/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | mc_types.F | 565 IF (PRESENT(nmol_types)) nmol_types = mc_molecule_info%nmol_types 954 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 1252 nmol_types = mc_par%mc_molecule_info%nmol_types 1872 nmol_types = 0 1880 nmol_types = nmol_types + 1 1888 mc_molecule_info%nmol_types = nmol_types 1943 DO iunique = 1, nmol_types 1959 DO iunique = 1, nmol_types 2056 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 2085 IF (nmol_types .LE. 1) & [all …]
|
H A D | mc_control.F | 90 iunit, natom, nmol_types, nmolecule, & local 130 nmol_types = SIZE(molecule_kinds%els(:)) 132 DO imol_type = 1, nmol_types 185 nmol_types, nstart, nunits_tot, & local 206 nmol_types=nmol_types, atom_names=atom_names) 208 ALLOCATE (nchains(1:nmol_types)) 221 READ (unit, *) nchains(1:nmol_types)
|
H A D | mc_misc.F | 127 INTEGER :: handle, itype, nmol_types local 145 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types) 146 WRITE (molecule_string, '(I2)') nmol_types 147 WRITE (tab_string, '(I4)') 81 - 11*nmol_types 217 DO itype = 1, nmol_types 478 in_use, itype, iunit, motion_row_end, motion_row_start, nmol_types, nunits_empty, & local 498 nmol_types = SIZE(nchains) 532 DO itype = 1, nmol_types 553 DO iline = mol_set_nmol_row(nmol_types) + 1, run_type_row - 1
|
H A D | mc_run.F | 112 nmol_types local 186 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 203 CALL mc_sim_par_create(mc_par(ibox)%mc_par, nmol_types) 271 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, &
|
H A D | mc_ensembles.F | 224 nchains=nchains, nmol_types=nmol_types, nunits_tot=nunits_tot, & 229 ALLOCATE (moves(1:nmol_types, 1:nboxes)) 278 DO itype = 1, nmol_types 564 … nchains=nchains, nmol_types=nmol_types, nunits_tot=nunits_tot, & 619 DO imol_type = 1, nmol_types 713 DO imol_type = 1, nmol_types 771 DO imol_type = 1, nmol_types 884 DO itype = 1, nmol_types 957 DO itype = 1, nmol_types 1131 DO itype = 1, nmol_types [all …]
|
H A D | mc_ge_moves.F | 126 iprint, itype, jbox, nmol_types, & local 149 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 299 DO itype = 1, nmol_types 309 DO itype = 1, nmol_types 346 DO itype = 1, nmol_types 449 insert_box, ipart, itype, jbox, molecule_type, nmol_types, nswapmoves, print_level, & local 493 nunits=nunits, nunits_tot=nunits_tot, nmol_types=nmol_types, & 535 DO itype = 1, nmol_types 559 DO itype = 1, nmol_types 673 DO itype = 1, nmol_types
|
H A D | mc_move_control.F | 441 INTEGER :: handle, nmol_types, rm local 457 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types)
|
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | mc_types.F | 565 IF (PRESENT(nmol_types)) nmol_types = mc_molecule_info%nmol_types 954 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 1252 nmol_types = mc_par%mc_molecule_info%nmol_types 1872 nmol_types = 0 1880 nmol_types = nmol_types + 1 1888 mc_molecule_info%nmol_types = nmol_types 1943 DO iunique = 1, nmol_types 1959 DO iunique = 1, nmol_types 2056 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 2085 IF (nmol_types .LE. 1) & [all …]
|
H A D | mc_control.F | 91 iunit, natom, nmol_types, nmolecule, & local 131 nmol_types = SIZE(molecule_kinds%els(:)) 133 DO imol_type = 1, nmol_types 186 nmol_types, nstart, nunits_tot, & local 207 nmol_types=nmol_types, atom_names=atom_names) 209 ALLOCATE (nchains(1:nmol_types)) 222 READ (unit, *) nchains(1:nmol_types)
|
H A D | mc_misc.F | 127 INTEGER :: handle, itype, nmol_types local 145 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types) 146 WRITE (molecule_string, '(I2)') nmol_types 147 WRITE (tab_string, '(I4)') 81 - 11*nmol_types 217 DO itype = 1, nmol_types 478 in_use, itype, iunit, motion_row_end, motion_row_start, nmol_types, nunits_empty, & local 498 nmol_types = SIZE(nchains) 532 DO itype = 1, nmol_types 553 DO iline = mol_set_nmol_row(nmol_types) + 1, run_type_row - 1
|
H A D | mc_run.F | 114 nmol_types local 188 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 205 CALL mc_sim_par_create(mc_par(ibox)%mc_par, nmol_types) 273 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, &
|
H A D | mc_ensembles.F | 225 nchains=nchains, nmol_types=nmol_types, nunits_tot=nunits_tot, & 230 ALLOCATE (moves(1:nmol_types, 1:nboxes)) 279 DO itype = 1, nmol_types 565 … nchains=nchains, nmol_types=nmol_types, nunits_tot=nunits_tot, & 620 DO imol_type = 1, nmol_types 714 DO imol_type = 1, nmol_types 772 DO imol_type = 1, nmol_types 885 DO itype = 1, nmol_types 958 DO itype = 1, nmol_types 1132 DO itype = 1, nmol_types [all …]
|
H A D | mc_ge_moves.F | 127 iprint, itype, jbox, nmol_types, & local 150 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types, & 300 DO itype = 1, nmol_types 310 DO itype = 1, nmol_types 347 DO itype = 1, nmol_types 450 insert_box, ipart, itype, jbox, molecule_type, nmol_types, nswapmoves, print_level, & local 494 nunits=nunits, nunits_tot=nunits_tot, nmol_types=nmol_types, & 536 DO itype = 1, nmol_types 560 DO itype = 1, nmol_types 674 DO itype = 1, nmol_types
|
H A D | mc_move_control.F | 441 INTEGER :: handle, nmol_types, rm local 457 CALL get_mc_molecule_info(mc_molecule_info, nmol_types=nmol_types)
|
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/libcsg/modules/io/ |
H A D | dlpolytopologyreader.cc | 191 Index nmol_types; in ReadTopology() local 193 if (!isKeyInt_(line, WhiteSpace, "MOLEC", nmol_types)) { in ReadTopology() 200 << nmol_types << endl; in ReadTopology() 205 for (Index nmol_type = 0; nmol_type < nmol_types; nmol_type++) { in ReadTopology()
|
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/modules/io/ |
H A D | dlpolytopologyreader.cc | 191 Index nmol_types; in ReadTopology() local 193 if (!isKeyInt_(line, WhiteSpace, "MOLEC", nmol_types)) { in ReadTopology() 200 << nmol_types << endl; in ReadTopology() 205 for (Index nmol_type = 0; nmol_type < nmol_types; nmol_type++) { in ReadTopology()
|