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Searched refs:nmol_types (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_types.F565 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 Dmc_control.F90 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 Dmc_misc.F127 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 Dmc_run.F112 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 Dmc_ensembles.F224 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 Dmc_ge_moves.F126 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 Dmc_move_control.F441 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 Dmc_types.F565 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 Dmc_control.F91 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 Dmc_misc.F127 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 Dmc_run.F114 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 Dmc_ensembles.F225 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 Dmc_ge_moves.F127 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 Dmc_move_control.F441 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 Ddlpolytopologyreader.cc191 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 Ddlpolytopologyreader.cc191 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()