/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_gcp_utils.F | 123 CPASSERT(ASSOCIATED(gcp_env)) 129 gcp_env%do_gcp = .TRUE. 133 gcp_env%sigma = params(1) 134 gcp_env%alpha = params(2) 135 gcp_env%beta = params(3) 136 gcp_env%eta = params(4) 141 ALLOCATE (gcp_env%ea(n_rep)) 150 gcp_env%do_gcp = .FALSE. 179 IF (gcp_env%do_gcp) THEN 188 gcp_env%gcp_kind(ikind)%asto = gcp_env%eta*SUM(sexp(1:4, za))/REAL(nll(za), KIND=dp) [all …]
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H A D | qs_gcp_types.F | 64 SUBROUTINE qs_gcp_release(gcp_env) argument 66 TYPE(qs_gcp_type), POINTER :: gcp_env local 70 IF (ASSOCIATED(gcp_env)) THEN 72 CALL release_neighbor_list_sets(gcp_env%sab_gcp) 73 IF (ASSOCIATED(gcp_env%kind_type)) THEN 74 DEALLOCATE (gcp_env%kind_type) 76 IF (ASSOCIATED(gcp_env%ea)) THEN 77 DEALLOCATE (gcp_env%ea) 80 IF (ASSOCIATED(gcp_env%gcp_kind)) THEN 81 DEALLOCATE (gcp_env%gcp_kind) [all …]
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H A D | qs_gcp_method.F | 100 IF (.NOT. gcp_env%do_gcp) RETURN 113 verbose = gcp_env%verbose 142 gcp_env%gcp_kind(ikind)%eamiss, gcp_env%gcp_kind(ikind)%asto 171 sab_gcp => gcp_env%sab_gcp 181 nvirta = gcp_env%gcp_kind(ikind)%nbvirt 183 eama = gcp_env%gcp_kind(ikind)%eamiss 184 eamb = gcp_env%gcp_kind(jkind)%eamiss 185 expab = EXP(-gcp_env%alpha*rcc**gcp_env%beta) 203 fda = gcp_env%sigma*eama*expab/sqb 208 fdb = gcp_env%sigma*eamb*expab/sqa [all …]
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H A D | qs_energy_init.F | 266 TYPE(qs_gcp_type), POINTER :: gcp_env local 347 CALL get_qs_env(qs_env=qs_env, gcp_env=gcp_env, energy=energy) 348 IF (ASSOCIATED(gcp_env)) THEN 349 CALL calculate_gcp_pairpot(qs_env, gcp_env, energy%gcp, calc_forces)
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H A D | qs_environment_types.F | 289 TYPE(qs_gcp_type), POINTER :: gcp_env component 527 … lri_env, lri_density, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, & 643 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env local 721 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env 941 NULLIFY (qs_env%gcp_env) 1081 gcp_env, mp2_env, kg_env, force, & argument 1144 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env local 1334 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env 1578 IF (ASSOCIATED(qs_env%gcp_env)) THEN 1579 CALL qs_gcp_release(qs_env%gcp_env)
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H A D | qs_neighbor_lists.F | 333 TYPE(qs_gcp_type), POINTER :: gcp_env local 832 NULLIFY (gcp_env) 833 CALL get_qs_env(qs_env=qs_env, gcp_env=gcp_env) 834 IF (ASSOCIATED(gcp_env)) THEN 835 IF (gcp_env%do_gcp) THEN 836 sab_gcp => gcp_env%sab_gcp 838 c_radius(ikind) = gcp_env%gcp_kind(ikind)%rcsto 843 gcp_env%sab_gcp => sab_gcp 845 NULLIFY (gcp_env%sab_gcp)
