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Searched refs:ks_qmmm_env_loc (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_se_energy.F113 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
142 ks_qmmm_env=ks_qmmm_env_loc, &
162 CALL dbcsr_allocate_matrix_set(ks_qmmm_env_loc%matrix_h, 1)
163 ALLOCATE (ks_qmmm_env_loc%matrix_h(1)%matrix)
165 CALL dbcsr_copy(ks_qmmm_env_loc%matrix_h(1)%matrix, matrix_s(1)%matrix, &
167 CALL dbcsr_set(ks_qmmm_env_loc%matrix_h(1)%matrix, 0.0_dp)
188 CALL dbcsr_get_block_p(matrix=ks_qmmm_env_loc%matrix_h(1)%matrix, &
237 CALL dbcsr_set(ks_qmmm_env_loc%matrix_h(1)%matrix, 0.0_dp)
243 … CALL cp_dbcsr_write_sparse_matrix(ks_qmmm_env_loc%matrix_h(1)%matrix, 4, 6, qs_env, para_env, &
H A Dqmmm_tb_methods.F208 matrix_h => ks_qmmm_env_loc%matrix_h
226 ks_qmmm_env_loc%matrix_h => matrix_h
227 ks_qmmm_env_loc%pc_ener = pc_ener
286 matrix_h => ks_qmmm_env_loc%matrix_h
292 ks_qmmm_env_loc%matrix_h => matrix_h
293 ks_qmmm_env_loc%pc_ener = 0.0_dp
544 matrix_h => ks_qmmm_env_loc%matrix_h
562 ks_qmmm_env_loc%matrix_h => matrix_h
563 ks_qmmm_env_loc%pc_ener = pc_ener
636 ks_qmmm_env=ks_qmmm_env_loc, &
[all …]
H A Dqmmm_gpw_energy.F112 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
119 NULLIFY (ks_qmmm_env_loc, pw_pools, pw_env, input_section, dft_control)
124 ks_qmmm_env=ks_qmmm_env_loc, &
138 CALL pw_zero(ks_qmmm_env_loc%v_qmmm_rspace%pw)
187 v_qmmm=ks_qmmm_env_loc%v_qmmm_rspace, &
192 cube_info=ks_qmmm_env_loc%cube_info, &
211 CALL cp_pw_to_cube(ks_qmmm_env_loc%v_qmmm_rspace%pw, iw2, &
H A Dqmmm_se_forces.F101 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
116 ks_qmmm_env=ks_qmmm_env_loc, &
H A Dqmmm_gpw_forces.F127 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
136 NULLIFY(dft_control, ks_qmmm_env_loc, rho, pw_env, rho_tot_r, energy, Forces,&
151 ks_qmmm_env_loc => qs_env%ks_qmmm_env
217 energy%qmmm_nu = pw_integral_ab ( rho_tot_r, ks_qmmm_env_loc%v_qmmm_rspace%pw)
236 energy%qmmm_nu = pw_integral_ab ( rho_tot_r, ks_qmmm_env_loc%v_qmmm_rspace%pw)
262 cube_info=ks_qmmm_env_loc%cube_info,&
1394 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
1411 ks_qmmm_env_loc => qs_env%ks_qmmm_env
1433 cube_info=ks_qmmm_env_loc%cube_info,&
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_se_energy.F113 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
142 ks_qmmm_env=ks_qmmm_env_loc, &
162 CALL dbcsr_allocate_matrix_set(ks_qmmm_env_loc%matrix_h, 1)
163 ALLOCATE (ks_qmmm_env_loc%matrix_h(1)%matrix)
165 CALL dbcsr_copy(ks_qmmm_env_loc%matrix_h(1)%matrix, matrix_s(1)%matrix, &
167 CALL dbcsr_set(ks_qmmm_env_loc%matrix_h(1)%matrix, 0.0_dp)
188 CALL dbcsr_get_block_p(matrix=ks_qmmm_env_loc%matrix_h(1)%matrix, &
237 CALL dbcsr_set(ks_qmmm_env_loc%matrix_h(1)%matrix, 0.0_dp)
243 … CALL cp_dbcsr_write_sparse_matrix(ks_qmmm_env_loc%matrix_h(1)%matrix, 4, 6, qs_env, para_env, &
H A Dqmmm_tb_methods.F208 matrix_h => ks_qmmm_env_loc%matrix_h
226 ks_qmmm_env_loc%matrix_h => matrix_h
227 ks_qmmm_env_loc%pc_ener = pc_ener
286 matrix_h => ks_qmmm_env_loc%matrix_h
292 ks_qmmm_env_loc%matrix_h => matrix_h
293 ks_qmmm_env_loc%pc_ener = 0.0_dp
544 matrix_h => ks_qmmm_env_loc%matrix_h
562 ks_qmmm_env_loc%matrix_h => matrix_h
563 ks_qmmm_env_loc%pc_ener = pc_ener
636 ks_qmmm_env=ks_qmmm_env_loc, &
[all …]
H A Dqmmm_gpw_energy.F112 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
119 NULLIFY (ks_qmmm_env_loc, pw_pools, pw_env, input_section, dft_control)
124 ks_qmmm_env=ks_qmmm_env_loc, &
138 CALL pw_zero(ks_qmmm_env_loc%v_qmmm_rspace%pw)
187 v_qmmm=ks_qmmm_env_loc%v_qmmm_rspace, &
192 cube_info=ks_qmmm_env_loc%cube_info, &
211 CALL cp_pw_to_cube(ks_qmmm_env_loc%v_qmmm_rspace%pw, iw2, &
H A Dqmmm_se_forces.F101 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
116 ks_qmmm_env=ks_qmmm_env_loc, &
H A Dqmmm_gpw_forces.F127 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
136 NULLIFY (dft_control, ks_qmmm_env_loc, rho, pw_env, rho_tot_r, energy, Forces, &
151 ks_qmmm_env_loc => qs_env%ks_qmmm_env
217 energy%qmmm_nu = pw_integral_ab(rho_tot_r, ks_qmmm_env_loc%v_qmmm_rspace%pw)
236 energy%qmmm_nu = pw_integral_ab(rho_tot_r, ks_qmmm_env_loc%v_qmmm_rspace%pw)
262 cube_info=ks_qmmm_env_loc%cube_info, &
1393 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local
1410 ks_qmmm_env_loc => qs_env%ks_qmmm_env
1432 cube_info=ks_qmmm_env_loc%cube_info, &