Home
last modified time | relevance | path

Searched refs:gcp_env (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_gcp_utils.F123 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 …]
H A Dqs_gcp_types.F64 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 …]
H A Dqs_gcp_method.F100 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 …]
H A Dqs_energy_init.F266 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)
H A Dqs_environment_types.F289 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)
H A Dqs_neighbor_lists.F333 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)
H A Dqs_environment.F542 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_gcp_utils.F123 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 …]
H A Dqs_gcp_types.F64 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 …]
H A Dqs_gcp_method.F100 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 …]
H A Dqs_energy_init.F266 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)
H A Dqs_environment_types.F283 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)
H A Dqs_neighbor_lists.F334 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)
H A Dqs_environment.F523 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)