: just nothing
progress 3533: AS: EFP+PCM: Always use area scaling approach
progress 3534: AS: EFP+PCM - bug fixing
progress 3535: AS: adding removed parameters
progress 3536: AS: EFP+PCM - no cavitation and disp_rep contributions
progress 3537: AS: default conditions for EFP+PCM
progress 3538: AS: EFP+PCM - parallel run - some bugs fixed
progress 3539: AS: Correct condition to print out EFP solvation gradients
progress 3540: AS: EFP+PCM - parallel run - bug fixed (2)
progress 3541: AS: One more correction of conditions to print out EFP+PCM gradients
progress 3542: AS: EFP+PCM - no interaction between induced dipoles and surface charges option
progress 3543: AS: covEPE - extending AlumoSilicate force field
progress 3544: AS: Just not to forget
progress 3545: NV: WITH_EFP [nasluzov] (3967)
progress 3546: AS: PCM - VTN and AreaScaling for full QM task
progress 3547: AS: PCM - small correction
progress 3548: AS: Pure QM+PCM - bug of EFP code fixed
progress 3549: AS: PCM+VTN - maximal step changed
progress 3550: AS: bug fixed in the previous patch
progress 3551: AS: PCM+optimization - always dynamic=f if VTN
progress 3552: NV: TRANSIT options [nasluzov] (3989)
progress 3553: NV: optimizer transit options [nasluzov] (4016)
progress 3554: EFP: resolution for WITH_EFP==0 and addition of allocate_V_and_Q_id/allocate_E_cav
progress 3555: AS: bug of merging
progress 3556: AS: removing merging conflict and problem of do_update variable
progress 3557: NV: transit TS option [nasluzov] (4037)
progress 3558: NV: transit TS options [nasluzov] (4038)
progress 3559: NV: TS transit option [nasluzov] (4039)
progress 3560: NV: cosmetic changes [nasluzov] (4040)
progress 3561: NV: TS transit option [nasluzov] (4041)
progress 3562: NV: controll array size increased [nasluzov] (4042)
progress 3563: NV: corrected to work without with_efp [nasluzov] (4043)
progress 3564: NV: to make operative without with_efp [nasluzov] (4044)
progress 3565: NV: to work without with_efp [nasluzov] (4045)
progress 3566: NV: to work without with_efp [nasluzov] (4046)
progress 3567: AS: Nsk cluster - compiling options for Fortran Intel 10
progress 3568: AS: to be able to compile in Nsk
progress 3569: AS: mv FPP_NO_BIG_AUTOMATIC_ARRAYS from integral_calc_quad_2cob3c to integral_calc_quad_module
progress 3570: AS: EPE - 3 body interaction - small corrections
progress 3571: NV: returned call to integralpar_setup to avoid crashes in [nasluzov] (4051)
progress 3572: NV: returne call to integralpar_setup to avoid crashes for consiquent geom calculations [nasluzov] (4052)
progress 3573: NV: correction to make operative without with_efp [nasluzov] (4053)
progress 3574: NV: corrections to make operative with transit option [nasluzov] (4054)
progress 3575: NV: to make operative without WITH_EFP [nasluzov] (4055)
progress 3576: NV: transit option [nasluzov] (4056)
progress 3577: AS: one more attempt to provide compilation without EFP
progress 3578: AS: to compile without EFP in Krsk (?)
progress 3579: AS: correction to have possibility to work
progress 3580: resolution: task_priority,linear_transit AND symmetry_index,temperature,pressure
progress 3581: NV: generalized calc of ff hessian in embed run [nasluzov] (4130)
progress 3582: resolution: indent and allocopt_stat(23) with debug print
progress 3583: resolution: internal_loop up to 999 and question about the purpose of it
progress 3584: NV: hessian for epe with a model ff [nasluzov] (4216)
progress 3585: NV: route for generation ff hessian corrected not to modify epe.r [nasluzov] (4217)
progress 3586: NV: tuning cacl of ff hessian [nasluzov] (4218)
progress 3587: NV: extention of calc_epeff_hessian on not epe run [nasluzov] (4219)
progress 3588: NV: different way to pass calc_epeff_hessian [nasluzov] (4220)
progress 3589: NV: bug connected with calc_epeff extention fixed [nasluzov] (4221)
progress 3590: CLEAN: rm tabs, whitespace
progress 3591: GD: fix the comment
progress 3592: GD: addition of several subroutine in efield_module for calculation of IR intensities
progress 3593: GD: enabling the 7 run in main master for calculation of intensity
progress 3594: GD: calculation of ir intensity in gradient_data_module
progress 3595: VERSION: bump version number to V3.1.5
progress 3596: AS: just nothing
progress 3597: AS: missed initialization - removing conflict between EPE and EFP
progress 3598: MAKE: fix regexp in mkdepf90 to properly srip ./ and leave ../ alone
progress 3599: CLEAN: dont import unused error_module
progress 3600: CLEAN: dont use error_module, use error_handler directly
progress 3601: MAKE: define BASEDIR only ifndef BASEDIR in *.inc files
progress 3602: CLEAN: rm unused import and a var
progress 3603: OPTI: for optimizer builds  need only basics from iounitadmin_module
progress 3604: CLEAN: USE_DEBUG only conditionally, for standalone optimizer builds
progress 3605: OPTI: import eigs() directly from matrix_eigenval to minimize dependencies
progress 3606: CLEAN: dont use options_module, unused anyway
progress 3607: CLEAN: dont use input_module, unused anyway
progress 3608: CLEAN: rm duplicate OPT_STDOUT from optimizer.f90, use that from opt_data_module
progress 3609: OPTI: ifndef FPP_OPTIMIZER code that breaks standalone optimizer build
progress 3610: OPTI: switch/restore OPT_STDOUT to io_flepo cleanly
progress 3611: OPTI: rm section headers in optimizer.state, make Gfortran happy
progress 3612: OPTI: create an empty optimizer.state at first run if compiled as standalone
progress 3613: CLEAN: rm debug print, replace tab char
progress 3614: OPTI: makefile for standalone optimizer, cd optimizer; make -r to build it
progress 3615: CLEAN: rm unused Makefile.mpp
progress 3616: MAKE: cvs modified the version number of mkdepf90 on check in
progress 3617: AS: NEW_EPE - optimization=.false. for epe_relaxation
progress 3618: AS: again switch on EFP
progress 3619: NV: corrections to regular reference  generation [nasluzov] (4278)
progress 3620: NV: corrections to regular reference generation [nasluzov] (4279)
progress 3621: NV: changes to run Rb Rc checks [nasluzov] (4280)
progress 3622: NV: corrections to generation of regular reference on differen machines [nasluzov] (4281)
progress 3623: NV: correction to reg_reference generation [nasluzov] (4282)
progress 3624: GD: adding sub. in efield module to make field and apply available to all slaves and master
progress 3625: GD: importing efield_send_recv subroutine in main_gradient
progress 3626: MAKE: rm standalone optimizer section from Makefile
progress 3627: NV: epe sorting bug fixed [nasluzov] (4300)
progress 3628: NV: step_reset option [nasluzov] (4304)
progress 3629: NV: restore old namelist keys dummy for NEW_EPE [nasluzov] (4305)
progress 3630: NV: cosmetic changes for sinchronization [nasluzov] (4306)
progress 3631: resolution: rm dead code and call efield_send_recv()
progress 3632: NV: correct deallocations for optimize=f mode [nasluzov] (4341)
progress 3633: AS: -D_ABSOFT9 option for Krsk
progress 3634: AS: fixing bug of hamiltonian deallocation. Is it OK?
