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Searched refs:do_qmmm_gauss (Results 1 – 24 of 24) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_elpot.F21 do_qmmm_gauss,&
129 CASE (do_qmmm_gauss, do_qmmm_swave)
136 CASE (do_qmmm_gauss, do_qmmm_swave)
137 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
163 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
H A Dqmmm_gaussian_init.F22 USE input_constants, ONLY: do_qmmm_gauss,&
108 CASE (do_qmmm_gauss, do_qmmm_swave)
164 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
173 … (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)), qmmm_section)
H A Dqmmm_per_elpot.F31 do_qmmm_gauss,&
128 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
141 CASE (do_qmmm_gauss, do_qmmm_swave)
157 CASE (do_qmmm_gauss, do_qmmm_swave)
176 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
382 CASE (do_qmmm_gauss, do_qmmm_swave)
H A Dqs_ks_qmmm_methods.F18 USE input_constants, ONLY: do_qmmm_gauss,&
122 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_pw_grid.F12 do_qmmm_gauss,&
68 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_se_energy.F33 do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave
170 CASE (do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
H A Dqmmm_gpw_energy.F30 do_qmmm_gauss,&
150 CASE (do_qmmm_gauss, do_qmmm_swave)
167 CASE (do_qmmm_gauss, do_qmmm_swave)
180 CASE (do_qmmm_gauss, do_qmmm_swave)
H A Dqmmm_gpw_forces.F27 do_qmmm_gauss,&
174 CASE(do_qmmm_gauss,do_qmmm_swave)
195 CASE(do_qmmm_gauss,do_qmmm_swave)
250 CASE(do_qmmm_gauss,do_qmmm_swave)
1426 CASE(do_qmmm_gauss,do_qmmm_swave)
1461 CASE(do_qmmm_gauss,do_qmmm_swave)
H A Dqmmm_init.F41 RADIUS_QMMM_DEFAULT, calc_always, calc_once, do_eri_mme, do_qmmm_gauss, &
424 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
450 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
H A Dinput_cp2k_qmmm.F37 do_qmmm_center_pbc_aware, do_qmmm_center_setup_only, do_qmmm_coulomb, do_qmmm_gauss, &
109 … enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
H A Dinput_constants.F370 do_qmmm_gauss = 2, & variable
H A Dqs_environment.F95 do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, do_qmmm_gauss, &
286 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_elpot.F21 do_qmmm_gauss,&
129 CASE (do_qmmm_gauss, do_qmmm_swave)
136 CASE (do_qmmm_gauss, do_qmmm_swave)
137 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
163 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
H A Dqmmm_gaussian_init.F22 USE input_constants, ONLY: do_qmmm_gauss,&
108 CASE (do_qmmm_gauss, do_qmmm_swave)
164 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
173 … (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)), qmmm_section)
H A Dqmmm_per_elpot.F31 do_qmmm_gauss,&
128 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
141 CASE (do_qmmm_gauss, do_qmmm_swave)
157 CASE (do_qmmm_gauss, do_qmmm_swave)
176 IF (qmmm_coupl_type == do_qmmm_gauss) THEN
382 CASE (do_qmmm_gauss, do_qmmm_swave)
H A Dqs_ks_qmmm_methods.F18 USE input_constants, ONLY: do_qmmm_gauss,&
122 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_pw_grid.F12 do_qmmm_gauss,&
68 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
H A Dqmmm_se_energy.F33 do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave
170 CASE (do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
H A Dqmmm_gpw_energy.F30 do_qmmm_gauss,&
150 CASE (do_qmmm_gauss, do_qmmm_swave)
167 CASE (do_qmmm_gauss, do_qmmm_swave)
180 CASE (do_qmmm_gauss, do_qmmm_swave)
H A Dqmmm_gpw_forces.F27 do_qmmm_gauss, &
174 CASE (do_qmmm_gauss, do_qmmm_swave)
195 CASE (do_qmmm_gauss, do_qmmm_swave)
250 CASE (do_qmmm_gauss, do_qmmm_swave)
1425 CASE (do_qmmm_gauss, do_qmmm_swave)
1460 CASE (do_qmmm_gauss, do_qmmm_swave)
H A Dqmmm_init.F41 RADIUS_QMMM_DEFAULT, calc_always, calc_once, do_eri_mme, do_qmmm_gauss, &
424 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
450 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
H A Dinput_cp2k_qmmm.F37 do_qmmm_center_pbc_aware, do_qmmm_center_setup_only, do_qmmm_coulomb, do_qmmm_gauss, &
109 … enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
H A Dinput_constants.F370 do_qmmm_gauss = 2, & variable
H A Dqs_environment.F98 do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, do_qmmm_gauss, &
295 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &