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Searched refs:qmmm_coupl_type (Results 1 – 25 of 26) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_gaussian_init.F69 … qmmm_coupl_type, eps_mm_rspace, maxradius, maxchrg, compatibility, & argument
75 INTEGER, INTENT(IN) :: qmmm_coupl_type local
107 SELECT CASE (qmmm_coupl_type)
164 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
167 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
173 … (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)), qmmm_section)
H A Dqmmm_elpot.F59 SUBROUTINE qmmm_potential_init(qmmm_coupl_type, mm_el_pot_radius, potentials, & argument
61 INTEGER, INTENT(IN) :: qmmm_coupl_type local
124 SELECT CASE (qmmm_coupl_type)
133 SELECT CASE (qmmm_coupl_type)
137 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
148 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
163 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
H A Dqmmm_per_elpot.F80 SUBROUTINE qmmm_per_potential_init(qmmm_coupl_type, per_potentials, potentials, & argument
83 INTEGER, INTENT(IN) :: qmmm_coupl_type local
128 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
137 SELECT CASE (qmmm_coupl_type)
153 SELECT CASE (qmmm_coupl_type)
176 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
178 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
339 SUBROUTINE qmmm_ewald_potential_init(ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, & argument
343 INTEGER, INTENT(IN) :: qmmm_coupl_type local
377 SELECT CASE (qmmm_coupl_type)
H A Dqmmm_init.F401 qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
415 qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
441 qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
486 CALL qmmm_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
496 CALL qmmm_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
507 CALL qmmm_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
560 … qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
564 … qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
572 CALL qmmm_per_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
589 CALL qmmm_per_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
[all …]
H A Dqmmm_create.F113 orig_charge, qmmm_coupl_type, & local
177 qmmm_coupl_type, &
184 qmmm_env_mm%qmmm_coupl_type = qmmm_coupl_type
222 IF (qmmm_coupl_type == do_qmmm_none) THEN
247 qmmm_coupl_type, &
255 qmmm_env_qm%qmmm_coupl_type = qmmm_coupl_type
H A Dqs_ks_qmmm_methods.F122 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_pw_grid.F68 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_types_low.F209 INTEGER :: qmmm_coupl_type component
244 INTEGER :: qmmm_coupl_type component
277 qmmm_env%qmmm_coupl_type = do_qmmm_none
378 qmmm_env%qmmm_coupl_type = do_qmmm_none
H A Dqmmm_gpw_energy.F141 SELECT CASE (qmmm_env%qmmm_coupl_type)
144 IF (qmmm_env%qmmm_coupl_type == do_qmmm_none) THEN
158 SELECT CASE (qmmm_env%qmmm_coupl_type)
175 SELECT CASE (qmmm_env%qmmm_coupl_type)
H A Dqmmm_se_energy.F169 SELECT CASE (qmmm_env%qmmm_coupl_type)
H A Dqmmm_gpw_forces.F168 SELECT CASE (qmmm_env%qmmm_coupl_type)
185 SELECT CASE (qmmm_env%qmmm_coupl_type)
245 SELECT CASE (qmmm_env%qmmm_coupl_type)
1420 SELECT CASE (qmmm_env%qmmm_coupl_type)
1455 SELECT CASE (qmmm_env%qmmm_coupl_type)
H A Dqs_environment.F295 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
296 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_gaussian_init.F69 … qmmm_coupl_type, eps_mm_rspace, maxradius, maxchrg, compatibility, & argument
75 INTEGER, INTENT(IN) :: qmmm_coupl_type local
107 SELECT CASE (qmmm_coupl_type)
164 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
167 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
173 … (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)), qmmm_section)
H A Dqmmm_elpot.F59 SUBROUTINE qmmm_potential_init(qmmm_coupl_type, mm_el_pot_radius, potentials, & argument
61 INTEGER, INTENT(IN) :: qmmm_coupl_type local
124 SELECT CASE (qmmm_coupl_type)
133 SELECT CASE (qmmm_coupl_type)
137 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
148 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
163 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
H A Dqmmm_per_elpot.F80 SUBROUTINE qmmm_per_potential_init(qmmm_coupl_type, per_potentials, potentials, & argument
83 INTEGER, INTENT(IN) :: qmmm_coupl_type local
128 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
137 SELECT CASE (qmmm_coupl_type)
153 SELECT CASE (qmmm_coupl_type)
176 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
178 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
339 SUBROUTINE qmmm_ewald_potential_init(ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, & argument
343 INTEGER, INTENT(IN) :: qmmm_coupl_type local
377 SELECT CASE (qmmm_coupl_type)
H A Dqmmm_init.F401 qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
415 qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
441 qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
486 CALL qmmm_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
496 CALL qmmm_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
507 CALL qmmm_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
560 … qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
564 … qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
572 CALL qmmm_per_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
589 CALL qmmm_per_potential_init(qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, &
[all …]
H A Dqmmm_create.F113 orig_charge, qmmm_coupl_type, & local
177 qmmm_coupl_type, &
184 qmmm_env_mm%qmmm_coupl_type = qmmm_coupl_type
222 IF (qmmm_coupl_type == do_qmmm_none) THEN
247 qmmm_coupl_type, &
255 qmmm_env_qm%qmmm_coupl_type = qmmm_coupl_type
H A Dqs_ks_qmmm_methods.F122 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_pw_grid.F68 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_types_low.F209 INTEGER :: qmmm_coupl_type component
244 INTEGER :: qmmm_coupl_type component
277 qmmm_env%qmmm_coupl_type = do_qmmm_none
378 qmmm_env%qmmm_coupl_type = do_qmmm_none
H A Dqmmm_gpw_energy.F141 SELECT CASE (qmmm_env%qmmm_coupl_type)
144 IF (qmmm_env%qmmm_coupl_type == do_qmmm_none) THEN
158 SELECT CASE (qmmm_env%qmmm_coupl_type)
175 SELECT CASE (qmmm_env%qmmm_coupl_type)
H A Dqmmm_se_energy.F169 SELECT CASE (qmmm_env%qmmm_coupl_type)
H A Dqmmm_gpw_forces.F168 SELECT CASE(qmmm_env%qmmm_coupl_type)
185 SELECT CASE(qmmm_env%qmmm_coupl_type)
245 SELECT CASE(qmmm_env%qmmm_coupl_type)
1421 SELECT CASE(qmmm_env%qmmm_coupl_type)
1456 SELECT CASE(qmmm_env%qmmm_coupl_type)
H A Dqs_environment.F286 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
287 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
H A Dforce_fields_all.F1938 IF (qmmm_env%qmmm_coupl_type /= do_qmmm_none) THEN
2087 IF (qmmm_env%qmmm_coupl_type /= do_qmmm_none) THEN

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