/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | constraint_4x6.F | 76 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 …]
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H A D | constraint_util.F | 96 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 …]
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H A D | restraint.F | 291 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 …]
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H A D | topology_constraint_util.F | 180 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 …]
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H A D | force_fields_util.F | 518 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | constraint_4x6.F | 76 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 …]
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H A D | constraint_util.F | 96 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 …]
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H A D | restraint.F | 291 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 …]
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H A D | topology_constraint_util.F | 180 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 …]
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H A D | force_fields_util.F | 518 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | molecule_kind_types.F | 174 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
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H A D | molecule_types.F | 93 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list component 159 IF (ASSOCIATED(gci%g4x6_list)) & 160 DEALLOCATE (gci%g4x6_list)
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | molecule_kind_types.F | 174 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
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H A D | molecule_types.F | 93 TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list component 159 IF (ASSOCIATED(gci%g4x6_list)) & 160 DEALLOCATE (gci%g4x6_list)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | thermostat_mapping.F | 841 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | thermostat_mapping.F | 841 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
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