progress 3635: TAG DIISworks
progress 3636: AN: changing the logic of how DIIS controls cc_DIIS
progress 3637: TAG diisandptconflict
progress 3638: AN: DIIS stops Perturbation theory
progress 3639: AN: adapt DIIS default parameters
progress 3640: TAG ts_searchstart
progress 3641: AN: fixing bug with ts_search routines ahrs and rs_i_rfo
progress 3642: AN: ts_search now also has the step convergence criterion working
progress 3643: AS: EPE: to be able to use old epeinout file
progress 3644: AS: NEW_EPE: epe relaxation and cluster optimization in one task - bugfixing
progress 3645: NV: FF adjusted for old Alumina jobs [nasluzov] (4353)
progress 3646: resoluiton: delta_temperature, N_temprerature_steps and task_priority
progress 3647: resolution: join efp imports and add dft-d import, efield and dft-d grads
progress 3648: AS: line search for epe relaxation around QM cluster and cosmetic changing
progress 3649: NV: changes to fix shortrange interactions list [nasluzov] (4389)
progress 3650: SHGI: open and save shgi.lyx with LyX 1.6.4, converts to newer format
progress 3651: SHGI: add section on dipole ints, by Gopal Dixit
progress 3652: SHGI4: comments, whitespace, rm redundant assignment
progress 3653: SHGI4: dont declare unused timers
progress 3654: COMM: yet another set of wrappers around MPI for use in integral code
progress 3655: SHGI4: comments and whitespace
progress 3656: SHGI4: shgi4_pr4.f90 contains SHR_PR4v() needed only for SHGI4
progress 3657: COMM: compile real wrappers ifdef COMM_MPI or stubs otherwise
progress 3658: SHGI4: make AB() and CD() module functions to appear in gprof output
progress 3659: ERICA: add comm.o to compiled objects
progress 3660: ERICA: comm_init() and comm_finalize()
progress 3661: ERICA: add shgi4_pr4.o to compiled objects
progress 3662: SHGI4: in MPI builds round-robing over quartets and reduce checksum
progress 3663: SHGI: clean, add whitespace
progress 3664: SHGI4: call shgi4_write() to dump input only on one proc
progress 3665: SHGI4: import SHR_PR4v from shgi4_pr4
progress 3666: SHGI4: rm SHR_PR4v() from shgi_shr.f90
progress 3667: SHGI4: shgi4_eri_batch1() now expects an array with 4 axes
progress 3668: ERICA: add dependencies
progress 3669: SHGI4: shgi4_eri_batch0() is a recursive divide and conquer drop in for shgi4_eri_batch1
progress 3670: SHGI4: switch to memory considerate shgi4_eri_batch0() driver
progress 3671: SHGI4: comments on memory use
progress 3672: SHGI4: make copy() a module sub to appear in gprof timings
progress 3673: NV: 3body expl coupling [nasluzov] (4484)
progress 3674: NV: 3b ecplicit coupling [nasluzov] (4485)
progress 3675: NV: 3b explicit coupling [nasluzov] (4486)
progress 3676: NV: 3b explicit coupling [nasluzov] (4487)
progress 3677: resolution: dont delete *.f95, delete *__genmod.f90
progress 3678: NV: explicit 3b extended [nasluzov] (4493)
progress 3679: NV: explicit 3b coupl extended [nasluzov] (4494)
progress 3680: AS: automatic pricedure to calculate numerical gradients
progress 3681: AS: Numerical calculation of gradients - selected atoms and components
progress 3682: AS: recording some fogotten corrections in EPE part
progress 3683: AS: solvation - minor changing
progress 3684: AS: moving polyhedron projections into separate module
progress 3685: AS:polyhedron_module - small bug fixed
progress 3686: AS: calculations of cavitation and disp-repal energies removed from sol_cavity_module
progress 3687: AS: short descriptions how to calculate numerical hessian and gradients
progress 3688: AS: SOLVATION - finishing implementation of swithching functions, and some others things
progress 3689: AS: updating solvation manual
progress 3690: AS: Solvation module - choosing between Bondi and UFF atomic radii
progress 3691: AS: new module to create cavity pictures
progress 3692: AS: solv_cavity_module - some bugs fixed
progress 3693: AS: output of solvation cavity as set of surface segments
progress 3694: AS: Solvation - definition default parameters for FIXPVA scheme
progress 3695: SO: allocate ham_tot_real/imag only if not allocated, FIX crash in SO
progress 3696: MGGA: assert gamma and tau are present before calling MGGA
progress 3697: MGGA: dont call MGGA subs if kinetic energy density is not available
progress 3698: MGGA: allocate/deallocate tau(:) unconditionally, FIX crash in SO calc
progress 3699: DFTU: set dft_plus_u_in_use if any U /= 0, also for negative Us
progress 3700: EFIELD: print err msg in e-field caculations without operations_dipole
progress 3701: EFIELD: update full matrix of e-field hamiltonian, not only triangular part
progress 3702: CLEAN: rm unused vars in solvation/solv_cavity_module.f90
progress 3703: CLEAN: :retab to make GFortran happy, rm trailing spaces
progress 3704: CLEAN: rm unused fixed_occ/fixed_vir
progress 3705: CLEAN: :retab post_hoc_module.f90 to make GFortran happy
progress 3706: CLEAN: rm unused vars
progress 3707: TRACE: dtrace(msg) prints progress message
progress 3708: TAG lookatmatrixcondition
progress 3709: CLEAN: remove (nearly) empty else case
progress 3710: AN: eigvals of occupied orbitals are always sended
progress 3711: AN: FIX BUG: for WITH_RESPONSE=0, there is still need of gga_response_module
progress 3712: new order of en_and_grad cases, hopefully easier to understand
progress 3713: CLEAN: rm unused variable, rm unused import, whitespace
progress 3714: AM: rm -x option for bash
progress 3715: AM: default to mpirun=mpirun
progress 3716: AM: runpg aborts with error message if input does not exist
progress 3717: AM: runpg first deletes directories of /scratch then recreates them
progress 3718: AM: runpg exports a fixed location TTFSLIBS=~shor/lib for runtime libs
progress 3719: AM: in runpg do not prepare machinefile, mpirun gets it from SGE
progress 3720: AM: in runpg if $MPIRUN is set use that to start PG executable
progress 3721: AM: move comm.f90 to comm/mpi_dir
progress 3722: AM: in comm.f90 use MPI_SUCCESS to check return status against
progress 3723: AM: in comm.f90 add comm_send/recv/barrier wrappers
progress 3724: AM: in comm.f90 add comm_bsend() wrappers for buffered send
progress 3725: AM: in comm.f90 add comm_bcast/reduce/source/parallel
progress 3726: AM: rm workarouds form buggy ABSOFT compiler
progress 3727: AM: comment DBG lines
progress 3728: AM: use thin layer around MPI from comm.f90
progress 3729: AM: add forgotten comm.o to $(COMMOBJS) in Makefile
progress 3730: AN: summarize send and receive routine of occ eigvec in sndrcv routine
progress 3731: AN: using MPI_BCAST for sndrcv of occupied levels
progress 3732: AN: simplifications and improvment of design to occupied_levels_module
progress 3733: AM: rm unused vars
progress 3734: AM: use comm_bcast() from comm.f90 in ./cpks_g4constructs.f90
progress 3735: AM: rm tabs
progress 3736: AM: use comm_parallel() to short-circuit
progress 3737: AM: add bcast for 2D int arrays
progress 3738: AM: add bcast() for strings
progress 3739: AM: export also reduce() for plain integers
progress 3740: AM: use comm, only: comm_bcast in ./modules/back_trafo_module.f90
progress 3741: AM: use comm in ./modules/debug.f90
progress 3742: AM: use comm in ./modules/eigen_data_module.f90
progress 3743: AM: use comm in ./modules/fit_coeff_module.f90
progress 3744: AM: use comm in modules/int_send_aux_module.f90
progress 3745: AM: use comm in ./modules/noRI_module.f90
progress 3746: AM: dont use comm_bcast in ./modules/response_module.f90
progress 3747: AM: dont abuse comm_bcast() use comm_barrier() in ./tddft/lan_solve_module.f90
progress 3748: AM: use comm in ./tddft/tddft_diag.f90
progress 3749: AM: use comm in ./modules/int_send_3c_resp.f90
progress 3750: AM: use comm in ./tddft/eigenblock_module.f90
progress 3751: AM: include def.h in single quotes
progress 3752: AM: include def.h in single quotes, 2
progress 3753: AM: indent only
progress 3754: AM: rm unused tag msgtag_tddft_parmlt1=197
progress 3755: AM: rm _i4_kind suffix, looks ugly
progress 3756: AM: use comm in ./cpks/cpks_utils.f90 (untested)
progress 3757: AM: rm unused comm_bcast.o from Makefile
progress 3758: AM: rm unused ./modules/comm_bcast.f90
progress 3759: AM: FIX crash, number of occupied orbs is the second dimension
progress 3760: AM: use comm in ./modules/occupied_levels_module.f90
progress 3761: AM: :retab tfor less warnings
progress 3762: AN: mpi not availble in all cases, use USE_MPI instead
progress 3763: resolution: rec trivial change hope the conflict goes
progress 3764: AN: sndrcv for ph with mpi_reduce
progress 3765: AN: clean tabs
progress 3766: An: removing unused code and use ASSERT to check the alloc_stat
progress 3767: AM: :retab to reduce warnings
progress 3768: AM: rm unused vars and code
progress 3769: AM: rm dead code
progress 3770: AN: retab ll_calculate_dipoleg
progress 3771: AM: use internal funcitons instead of explicit interfaces
progress 3772: AM: rm barrier from inside of the loop, bracket the whole by barriers
progress 3773: AM: rm debug print
progress 3774: AM: undef FPP_TIMER reduce debug prints
progress 3775: AM: rm debug prints, timings at the end
progress 3776: AM: rm debug prints, SHGI timings
