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

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_elpot.F23 do_qmmm_swave
129 CASE (do_qmmm_gauss, do_qmmm_swave)
136 CASE (do_qmmm_gauss, do_qmmm_swave)
148 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
H A Dqmmm_gaussian_init.F23 do_qmmm_swave
108 CASE (do_qmmm_gauss, do_qmmm_swave)
167 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
H A Dqmmm_per_elpot.F33 do_qmmm_swave
141 CASE (do_qmmm_gauss, do_qmmm_swave)
157 CASE (do_qmmm_gauss, do_qmmm_swave)
178 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
382 CASE (do_qmmm_gauss, do_qmmm_swave)
H A Dqs_ks_qmmm_methods.F19 do_qmmm_swave
122 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
H A Dqmmm_pw_grid.F13 do_qmmm_swave
68 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
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.F33 do_qmmm_swave
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.F30 do_qmmm_swave
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.F43 do_qmmm_link_pseudo, do_qmmm_pcharge, do_qmmm_swave
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.F39 do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave, do_qmmm_wall_none, &
109 … enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
H A Dinput_constants.F371 do_qmmm_swave = 3, & variable
H A Dqs_environment.F96 do_qmmm_swave, general_roks, kg_tnadd_embed_ri, rel_none, rel_trans_atom, &
287 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_elpot.F23 do_qmmm_swave
129 CASE (do_qmmm_gauss, do_qmmm_swave)
136 CASE (do_qmmm_gauss, do_qmmm_swave)
148 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
H A Dqmmm_gaussian_init.F23 do_qmmm_swave
108 CASE (do_qmmm_gauss, do_qmmm_swave)
167 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
H A Dqmmm_per_elpot.F33 do_qmmm_swave
141 CASE (do_qmmm_gauss, do_qmmm_swave)
157 CASE (do_qmmm_gauss, do_qmmm_swave)
178 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
382 CASE (do_qmmm_gauss, do_qmmm_swave)
H A Dqs_ks_qmmm_methods.F19 do_qmmm_swave
122 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
H A Dqmmm_pw_grid.F13 do_qmmm_swave
68 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
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.F33 do_qmmm_swave
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.F30 do_qmmm_swave
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.F43 do_qmmm_link_pseudo, do_qmmm_pcharge, do_qmmm_swave
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.F39 do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave, do_qmmm_wall_none, &
109 … enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
H A Dinput_constants.F371 do_qmmm_swave = 3, & variable
H A Dqs_environment.F99 do_qmmm_swave, general_roks, kg_tnadd_embed_ri, rel_none, rel_trans_atom, &
296 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN