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Searched refs:g4x6_list (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dconstraint_4x6.F76 fixd_list=fixd_list, g4x6_list=g4x6_list)
116 fixd_list=fixd_list, g4x6_list=g4x6_list)
148 fixd_list=fixd_list, g4x6_list=g4x6_list)
222 g4x6_list => gci%g4x6_list
262 g4x6_list => gci%g4x6_list
294 g4x6_list => gci%g4x6_list
330 g4x6_list => gci%g4x6_list
494 bvec(1, 1) = g4x6_list(iconst)%dab*g4x6_list(iconst)%dab &
501 bvec(2, 1) = g4x6_list(iconst)%dac*g4x6_list(iconst)%dac &
508 bvec(3, 1) = g4x6_list(iconst)%dad*g4x6_list(iconst)%dad &
[all …]
H A Dconstraint_util.F96 colv_list=colv_list, g3x3_list=g3x3_list, g4x6_list=g4x6_list, &
112 g4x6_list => gci%g4x6_list
176 index = g4x6_list(iconst)%a + first_atom - 1
178 index = g4x6_list(iconst)%b + first_atom - 1
180 index = g4x6_list(iconst)%c + first_atom - 1
182 index = g4x6_list(iconst)%d + first_atom - 1
236 ng4x6=ng4x6, g3x3_list=g3x3_list, g4x6_list=g4x6_list, &
252 g4x6_list => gci%g4x6_list
386 index_a = g4x6_list(iconst)%a + first_atom - 1
387 index_b = g4x6_list(iconst)%b + first_atom - 1
[all …]
H A Drestraint.F291 CALL get_molecule_kind(molecule_kind, ng4x6=ng4x6, g4x6_list=g4x6_list, &
389 g4x6_list => gci%g4x6_list
524 index_a = g4x6_list(iconst)%a + first_atom - 1
525 index_b = g4x6_list(iconst)%b + first_atom - 1
542 tab = rab - g4x6_list(ng4x6)%dab
543 tac = rac - g4x6_list(ng4x6)%dac
544 tad = rad - g4x6_list(ng4x6)%dad
545 tbc = rbc - g4x6_list(ng4x6)%dbc
546 tbd = rbd - g4x6_list(ng4x6)%dbd
547 tcd = rcd - g4x6_list(ng4x6)%dcd
[all …]
H A Dtopology_constraint_util.F180 gci%g4x6_list, &
527 ALLOCATE (g4x6_list(ng4x6))
529 …set_molecule_kind(molecule_kind, ng4x6=ng4x6, ng4x6_restraint=ng4x6_restraint, g4x6_list=g4x6_list)
545 ALLOCATE (g4x6_list(ng4x6))
549 gci%g4x6_list => g4x6_list
1022 g4x6_list(ng4x6)%a = cons_info%const_g46_a(j)
1023 g4x6_list(ng4x6)%b = cons_info%const_g46_b(j)
1024 g4x6_list(ng4x6)%c = cons_info%const_g46_c(j)
1025 g4x6_list(ng4x6)%d = cons_info%const_g46_d(j)
1026 g4x6_list(ng4x6)%dab = cons_info%const_g46_dab(j)
[all …]
H A Dforce_fields_util.F518 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list local
658 g4x6_list=g4x6_list, &
662 atm_a = g4x6_list(ig4x6)%a
663 atm_b = g4x6_list(ig4x6)%b
664 atm_c = g4x6_list(ig4x6)%c
665 atm_d = g4x6_list(ig4x6)%d
685 g4x6_list=g4x6_list, &
689 atm_a = g4x6_list(ig4x6)%a
690 atm_b = g4x6_list(ig4x6)%b
691 atm_c = g4x6_list(ig4x6)%c
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dconstraint_4x6.F76 fixd_list=fixd_list, g4x6_list=g4x6_list)
116 fixd_list=fixd_list, g4x6_list=g4x6_list)
148 fixd_list=fixd_list, g4x6_list=g4x6_list)
222 g4x6_list => gci%g4x6_list
262 g4x6_list => gci%g4x6_list
294 g4x6_list => gci%g4x6_list
330 g4x6_list => gci%g4x6_list
494 bvec(1, 1) = g4x6_list(iconst)%dab*g4x6_list(iconst)%dab &
501 bvec(2, 1) = g4x6_list(iconst)%dac*g4x6_list(iconst)%dac &
508 bvec(3, 1) = g4x6_list(iconst)%dad*g4x6_list(iconst)%dad &
[all …]
H A Dconstraint_util.F96 colv_list=colv_list, g3x3_list=g3x3_list, g4x6_list=g4x6_list, &
112 g4x6_list => gci%g4x6_list
176 index = g4x6_list(iconst)%a + first_atom - 1
178 index = g4x6_list(iconst)%b + first_atom - 1
180 index = g4x6_list(iconst)%c + first_atom - 1
182 index = g4x6_list(iconst)%d + first_atom - 1
236 ng4x6=ng4x6, g3x3_list=g3x3_list, g4x6_list=g4x6_list, &
252 g4x6_list => gci%g4x6_list
386 index_a = g4x6_list(iconst)%a + first_atom - 1
387 index_b = g4x6_list(iconst)%b + first_atom - 1
[all …]
H A Drestraint.F291 CALL get_molecule_kind(molecule_kind, ng4x6=ng4x6, g4x6_list=g4x6_list, &
389 g4x6_list => gci%g4x6_list
524 index_a = g4x6_list(iconst)%a + first_atom - 1
525 index_b = g4x6_list(iconst)%b + first_atom - 1
542 tab = rab - g4x6_list(ng4x6)%dab
543 tac = rac - g4x6_list(ng4x6)%dac
544 tad = rad - g4x6_list(ng4x6)%dad
545 tbc = rbc - g4x6_list(ng4x6)%dbc
546 tbd = rbd - g4x6_list(ng4x6)%dbd
547 tcd = rcd - g4x6_list(ng4x6)%dcd
[all …]
H A Dtopology_constraint_util.F180 gci%g4x6_list, &
527 ALLOCATE (g4x6_list(ng4x6))
529 …set_molecule_kind(molecule_kind, ng4x6=ng4x6, ng4x6_restraint=ng4x6_restraint, g4x6_list=g4x6_list)
545 ALLOCATE (g4x6_list(ng4x6))
549 gci%g4x6_list => g4x6_list
1022 g4x6_list(ng4x6)%a = cons_info%const_g46_a(j)
1023 g4x6_list(ng4x6)%b = cons_info%const_g46_b(j)
1024 g4x6_list(ng4x6)%c = cons_info%const_g46_c(j)
1025 g4x6_list(ng4x6)%d = cons_info%const_g46_d(j)
1026 g4x6_list(ng4x6)%dab = cons_info%const_g46_dab(j)
[all …]
H A Dforce_fields_util.F518 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list local
658 g4x6_list=g4x6_list, &
662 atm_a = g4x6_list(ig4x6)%a
663 atm_b = g4x6_list(ig4x6)%b
664 atm_c = g4x6_list(ig4x6)%c
665 atm_d = g4x6_list(ig4x6)%d
685 g4x6_list=g4x6_list, &
689 atm_a = g4x6_list(ig4x6)%a
690 atm_b = g4x6_list(ig4x6)%b
691 atm_c = g4x6_list(ig4x6)%c
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dmolecule_kind_types.F174 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list component
370 NULLIFY (molecule_kind_set(imolecule_kind)%g4x6_list)
479 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%g4x6_list)) THEN
480 DEALLOCATE (molecule_kind_set(imolecule_kind)%g4x6_list)
571 g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, & argument
595 OPTIONAL, POINTER :: g4x6_list local
648 IF (PRESENT(g4x6_list)) g4x6_list => molecule_kind%g4x6_list
865 g3x3_list, ng4x6, nfixd, g4x6_list, nvsite, & argument
902 OPTIONAL, POINTER :: g4x6_list local
967 IF (PRESENT(g4x6_list)) molecule_kind%g4x6_list => g4x6_list
H A Dmolecule_types.F93 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list component
159 IF (ASSOCIATED(gci%g4x6_list)) &
160 DEALLOCATE (gci%g4x6_list)
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dmolecule_kind_types.F174 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list component
370 NULLIFY (molecule_kind_set(imolecule_kind)%g4x6_list)
479 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%g4x6_list)) THEN
480 DEALLOCATE (molecule_kind_set(imolecule_kind)%g4x6_list)
571 g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, & argument
595 OPTIONAL, POINTER :: g4x6_list local
648 IF (PRESENT(g4x6_list)) g4x6_list => molecule_kind%g4x6_list
865 g3x3_list, ng4x6, nfixd, g4x6_list, nvsite, & argument
902 OPTIONAL, POINTER :: g4x6_list local
967 IF (PRESENT(g4x6_list)) molecule_kind%g4x6_list => g4x6_list
H A Dmolecule_types.F93 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list component
159 IF (ASSOCIATED(gci%g4x6_list)) &
160 DEALLOCATE (gci%g4x6_list)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dthermostat_mapping.F841 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list local
850 NULLIFY (fixd_list, molecule_kind, molecule, colv_list, g3x3_list, g4x6_list)
933 g4x6_list=g4x6_list, nshell=nshell)
991 IF (ASSOCIATED(g4x6_list)) THEN
992 DO i = 1, SIZE(g4x6_list)
993 IF (.NOT. g4x6_list(i)%restraint%active) THEN
994 iatm = atm_offset + g4x6_list(i)%a
995 jatm = atm_offset + g4x6_list(i)%b
1002 jatm = atm_offset + g4x6_list(i)%c
1009 jatm = atm_offset + g4x6_list(i)%d
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dthermostat_mapping.F841 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list local
850 NULLIFY (fixd_list, molecule_kind, molecule, colv_list, g3x3_list, g4x6_list)
933 g4x6_list=g4x6_list, nshell=nshell)
991 IF (ASSOCIATED(g4x6_list)) THEN
992 DO i = 1, SIZE(g4x6_list)
993 IF (.NOT. g4x6_list(i)%restraint%active) THEN
994 iatm = atm_offset + g4x6_list(i)%a
995 jatm = atm_offset + g4x6_list(i)%b
1002 jatm = atm_offset + g4x6_list(i)%c
1009 jatm = atm_offset + g4x6_list(i)%d