progress 3777: AM: rm debug print, alloc_ham(name)
progress 3778: AM: rm debug prints, integralpar_diff(task)
progress 3779: AM: rm debug print, write(*,nml=optimizer_state)
progress 3780: AM: rm debug prints, NAB /= NA*NB in SHGI
progress 3781: AM: rm debug prints, dont call shgi_timing() often
progress 3782: AM: print worker ID in warning about too long waiting for a msg
progress 3783: AM: use array section (:vector_length) everywhere, FIX array borders mismatch
progress 3784: AM: FIX array border mismatch, assuming 1:6 is the correct num of sec ders
progress 3785: AM: :retab to make gfortran happy
progress 3786: TAG V3.1.5 BETA 2
progress 3787: resolution: rm tabs preserving indent
progress 3788: AN: ts_search in stand alone optimizer saves required values
progress 3789: AN: remove unused argument from fake_internal
progress 3790: AN: remove unused code
progress 3791: AN: change input/output fake_internal
progress 3792: AM: rm unused format statments
progress 3793: AM: rm unused vars, clean up
progress 3794: AM: rm unused n_col, strip unnecessary suffix _i4_kind
progress 3795: AM: typos and comments
progress 3796: AM: if( .not. X ) then ... elseif ( X ) then ... endif is redundant and misleading
progress 3797: AM: frequencies for linear molecules are broken
progress 3798: AM: rm debug print, max_cpks_coul_grad_size
progress 3799: AN: rearrange grid calculation
progress 3800: AN: remove unused function include
progress 3801: AN: some more rearrangments in post_hoc_module
progress 3802: AN: improvments to grid_close
progress 3803: AM: rm debug prints in main_gradient()
progress 3804: AM: rm debug prints in main_integral()
progress 3805: AM: rm OLD_GRID_WEIGHT_CODE
progress 3806: AM: fix typo
progress 3807: AM: rm unused grid_print() sub
progress 3808: AM: in radialgrid() there is no alternatives
progress 3809: AM: pass atomic radii from grid_par explicitly
progress 3810: AM: rm debug switch from namelist grid
progress 3811: AM: rotate(ro, pts) for grid rotation
progress 3812: AM: prune(symel, pts) reduces atomic grid by symmery
progress 3813: AM: use symmetry_element only where necessary
progress 3814: AN: pass step as argument
progress 3815: resolution: step as argument and remove old code
progress 3816: AM: angular_grid() is responsible for sym_reduce/weight_grads logic
progress 3817: AM: spell rotmat() in lower case for searching
progress 3818: AN: fix bug with step in optimizer
progress 3819: AN: FIXBUG with wrong use of grid_close
progress 3820: AM: FIX printing rank in debug statement
progress 3821: AN: remove unused variables in optimizer
progress 3822: AN: retab and cosmetic changes to step_module
progress 3823: AN: remove my_grid, store numbers in my_jobs instead
progress 3824: AM: in comm.f90 add bcast wrapper for logical scalars
progress 3825: AM: in comm.f90 comment on use of MPI_IN_PLACE
progress 3826: AN: all jobs can be stored (my_job is allocatable) add comment
progress 3827: AN: exchange give_grid_ph with a new interface
progress 3828: AN: change some naming and logic on my_job part
progress 3829: AN: use broadcast for parallel send/receive eigenvectors
progress 3830: AM: spin_vector(3) instead of sx, sy, sz for less comm. calls
progress 3831: TS: Removal of allocation problem in thermodynamic_properties module
progress 3832: AM: rm unused subs send/receive_eigvec_all
progress 3833: AM: rm unused import, ASSERT(associated(...))
progress 3834: AM: mustdie wrappers eigen_data_send/receive around sndrecv_eigvec_all()
progress 3835: AM: correct debug print
progress 3836: AM: rm unused code
progress 3837: AM: rename sndrcv_eigvec_all() to eigen_data_bcast()
progress 3838: AM: FIX syntax do while ( more_grid_atom(...) )
progress 3839: AM: rm unused vars
progress 3840: AM: comments only
progress 3841: AM: comments and whitespace
progress 3842: AM: rm dead code and unused var
progress 3843: AN: send/receive to sndrcv in xc_hamiltonian with comm_reduce
progress 3844: AM: rm unused fixfit() sub
progress 3845: AM: raise threshold for using disk store for rel. gr. to 200M
progress 3846: TS: fixing SIGSEV in thermodyn_prop_module.f90
progress 3847: AM: weaker assert, k_step==0 is equiv to one k at a time
progress 3848: AM: use same code for iterating over mo_coul.dat, comments, indent
progress 3849: AM: print fitted number of electrons on STDOUT
progress 3850: AM: FIX Y-component of the result of centeroffmass(x, y, z, mass)
progress 3851: AM: rm unused var
progress 3852: AM: import IK/RK from type module
progress 3853: AM: dont import unused error_module
progress 3854: AM: implement PBEsol exchange. To be called with X_PBESOL
progress 3855: AM: implement PBEsol correlation. To be called with "pbesol"
progress 3856: AM: respect XC="PBEsol" input setting, always compute PBEsol in post-scf
progress 3857: AM: rm assert that expands to a too long a line
progress 3858: AS: solvation - FIXPVA: additional default parameter
progress 3859: AS: compilation options for new novosibirsk cluster was added (Intel 10)
progress 3860: AS: New EPE - additional keyword to calculate EPE energies without relaxation
progress 3861: AS: Novosibirsk Xeon-Cluster - new location of mpi.h
progress 3862: AS: EPE - small bug fixed
progress 3863: mpich2 for Krsk
progress 3864: just nothing
progress 3865: AS: to avoid possible problem of 132
progress 3866: just nothing
progress 3867: AS: Solvation - smoothing scheme - second derivatives
progress 3868: AS: genlat utility - some modifications
progress 3869: resolution: rm ASSERT resulting into a too long a line
progress 3870: TAG V3.1.6 ALPHA 3
progress 3871: AM: FIX PBEsol energies in gradient runs
progress 3872: AS: fixing bug found after compiling by gfortran
progress 3873: AS: EPE - commenting some print operators
progress 3874: AS: EPE - some more bugs fixed found after compiling by gfortran
progress 3875: AM: USE_MPI in comm_module.f90p and commpack_module.f90
progress 3876: TS: implementation of VMT and VT84
progress 3877: TS: remove trailing spaces in modules/exchange.f90
progress 3878: TS: Correcting second keyword to access the VT84 functional
progress 3879: TS: bugfix making TPSS functional available again for scf
progress 3880: AM: FIX access to uninitialized structure in NR/SR runs
progress 3881: AM: abort if atoms are too close
progress TAG V3_1_6_ALPHA_8
progress 3882: TS: moving m06l file
progress 3883: TS: adding source code for vsxc MGGA functional which is also used by the m06 implementations
progress 3884: TS: Initilization of variables when using VSXC functional
progress 3885: AM: ASSERT(iostat==0) on every read from hessian.dat
progress 3886: AM: bump version number to V3.1.6
progress 3887: TS: Adding new implementation of M06L and VSXC MGGA functionals
progress 3888: TS: Adding VMTsol and VT84sol and correcting VMT parameter
progress 3889: TS: Using PBE correlation for all VMT Functionals instead of PBEsol correlation
progress 3890: TS: Adjusting density screening in M06 kinetic energy density exchange enhancement factor and cleaning VSXC module
progress 3891: AM: workaround for calling fit_coeff_recover without allocating coeff_charge
progress 3892: AM: assert is wrong for property runs
progress 3893: AM: asserts fail in property runs
progress 3894: AM: init silently if refcount < 1
progress 3895: AM: dont warn about integral screening
progress 3896: AM: print warning for weighted center of tessarea and 2nd dervs
progress 3897: AM: get_sym(ssym) without free_sym(ssym) leaks memory
progress 3898: AM: FIX out of boundary access in EFM code
progress 3899: GNU: Gfortran has problem with zero sized arrays in sum(empty, dim)
progress 3900: AM: FIX memory leak, call free_sym(ssym)
progress 3901: AM: FIX memory leak, deallocate linked list starting from the head
progress 3902: AS: fixing memory leak problem in diis_fock_module
progress TAG V3_1_6_BETA_5
progress 3903: AM: read/write_scfcontrol is slow on HLRB-II, dont use by default
progress 3904: TAG V3.1.5 MAC before grid rework
progress 3905: schedeig fortran modules
progress 3906: MR: schedeig changes to paragauss
progress 3907: resolution: do_update & ssym, rm abs path in mpirun
progress 3908: AM: :set ts=4 then :retab to rm tabs in ./schedeig/se_scheduling_module.f90
progress 3909: AM: make taskType public as it is a component of another public type
progress 3910: AM: break lines longer that 132, make gfortran happey
progress 3911: AM: USE_MPI and use comm, only: comm_bcast, comm_bcast.f90 is gone
progress 3912: AM: :retab with ts=4 se_eigen_module.f90
progress 3913: AM: rm unused var in ./modules/eigen_data_module.f90
progress 3914: AN: creating dlb folder
progress 3915: dlb inital Makefile
progress 3916: dlb: setting up test system
progress 3917: second dlb version (with threads)
progress 3918: AM: fix 0/O typo
progress 3919: dlb: first module
progress 3920: AM: renames, trivial changes
progress 3921: AM: clean main.f90 leave one run only
progress 3922: AM: in test.f90 rm unused subs, make test_calc2() do real work, use it instead of sleep
progress 3923: AM: rm local i, it eclipses global parmater i = 8
progress 3924: dlb: FIXBUG: wrong thread was not created