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H A D | qs_environment.F | 542 TYPE(qs_gcp_type), POINTER :: gcp_env local 1259 ALLOCATE (gcp_env) 1262 CALL qs_gcp_env_set(gcp_env, xc_section) 1263 CALL qs_gcp_init(qs_env, gcp_env) 1264 CALL set_qs_env(qs_env, gcp_env=gcp_env)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_gcp_utils.F | 123 CPASSERT(ASSOCIATED(gcp_env)) 129 gcp_env%do_gcp = .TRUE. 133 gcp_env%sigma = params(1) 134 gcp_env%alpha = params(2) 135 gcp_env%beta = params(3) 136 gcp_env%eta = params(4) 141 ALLOCATE (gcp_env%ea(n_rep)) 150 gcp_env%do_gcp = .FALSE. 179 IF (gcp_env%do_gcp) THEN 188 gcp_env%gcp_kind(ikind)%asto = gcp_env%eta*SUM(sexp(1:4, za))/REAL(nll(za), KIND=dp) [all …]
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H A D | qs_gcp_types.F | 64 SUBROUTINE qs_gcp_release(gcp_env) argument 72 IF (ASSOCIATED(gcp_env)) THEN 74 IF (ASSOCIATED(gcp_env%sab_gcp)) THEN 75 DO iab = 1, SIZE(gcp_env%sab_gcp) 78 DEALLOCATE (gcp_env%sab_gcp) 81 DEALLOCATE (gcp_env%kind_type) 83 IF (ASSOCIATED(gcp_env%ea)) THEN 84 DEALLOCATE (gcp_env%ea) 87 IF (ASSOCIATED(gcp_env%gcp_kind)) THEN 88 DEALLOCATE (gcp_env%gcp_kind) [all …]
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H A D | qs_gcp_method.F | 100 IF (.NOT. gcp_env%do_gcp) RETURN 113 verbose = gcp_env%verbose 142 gcp_env%gcp_kind(ikind)%eamiss, gcp_env%gcp_kind(ikind)%asto 171 sab_gcp => gcp_env%sab_gcp 181 nvirta = gcp_env%gcp_kind(ikind)%nbvirt 183 eama = gcp_env%gcp_kind(ikind)%eamiss 184 eamb = gcp_env%gcp_kind(jkind)%eamiss 185 expab = EXP(-gcp_env%alpha*rcc**gcp_env%beta) 203 fda = gcp_env%sigma*eama*expab/sqb 208 fdb = gcp_env%sigma*eamb*expab/sqa [all …]
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H A D | qs_energy_init.F | 266 TYPE(qs_gcp_type), POINTER :: gcp_env local 347 CALL get_qs_env(qs_env=qs_env, gcp_env=gcp_env, energy=energy) 348 IF (ASSOCIATED(gcp_env)) THEN 349 CALL calculate_gcp_pairpot(qs_env, gcp_env, energy%gcp, calc_forces)
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H A D | qs_environment_types.F | 283 TYPE(qs_gcp_type), POINTER :: gcp_env component 515 … lri_env, lri_density, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, & 629 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env local 703 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env 919 NULLIFY (qs_env%gcp_env) 1050 … do_transport, transport_env, lri_env, lri_density, dispersion_env, gcp_env, mp2_env, kg_env, & argument 1112 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env local 1294 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env 1524 IF (ASSOCIATED(qs_env%gcp_env)) THEN 1525 CALL qs_gcp_release(qs_env%gcp_env)
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H A D | qs_neighbor_lists.F | 334 TYPE(qs_gcp_type), POINTER :: gcp_env local 833 NULLIFY (gcp_env) 834 CALL get_qs_env(qs_env=qs_env, gcp_env=gcp_env) 835 IF (ASSOCIATED(gcp_env)) THEN 836 IF (gcp_env%do_gcp) THEN 837 sab_gcp => gcp_env%sab_gcp 839 c_radius(ikind) = gcp_env%gcp_kind(ikind)%rcsto 844 gcp_env%sab_gcp => sab_gcp 846 NULLIFY (gcp_env%sab_gcp)
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H A D | qs_environment.F | 523 TYPE(qs_gcp_type), POINTER :: gcp_env local 1178 ALLOCATE (gcp_env) 1181 CALL qs_gcp_env_set(gcp_env, xc_section) 1182 CALL qs_gcp_init(qs_env, gcp_env) 1183 CALL set_qs_env(qs_env, gcp_env=gcp_env)
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