progress 3925: dlb: add static variant
progress 3926: AM: public time_stamp(message) prints rank, time stamp, and message
progress 3927: AM: print base time, init rank to -1
progress 3928: AM: use time_stamp(message) instead of print *, message where possible
progress 3929: AM: rm unused vars, make compiler happy
progress 3930: AM: measure and print overall efficiency
progress 3931: dlb: there are other dlb versions availabe, make select more easy
progress 3932: AM: prefix more prints with time stamps and identities
progress 3933: dlb: make dlbmpi module (again) consistency with standard dlb function
progress 3934: dlb: make dlbmpi consistent with new main getting timestamps
progress 3935: dlb: remove unused c functions
progress 3936: AM: makefile settings RMA testing
progress 3937: AM: three differently named files all provide module named DLB
progress 3938: AM: rm executable on make clean
progress 3939: dlb: remove unused variables to make compiler happy
progress 3940: AM: rm illegal #include thread_wrapper.h in a fortran file
progress 3941: AM: chunksize is never modified, make it a parameter
progress 3942: dlb: third static variant can also use dlb_common
progress 3943: AM: lowercase subordiante messages
progress 3944: AM: always name exeutable test_dlb, set dlb_objs=... to chose a variant
progress 3945: AM: use plain C, get rid of thread_wrapper.h 1
progress 3946: AM: use plain C, get rid of thread_wrapper.h 2
progress 3947: AM: $(LIBS) are only needed at link stage, not at compilation
progress 3948: dlb: simplifications and removing global variables
progress 3949: AM: make void* functions just void, also removes compiler warnings
progress 3950: AM: dont use literal constants, #define NMUTEXES 4, ...
progress 3951: AM: indent, whitespace and a comment
progress 3952: AM: always use iso_c_binding for C-Fortran interface
progress 3953: resolution: empty line and check_messages(requ_m)
progress 3954: dlb: si better a subroutine than a function
progress 3955: dlb: join threads after ending them
progress 3956: RESOLUTION: thread_wrapper mixup
progress 3957: RESOLUTION: mixup in Makefile and dlbmpi_module
progress 3958: AM: use assert(!rc) instead of verbose checks
progress 3959: AM: FIX off-by-one bug, array indices in C start from 0 and end with N-1
progress 3960: AM: rm unused show() show1()
progress 3961: AM: rm decorations and redundant comments
progress 3962: AM: rm decoratins and redundant comment signs
progress 3963: AM: dlb_common.f90 for code common for all DLB algos
progress 3964: AM: -frecursive for thread safety, rm mpi libs known by mpif90
progress 3965: AM: introduce rwlocks better suited for concurrent non-conflicting reads
progress 3966: AM: use rdlock/wrlock/unlock for global data
progress 3967: AM: reserve_work*() functions are pure functions
progress 3968: AN: dlb_common, forgotten to shift until now
progress 3969: AM: mv common pure functions reserve_work*() to dlb_common.f90
progress 3970: AM: rm master_server branch to reduce complexity
progress 3971: AM: only three mutexes are used
progress 3972: AM: select case(message(1)) instead of chained if/elseif
progress 3973: AM: fix indent
progress 3974: AM: trivial changes, indent
progress 3975: AM: comments and whitespace
progress 3976: dlb: MAILBOX is also for nprocs=1 there
progress 3977: dlb: FIX logic, wake MAIN also if no new jobs to search
progress 3978: dlb: add some comments
progress 3979: AM: address FIXMEs according to AN
progress 3980: dlb: RESOLUTION: AM: address FIXMEs and dlb: MAILBOX is also for nprocs=1 there
progress 3981: AM: make thread attr private var, always check return code
progress 3982: dlb: use MPI_ADDRESS_KIND for put in and create win
progress 3983: dlb: dlb_module uses also parameter MSGTAG
progress 3984: dlb: use own random number generator for easier access
progress 3985: dlb: FIX: ensure that the progress is secured
progress 3986: dlb: reorder output, introduce output level
progress 3987: dlb: this should be not needed any more
progress 3988: dlb: remove unused code
progress 3989: dlb: introduce output level in dlbmpi, <5 means only on MAIN thread
progress 3990: dlb: remove unused argument
progress 3991: dlb: ouput for checking correctness of results
progress 3992: dlb: reintroduce masterserver
progress 3993: dlb: my_resp has also global lock around it
progress 3994: dlb: improve comments
progress 3995: AM: revert alloc_stat back to i4_kind
progress 3996: AM: 2_i8_kind**32 to avoid overflow with default interger size
progress 3997: AM: comments and whitespace
progress 3998: dlb: FIXBUG; don't divide by 0
progress 3999: dlb: only signal if someone waits
progress 4000: dlb: FIX wrlock for write and read locked
progress 4001: dlb: simplifying logic in dlbmpi
progress 4002: dlb: move lock, to ensure nobody terminated in between
progress 4003: dlb: move lock, to ensure nobody terminated in between
progress 4004: dlb: improve debugging informations on thread version
progress 4005: dlb: improve debugging output main
progress 4006: AM: comments only
progress 4007: AN: make own dublicate of mpi_comm_world for dlb
progress 4008: AN: move some routines of different dlb's to dlb_common
progress 4009: AN: shift routines from dlbmpi as they may be used by other thread variant(s)
progress 4010: AN: add 2 thread variant, which needs only MPI_THREAD_SERIALIZED
progress 4011: AN: bug FIXTURE sleep function for 2threads
progress 4012: AN dlb: wrapper for color and easier handling
progress 4013: AN dlb: deallocation after finished dlb round
progress 4014: AN dlb: introduce new distribution for masterserver variant in dlb2
progress 4015: AN dlb: add comment on possible bug
progress 4016: AN dlb: static variant needs also common init for use with dlb2
progress 4017: AN dlb: change Makefile to have dlb as a library
progress 4018: AN: retab gx2xyz
progress 4019: AN dlb: FIXBUG keep messges of MPI untill they are realy needed no more
progress 4020: AN dlb: FIXBUG wrong order in messages
progress 4021: AN dlb: FIXBUG shutdown after cycle in RMA version
progress 4022: AN dlb: FIXBUG border missmatch and lock needed
progress 4023: AN dlb: make dlb2_give_more* a function
progress 4024: AN: make dlb libraries available for ParaGauss
progress 4025: AN: prepare grid functions with dlb
progress 4026: AN: use dlb for distributing jobs of grid parts
progress 4027: AN: exchange all more_grid calls
progress 4028: AN: make compiler happy
progress 4029: AN: remove unused functions in grid_module
progress 4030: AM: test.f90 provides test.mod, no need to confuse names
progress 4031: AM: test.f90 provides echo(i) that burns CPU and returns i
progress 4032: AM: use blessed dlb2 interface, dont call internals of DLB impl
progress 4033: AM: (pseudo) randomize CPU time burned in burn_cpu(i) depending on i
progress 4034: AM: import the four dlb2_* subs explicitly
progress 4035: AM: rename DLB implementations to dlb_impl_*.f90
progress 4036: AM: dlb_impl_*.f90 files provide alterative impl of dlb_impl module
progress 4037: AM: rename dlb2_* to dlb_*
progress 4038: AM: white space and comments
progress 4039: AM: use dlb in PG sources, dont use dlb2
progress 4040: TAG dlb_shift1_finished.25.10.10
progress 4041: TAG DLB 10.10.2010
progress 4042: AM dlb: ASSERT(expr) expands to a check for expr
progress 4043: schedeig: add ./schedeig/se_runrec directory
progress 4044: schedeig: se_timefunction_module for HLRB-II and more
progress 4045: schedeig: helper program to generate cost functions
progress 4046: AM dlb: irand(i) is a pure function for PRNG step
progress 4047: AM dlb: convert to long int, make intel compiler happy
progress 4048: AN dlb: adapt threads variants to end_communication
progress 4049: AN dlb: selected version by DLB_VARIANT
progress 4050: AN dlb: make dlb run again in stand alone case
progress 4051: AN dlb: README contains how to use DLB
progress 4052: AN: set DLB_VARIANT in machine.inc
progress 4053: AN dlb: make dlb run with other compilers also
progress 4054: AN dlb: set default DLB variant, even if not in machine.inc
progress 4055: AM dlb: use irand() from dlb_common
progress 4056: AM dlb: revise and format README
progress 4057: AM: :retab ./modules/symm_module.f90
progress 4058: AM: rm unused ./modules/symm_module.flags
progress 4059: AM: augment f90objs by dlb.o from DLB dir, add a rule to build dlb.o
progress 4060: AM dlb: rm unused and wrong macro assert_n(expr, code) and c-style comment
progress 4061: AM dlb: test.o depends on dlb_common
progress 4062: AM: interfaces, whitespace and comments
progress 4063: AM: add in/out args to grid_collect_all()
progress 4064: AM: use automatic array in PH variant of grid iter setup
progress 4065: AM dlb: provide all input to distribute_jobs(...), import staff where necessary
progress 4066: AM dlb: make masterserver depend on preprocessor flag
progress 4067: AM dlb: distribute_jobs*(...) are functions
progress 4068: AM dlb: import masterserver, termination_master only where required
progress 4069: AM dlb: impl of distribute_jobs(...) function depends on DLB_MASTER_SERVER
progress 4070: AM dlb: INTERFACE CHANGE, simplify dlb_setup_color(...)
progress 4071: AM: FIX calling dlb_setup_color(...) in grid_module
progress 4072: AM dlb: comment only
progress 4073: AM dlb: dlb_give_more_color(...) should be based on dlb_give_more(...)
progress 4074: AN dlb: remove unused variables
progress 4075: AN dlb: FIXBUG dlb cycles can now done more than once
progress 4076: AN dlb: typos and unused variables
progress 4077: AN dlb: FIXBUG in rma logic, ensure progress
progress 4078: AN dlb: store all messages
progress 4079: AN dlb: remove unused variables
progress 4080: AN dlb: remove unused variable also in rma variant
progress 4081: AN dlb: the way to store new jobs was a bit too hard
progress 4082: AN dlb: FIXBUG some mpi conficts on hlrb2 and some wrong memory accesses
progress 4083: AM dlb: whitespace for readability
progress 4084: AM dlb: select case( choice ) more appropriate than chained if/else if
progress 4085: AM dlb: trivial reorder, comments, whitespace
progress 4086: AM dlb: zero is not a variable
progress 4087: AM dlb: protected atribute, end of module interface wrong
progress 4088: AM dlb: RMW in MPI-2 style can be implemented by try_read_and_lock/write_and_unlock
progress 4089: AM dlb: whitespace, comments, rm unused parameters
progress 4090: AM dlb: FIX initialization of zeros(:), copy third field in job description
progress 4091: AM dlb: split_at(C, AB, AC, CB) splits (A,B] into (A,C] and (C, B]
progress 4092: AM dlb: abuse write_and_unlock(myself, ...) for writing to local storage
progress 4093: AM dlb: move comments
progress 4094: AM dlb: declartion of result is a part of interface
progress 4095: AM dlb: replace (J_STP, J_EP, NRANK) by (JLEFT, JRIGHT, JOWNER)
progress 4096: AM dlb: use JLEFT, JRIGHT instead of literals 1 and 2
progress 4097: AM dlb: FIX secret update of start_job with stolen jobs
progress 4098: AM dlb: separate stealing from remote and saving to local
progress 4099: AM dlb: replace SJOB_LEN by JLENGTH v2
progress 4100: AM dlb: empty(jobs) compares jobs(JLEFT) and jobs(JRIGHT)
progress 4101: AM dlb: dlb_give_more(n, slice) returns slice(1:2)
progress 4102: AM dlb: try_read_modify_write(..., modify, ...) accepts arbitrary modify()
progress 4103: AM dlb: rename legacy_steal() in steal_remote()
progress 4104: AM dlb: steal_remote() and steal_local() return true if not empty(stolen)
progress 4105: AM dlb: use steal_local() in local_tgetm(), comments, indent
progress 4106: AM: remove unused file ./modules/gradient_data_module.flags
progress 4107: AM dlb: ok is the return status of local_tgetm()
progress 4108: AM dlb: comment only
progress 4109: AM dlb: read_unsafe(rank, jobs) is the counterpart of write_unsafe(rank, jobs)
progress 4110: AN dlb: replace SJOB_LEN by JLENGTH v2 also in thread_handle
progress 4111: AN dlb: improvments to rma variant, removing some FIXME's
progress 4112: AN dlb: move split_at to common, use also in other variants
progress 4113: AN dlb: make rma variant independent from which side the interval is stolen
progress 4114: AN dlb: make one thread variant independent from where jobs are stolen
progress 4115: AN dlb: wrong explanation, fortunately right code
progress 4116: AN dlb: make three thread variant independent from where jobs are stolen
progress 4117: AM dlb: restore interface of steal_local(...)
progress 4118: AN dlb: FIXBUG rma is now adapted correctly to independence of stealing order
progress 4119: AN dlb: remove cyclic dependencies
progress 4120: AN dlb: RMA version steals from left
progress 4121: AN dlb: thread variants steal now from left
progress 4122: AN dlb: remove double declaration for hlrb2's comfort
progress 4123: AN dlb: FIXBUG empty means 0 jobs
progress 4124: AM dlb: do while MPI_IPROBE returns true, localize condition on top
progress 4125: AM dlb: indent only
progress 4126: AM: rm unused imports
progress 4127: AM: unsymadp2c(..., imode) is never used with imode present
progress 4128: AM: whitespace, indent, and comments
progress 4129: AN dlb: remove unused time measurments in the test example
progress 4130: AN: FIXBUG: agrid is changed in there
progress 4131: AM dlb: make NJOBS an optional argument of ./test_dlb
progress 4132: AM: strip _dlb suffix from more_grid_dlb(...)
progress 4133: AM dlb: ASSERT(ierr=MPI_SUCCESS) in main.f90
progress 4134: AM: trivial whitespace and comments
progress 4135: AM: save message to all slaves at once
progress 4136: AM: rm unused vars
progress 4137: AM: sub xc_pseudo2d_sym(ham_xc_arr) got an inout argument
progress 4138: AM: strip _v2 from calc_xcks_nl_v2(...) and calc_xcks_sop_v2(...)
progress 4139: AM: name and use orbs_help and ham in LDA and GGA variants of calc_xcks()
progress 4140: AM: #define FPP_TIMERS 3 to use MPI_WTIME()
progress 4141: AN dlb: give rest of jobs to last processor
progress 4142: AN dlb: need to distribute rest, otherwise static variant will get trouble
progress 4143: AN dlb: thread_single runs now also with initalizing of 0 jobs
progress 4144: AN dlb: thread single variant now also gives correct debug output
progress 4145: AN dlb: DLB init tells which version it is initalising
progress 4146: AM: include def.h in double quotes
progress 4147: AM: ASSERT(alloc_stat==0), whitespace, all noops
progress 4148: AM: use BLAS to compute density matrix
progress 4149: AM: compute only the half of symmetric matrix if not using BLAS
progress 4150: AM: include def.h spell in lowercase, whitespace
progress 4151: AM: CLEAN, rm unused code, vars, interfaces, tabs
progress 4152: AM: CLEAN, rm more unused subs, rename
progress 4153: AM: CLEAN, rm unused fields %L1 and %L2
progress 4154: AM: make compiler happy, abort on ivalid args
progress 4155: AM: dont use %n_irr field, use size(...) instead
progress 4156: AM: rm unused %n_irr field
progress 4157: AM: hconjug(...) operates on array sa(n_irr) of symm. adapt ints
progress 4158: AM: dont use %shp field of sa_int_block
progress 4159: AM: rm unused %shp field
progress 4160: AM: one less use of sa_int type
progress 4161: AM: use plain arrays of sa_int_blocks 1 of ...
progress 4162: AM: use plain arrays of sa_int_blocks 2 of ...
progress 4163: AM: rm unused sa_int and sa_3c_int type
progress 4164: AM: ASSERTs instead of calls
progress 4165: AM: rm unused J_* constants
progress 4166: AM: include def.h
progress 4167: AM: rm unused vars
progress 4168: AM: inclide def.h in quotes
progress 4169: AM: align times in debug prints
progress 4170: AM: momBas(...) is defined depending on preprocessor
progress 4171: AM: dont use xc_give_control(...), also assert an LDA run
progress 4172: AM: one FPP_TIMERS_START(...) too many
progress 4173: AM: correctly print invert_matrix as an output prefix
progress 4174: AM: rm tabs
progress 4175: AM: in dimensions.f90 keep irrep dims in plain arrays
progress 4176: AM: rm unused %exists_LM field
progress 4177: AM: sync comm.f90 with ERI4C
progress 4178: AM: rm redundant suffix _i4_kind
progress 4179: AM: use built in MPI reduction primitives wrapped into comm_reduce(...)
progress 4180: AM: dont allocate fake arrays just for dealloc to succeed
progress 4181: AM: use modules, only: ... where really used
progress 4182: AM: reuse sub for charge- and xc-fit bounds
progress 4183: AM: include def.h in quotes
progress 4184: AM: work_shares(n, np) encodes literally legacy work sharing algo
progress 4185: AM: bounds_calc1(n, bounds) reformulated
progress 4186: AM: rm unused imports and fit bounds
progress 4187: AM: use single instance of bounds_ch and bounds_xc
progress 4188: AM: rm obscure %lower1 %upper1, use num of fit funcs per proc instead
progress 4189: AM: make bounds_ch and bounds_xc plain, allocatable arrays
progress 4190: AM: fix typo
progress 4191: AM: rm unused var
progress 4192: AM: more use of ASSERT macro
progress 4193: AM: pass charge and xc fit bounds explicitly, to master and slaves
progress 4194: AM: def.h in quotes
progress 4195: AM: rm unused code
progress 4196: AM: simplify energ_calc_2z(...) and energ_coul_2z(...)
progress 4197: AM: send and receive data from par context in cascadic_ham_calc()
progress 4198: AM: comm_scatter(send, recv, counts) based on MPI_SCATTERV
progress 4199: AM: use comm_scatter(...) to distribute fit coeffs
progress 4200: AM: comments on structure of field_bounds
progress 4201: AM: comments on structure of poten_bounds
progress 4202: AN dlb: print some more statistics about finished run
progress 4203: AM dlb: rm unused vars my_resp_start, my_resp_self, your_resp in RMA branch
progress 4204: AM dlb: rm unused vars my_resp_start, my_resp_self, your_resp 2
progress 4205: AM dlb: comments only
progress 4206: AM dlb: rename rank arg in report_job_done(n, owner), assert owner/=my_rank
progress 4207: AM dlb: use dlb_common, only: ... where really used
progress 4208: AM dlb: resolution print_statistics and other imports
progress 4209: AM dlb: rm unused vars my_resp_start, my_resp_self, your_resp 3
progress 4210: AM dlb: report_to/report_by for two communicating sides, 1 of 4
progress 4211: AM dlb: use report_to/report_by in RMA branch, 2 of 4
progress 4212: AM dlb: use report_to/report_by in single helper thread branch, 3 of 4
progress 4213: AM dlb: use report_to/report_by in two helper thread branch, 4 of 4
progress 4214: AM dlb: pass only owner to report_or_store(owner, ...)
progress 4215: AM dlb: exchange order of args in report_to/report_by to be consistent
progress 4216: AM dlb: type(c_ptr) :: c_job_pointer is only used within one sub
progress 4217: AM dlb: all of RMA logic in dlb_give_more(...)
progress 4218: AM dlb: use value of OFF==0 for resetting the lock
progress 4219: AM dlb: one more use of length(jobs)
progress 4220: AM dlb: whitespace and comments
progress 4221: AM dlb: mv steal_local/steal_remote and more into dlb_common
progress 4222: AN dlb: comments
progress 4223: AN dlb: verfified
progress 4224: AM dlb: use empty/length to hide details of jobs descriptors
progress 4225: AM dlb: use the same steal_local(...) in threaded versions
progress 4226: AM dlb: dlb_give_more(...) exposes job descr as length-2 array
progress 4227: AM dlb: inline reserve_workm(...) into steal_local(...)
progress 4228: AN dlb: adapt output of rma variant
progress 4229: AM dlb: resolution for imports of output_border and steal_xxx functions
progress 4230: AN dlb: all variants obey output_border
progress 4231: AN dlb: additional debug output thread multiple
progress 4232: AN dlb: additional debug output rma
progress 4233: AN dlb: add more debug output for single thread variant
progress 4234: AN dlb: let secretary work while main is sleeping
progress 4235: AM dlb: rename thread_handle to dlb_impl_thread_common
progress 4236: AM dlb: divide_work(...) impl depends on DLB_MASTER_SERVER
progress 4237: AM dlb: inline steal_work_for_rma into steal_remote
progress 4238: AM: include def.h in quotes
progress 4239: AN: post hoc -> post scf 1 msgtag
progress 4240: AN: post hoc -> post scf 2 input function names
progress 4241: AN: post hoc -> post scf 3 modules post hoc internals functions + comments
progress 4242: AN: post hoc -> post scf 4 grid module
progress 4243: AN: post hoc -> post scf 5 public functions of post_hoc_module
progress 4244: AN: post hoc -> post scf 6 energies
progress 4245: AN: post hoc -> post scf 7 timers
progress 4246: AN: post hoc -> post scf 8 input pack/unpack
progress 4247: AN: post hoc -> post scf 8 output name outside output module
progress 4248: AN; post hoc -> post scf 9 some comments
progress 4249: AM: dont pass scf loop to calc_densmat_occ
progress 4250: AM: use BLAS based abat() also in gendensmat_tot()
progress 4251: AM: pass optional args unconditionally
progress 4252: AM: rm unused code
progress 4253: AM: declare densmat array PROTECTED
progress 4254: AM: gendensmat_occ/gendensmat_occ1 do almost the same
progress 4255: AM: abct(a, b, c) computes a * b * c^t
progress 4256: AM: build densmat using BLAS also for spin-orbit case
progress 4257: AM: alloc2/free2, alloc3/free3 for allocating arrays of matrices
progress 4258: AM: copy2/copy3 for saving densmat_real/densmat_imag/densmat
progress 4259: AM: maxvals2/maxvals3 compute a few max vals in array of matrices
progress 4260: AM: disentangle somewhat computing densmat and max densmat diff
progress 4261: AM: gendensmat() does the real work
progress 4262: AM: comments only
progress 4263: AM: comm_allreduce(data) is a wrapper for MPI_ALLREDUCE
progress 4264: AM: pabat(...) and pabct(...) are parallel verisons of abat(...) and abct(...)
progress 4265: AM: build density matrix in parallel using pabat/pabct
progress 4266: AM: rm unused ./modules/efm_module.flags
progress 4267: AM: make FPP timers global, print once from grid_close
progress 4268: AM: comment only
progress 4269: AM: rm unused ./modules/group_module.flags
progress 4270: AM: mkgrid(agrid, grdpts) updates Becke weights in parallel using DLB
progress 4271: AM: build all irrep blocks of Coulomb, then reduction of hamiltionian
progress 4272: AM: relate comments about suspicions signs of imaginary parts
progress 4273: AM: init pointer components to NULL also for new structs
progress 4274: AM: rm unused integralpar_renorm switches
progress 4275: AM: in radialgrid() rm conversion of integers
progress 4276: AM: :retab ./modules/atoms_data_module.f90
progress 4277: AM: abort on failure to write to trace output
progress 4278: TAG V3.1.6 TEST pass 1
progress 4279: TAG V3.1.6 TEST pass 2
progress 4280: TAG V3.1.6 TEST pass 3
progress 4281: TAG V3.1.6 TEST pass 4
progress 4282: AM: e_g_coul, e_g_xc should be local variables
progress 4283: TAG V3.1.6 MAC 2011-02-24
progress 4284: TS: adding Makefile entries for the compilation of ERI4C
progress 4285: TS: perpare interface to eri4c
progress 4286: TS: Adding working version of eri4c_interface
progress 4287: TS: adapting eri4c interface to new wrapper name
progress 4288: TS: making subroutines used by eri4c_interface available
progress 4289: TS: cosmetics in integral_calc_quad_module
progress 4290: TS: cummulative patch for direct SCF with delta P screening
progress 4291: TS: cosmetics in ham_calc_module and eri4c_interface
progress 4292: AM: use lower case for consistency with the rest of the module
progress 4293: AM: use native type names
progress 4294: AM: if( exact_coulomb ) then ... else ... endif
progress 4295: AM: allocate_as(a, b) allocate b to look like a
progress 4296: AM: for the size1 /= size2 eventually
progress 4297: TS: compile eri4c related code only if corresponding flag is set
progress 4298: TS: conflict resolve in ham_calc_module 240211
progress 4299: TS: cleaning up and setting exact_coulomb option to false
progress 4300: AM: get_energy(...) should return what is requested
progress 4301: AM: e_g_tot should be local as well
progress 4302: AM: addin zero doesn hurt, avoid the branch
progress 4303: AM: set DFT+U energy also by set_energy(dft_plus_u=energy)
progress 4304: AM: :retab main_epe_block.f90
progress 4305: AM: energy_calc_reduce() sums up energy contribs over procs
progress 4306: AM: use energy_calc_reduce() to sum up energy contribs
progress 4307: AM: restore add_energy() for adding up coulomb contribs
progress 4308: AM: in him_calc_ch() use add_energy(coul=...) to add up irrep contribs
progress 4309: AM: trivial, call subroutines with parenthesis
progress 4310: AM: get_energy() has obscure side effects, use it for total energy only
progress 4311: AM: trivial, decl sub with empty arg list
progress 4312: AM: multivariate case with first derivatives only
progress 4313: AM: example use of AD
progress 4314: AM: dont use comm primitives in assert_failed
progress 4315: AM: augment example by second derivatives
progress 4316: AM: rm unused imports
progress 4317: AM: split one irrep loop into two
progress 4318: AM: rm ubounds checking
progress 4319: AM: rm outdated comments
progress 4320: AM: rename trace() to trace1()
progress 4321: AM: trace3() computes trace of spin-polarized density with spin-polaraized hamiltonian
progress 4322: AM: whitespace only
progress 4323: AM: space after comma
progress 4324: AM: rm array borders, whitespace
progress 4325: AM: energy_calc_3z() comutes one contribution at a time
progress 4326: AN: int is a function, name variable else
progress 4327: AM: trace_unit is not used in ./modules/population_module.f90
progress 4328: AM: trace_unit is not supposed to be used from outside
progress 4329: AM: no_output_unit_output is a parameter, no_trace_output is a private parameter
progress 4330: AM: write_to_trace_unit() is never called with >1 reals
progress 4331: AM: space after comma
progress 4332: AM: Gfortran 4.3 has PROTECTED attribute
progress 4333: AM: use flash stmt/flash extension depending on FPP_HAVE_FLUSH/FPP_HAVE_F2003_FLUSH
progress 4334: AM: Gfortran >=4.3 has F2003 FLUSH statement
progress 4335: AM: g_factor(itype, s2, G) dispatches on itype
progress 4336: AM: decl integer i
progress 4337: AM: scalar g_pw91
progress 4338: AM: g_becke86_form and its dependencies are scalar
progress 4339: AM: exc_lb94 is unused
progress 4340: AM: g_becke88 is scalar, also its dependencies
progress 4341: AM: g_pben is scalar
progress 4342: AM: pade22 is scalar, and more
progress 4343: AM: g_vmt and co are scalar
progress 4344: AM: g_factor is scalar
progress 4345: AM: x_gga is scalar
progress 4346: AM: introduce dependency of libdlb.a on dlb.o to prevent attempts to build them in parallel
progress 4347: AM: comment x**n instances
progress 4348: AM: taylor is pure
progress 4349: AM: extend log by second derivative
progress 4350: AM: auto-diff version of arcsinh
progress 4351: AM: :retab ./modules/group_module.f90
progress 4352: AM: FIX memory leak, deallocate H_COORD struct
progress 4353: AM: decl struct component allocatable
progress 4354: AM: pass ssym by argument, one global var less
progress 4355: AM: rm unused sub
progress 4356: AM: set %data_allocated = .false. on deallocation
progress 4357: AM: dont export funcitons unused outside
progress 4358: AM: use automatic arrays instead allocatables
progress 4359: AM: rm unused vars
progress 4360: AM: comment unused format stmt
progress 4361: AM: use allocatables for public vars, when possible
progress 4362: AM: decl struct components allocatable
progress 4363: AM: init pointer components to NULL
progress 4364: AM: traverse list on dealloc by do while ( associated(head) )
progress 4365: AM: do while ( cond ) instead of do ... if ( cond ) exit
progress 4366: AM: make subgroups/subgroups_proj allocatable, always allocate them
progress 4367: AM: move type(grou_irrep) decl above type(sub_group) decls as is
progress 4368: AM: use size(array) instead instead of ubound(array, 1)
progress 4369: AM: make %irrep_can(:) field allocatable
progress 4370: AM: if ( .not. cond ) cycle instead of long if ( cond ) then ... endif
progress 4371: AM: if (.not.cond) cycle instead of long if (cond) then ... endif
progress 4372: AM: rm redundant nullify(), rely on struct initializers => NULL()
progress 4373: AM: FIX alloc of alloced array, allocate subgroup_proj(1)%elements only if not D4H
progress 4374: AM: rm unused vars
progress 4375: AM: use character(len=N) to make intel compiler happy
progress 4376: AM: nan() can be used to report errors from pure functions
progress 4377: AM: use auto differentiation of univariate funcs for GGA exchange
progress 4378: AM: use constant in VMT form
progress 4379: AM: for PBEN exchage use taylor expansion for 1 - exp(-x) at small x
progress 4380: AM: taylor series for VT84 form because of (1 - exp(-a x**2)) / x
progress 4381: AM: comment for PW91
progress 4382: AM: taylor series for PW91, because of sqrt(s**2)
progress 4383: AM: comment for BECK88 form
progress 4384: AM: taylor series for BECKE88 form, because of sqrt(s**2)
progress 4385: AM: use constant in VMT form
progress 4386: AN: remove unused functions quadrupelstore_module
progress 4387: AN: remove unused functions quadrupel_module
progress 4388: AN: remove debug write of quadrupel
progress 4389: AN: moving creating of quadrupels to quadruplestore module
progress 4390: AN: store quadrupels in an array not a special list
progress 4391: AN: whitespace
progress 4392: AN: remove unused import
progress 4393: AN: send number instead of whole quadrupel
progress 4394: AS: EPE - one more fixed bug
progress 4395: AS: to be possible to compile with EFP
progress 4396: AS: updating krsk-neta-mpi2.inc
progress 4397: AS: Krasnoyarsk gfortran and OpenMPI compiling options
progress 4398: AS: update some machine.inc files
progress 4399: AS: print out cartesian coordinates and gradients for cart_coordinates=t and optimization=f
progress 4400: AS: more general output of gxfile
progress 4401: AS: some more allocations instead of automatic allocated dimensions (FPP_NO_BIG_AUTOMATIC_ARRAYS)
progress 4402: AS: cartesian optimization for EPE case
progress 4403: AS: gnu compiler on Krasnoyarsk SFU computer
progress 4404: AS: small modification
progress 4405: AS:new location for intel mpif.h on NSK-G6
progress 4406: AS : small bug fixed
progress 4407: AS: some modifications in machine.inc file for NSK g6 cluster
progress 4408: AM: rename FPP_NO_BIG_AUTOMATIC_ARRAY to FPP_NO_BIG_AUTOMATIC_ARRAYS
progress 4409: AN: parallel master work for 2cff integrals was broken
progress 4410: AN: exchange wrong comments
progress 4411: AN DLB: required thread level is provided by variable DLB_THREAD_REQUIRED
progress 4412: AN: needs to initalize with higher MPI thread level for DLB thread variants
progress 4413: AN: is intent in
progress 4414: AM: include def.h at the top
progress 4415: AM: rm unused array
progress 4416: AM: rm unused lable and var
progress 4417: AM: abort only if N_exponents < 0, zero is a regular value
progress 4418: AM: make sure code also works with zero number of fit funcs
progress 4419: AM: fit can be expected to work only if number of fit funcs > 0
progress 4420: AM: solve_linsys should work for zero number of fit funcs
progress 4421: AM: print a warning an proceed if charge fit is empty
progress 4422: AM: prepare_integral_open(basename, tapehandle) opens either coul or exchange tapes
progress 4423: AM: init pointer components to NULL
progress 4424: AM: more init pointer components to NULL, overlooked
progress 4425: AM: always traverse the linked list on deallocation
progress 4426: AN: orbitals_in_memory do not work together with DLB in xc_hamiltonian
progress 4427: AN dlb: removed possible deadlock
progress 4428: AN dlb: remove possible deadlock 3 thread variant
progress 4429: AM dlb: regular case first, copy out the output 1
progress 4430: AM dlb: regular case first, copy out the output
progress 4431: AM dlb: try_lock_and_read(rank, jobs) returns an error code, not a logical
progress 4432: AM dlb: assert m >= 0, paranoya
progress 4433: AM dlb: array of requests is 1D
progress 4434: AM dlb: isend(buf, rank, tag, req) is a wrapper around MPI_ISEND
progress 4435: AM dlb: comments only, req list is a part of interface
progress 4436: AM dlb: fix outdated comment
progress 4437: AM dlb: use isend(buf, rank, tag, req)
progress 4438: AM dlb: typo in comments
progress 4439: AM dlb: derive message length from message bug on MPI_RECV
progress 4440: AM dlb: do while MPI_IPROBE indicates pending messages
progress 4441: AM dlb: rm unused var
progress 4442: AM dlb: dont use fixed MSGTAG, isend() duplicates message tag in buf(1)
progress 4443: AM dlb: in dlb_impl_thread_single use MPI tag for dispatching actions
progress 4444: AM dlb: iprobe(src, tag, stat) is a convenience wrapper around MPI_IPROBE
progress 4445: AM dlb: use iprobe() in dlb_impl_rma
progress 4446: AM dlb: use iprobe in dlb_impl_thread_single
progress 4447: AM dlb: use source and tag as returned by iprobe for next RECV
progress 4448: AM dlb: recv(buf, rank, tag, stat) is a convenience wrapper around MPI_RECV
progress 4449: AM dlb: use src instead of stat(MPI_SOURCE)
progress 4450: AM dlb: use recv() wrapper
progress 4451: AM dlb: use src instead stat(MPI_SOURCE)
progress 4452: AM dlb: use recv()
progress 4453: AM dlb: use recv() in dlb_impl_thread_multiple
progress 4454: AM dlb: use recv() clear_up()
progress 4455: AM dlb: recv in check_messages
progress 4456: AM dlb: dont abuse message(1) for duplicating MPI tag
progress 4457: AM dlb: rm unused func
progress 4458: AM dlb: rm redundant if
progress 4459: AM dlb: whitespace
progress 4460: AM dlb: comments
progress 4461: AM dlb: use automatic arrays, FIX shape of statuses
progress 4462: AM dlb: ignore statuses altogether
progress 4463: AM dlb: rm if ( n_proc > 1 ) branch
progress 4464: AM dlb: ASSERT and proceed
progress 4465: TS: Provisorical fix for uncontracted exponents
progress 4466: TS: adding pbe implementation to support revTPSS
progress 4467: TS: adding new implementation of TPSS and revTPSS
progress 4468: TS: adding new pbe and tpss implementations to Makefile
progress 4469: TS: adding tpss.o and pbe_gga_module.o to libttfs_dontcallcomm.a
progress 4470: TS: moving gga_response_module.o, m06.o, vsxc_mgga_module.o and tpss_mgga_module.o to libttfs_dontcallcomm.a
progress 4471: TS: using new implementation for tpss
progress 4472: TS: splitting access of tpss into exchange and correlation part
progress 4473: TS: adjusting seitz radius calculation in new PBE-correlation part and making some derivatives easier to read
progress 4474: TS: adding switches for revTPSS
progress 4475: TS: introducing separate keys for PBE and PBE for revTPSS
progress 4476: TS: adjusting some screening cases and cosmetics
progress 4477: TS: changing beta parameter to 6 digits
progress 4478: TS: making PBE for revTPSS correct
progress 4479: TS: screening of some problematic term in TPSS exchange and using Xalpha exchange subroutine from pbe_gga_module
progress 4480: AN dlb: output_border is set in Makefile, set to non output by default
progress 4481: RESOLUTION dlb: outputborder to makefile and using msgtag for messages
progress 4482: AN dlb: if no last proc availabe this array reference will be illegal (use 0 instead)
progress 4483: AN dlb: reset output_border to parameter, use literal constant only once
progress 4484: AM dlb: rm unused vars
progress 4485: AM: expose only input_open/input_close whatever WITH_OLD_INPUT is
progress 4486: TS: cosmetics in direc_scf modules 030311
progress 4487: TS: resetting threshold from exponent representation to real value
progress 4488: TS: making dependencies explicit and other cosmetics in diis_fock_module.f90
progress 4489: TS: empty line in input.out after mixing namelist
progress 4490: TS: empty line in input.out after empirical methods namelist
progress 4491: TS: options IO for ERI4C namelist
progress 4492: TS: making dependencies in ham_calc_module explicit
progress 4493: TS: adding eri4c_options to Makefile
progress 4494: TS: Making use of J_exact switch in ham_calc_module.f90p
progress 4495: AM: rw_buffer_given is not used
progress 4496: AM: dont export unused entries from input_module
progress 4497: AM: rm unused label
progress 4498: AM: obscolete ignored namelists PVMOPTIONS and more
progress 4499: AM: set output parameter in any case
progress 4500: AM: rm unused ./modules/input_module.flags
progress 4501: AM: input_open_old/new return unit numbers
progress 4502: AM: rm unused input_skip_line()
progress 4503: AM: rename input_to_newinput to preprocess, pass unit numbers
progress 4504: AM: input_readline() is only used WITH_OLD_INPUT
progress 4505: AM: reuse processed_line if WITH_OLD_INPUT=0
progress 4506: AM: inline input_close_intermediate
progress 4507: AM: use same vector length in SCF and post-SCF
progress 4508: AM: include def.h with other imports
progress 4509: AM: rm unused machineparameters_ph_veclen
progress 4510: AM: FIX plural spelling of N_INTERACTION_GROUPS in EMPIRICAL_METHODS
progress 4511: AM: use do while ( input_which_namelist(namelist_name) ) in output_read()
progress 4512: AM: rm unused input_line_contains()
progress 4513: AM: input_line_is_namelist(nml) is never used without nml
progress 4514: AM: express input_line_is_namelist() in terms of input_which_namelist()
progress 4515: AM: these vars are only used if WITH_OLD_INPUT=0
progress 4516: AM: fix docstring
progress 4517: AM: rm unused func
progress 4518: AM: do while ( input_which_namelist(namelist_name) ) in read_inpu()
progress 4519: TS: bugfix do not call revTPSS when .not. tau_mode
progress 4520: AM: XLF compilers wants an argument for elemental functions
progress 4521: AS: bug fixed in EFP part
progress 4522: AS: comment corrected
progress 4523: correction to satisfy gfortran standards
progress 4524: AN dlb: clean up comments dlb
progress 4525: AN: clean up comments
progress 4526: AN dlb: don't use literal constants for kinds
progress 4527: AM: initalize 2c integrals to zero before removing ss/ls/ll_calculate
progress 4528: AM: stray comment
progress 4529: AM: move call calc_3center(U1, L1, U2, L2, IMODE=IMODE) out of the case list
progress 4530: AM: dont call ss/ls/ll_calculate in pre-SCF, let SHGI do the integrals
progress 4531: AM: dont compile unused ss/ls/ll_calculate
progress 4532: AM: :retab calc_3center_module.f90, get rid of gfortran warnings
progress 4533: AM: :retab ./calc_3center.f90, get rid of warnings
progress 4534: AM: :retab ./calc_radial_r2.f90 to get rid of warnings
progress 4535: AM: mak modules/calc_3center_module.f90 private, export entries explicitly
progress 4536: AM: :retab ./modules/epe_module.f90 to get rid of warnings
progress 4537: AM: :retab ./modules/ll_calculate_grads_module.f90p
progress 4538: AM: let fitcontract accept plain arrays, not a redundant three_center_l type
progress 4539: AM: make coul_int an allocatable array of type(arrmat5)
progress 4540: AM: make %l component of three_type_l/_v2 allocatable
progress 4541: AM: make WITH_SECDER=0 compile
progress 4542: AM: dont use non-portable literal kinds
progress 4543: AM: rm fortran comments from def.h
progress 4544: AM: ATAN() in initialization expr has problems
progress 4545: AM: compile .f files using $(F77)
progress 4546: AM: XLF workaround
progress 4547: AM: FIX sgfault in LDA post-SCF if WITH_SECDER=0
progress 4548: AM: add intents for arguments, initialize intent(out) strings
progress 4549: AM: init struct components to illegal values
progress 4550: AM: decl a_xc_arr, name_xc_arr allocatable, not pointers
progress 4551: AM: move common code out of then/else branches
progress 4552: AM: init struct components to illegal values
progress 4553: AM: do not specialize for the case of equal grid radii
progress 4554: AM: do not specialize on a /= 0 case
progress 4555: AM: decimal point for double precision reals
progress 4556: AM: clean up interfaces and bodies of legacy wrappers
progress 4557: AM: decl weights as assumed size array
progress (patches converted)
progress (cleaning up)
progress done