/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_se_energy.F | 113 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, &
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H A D | qmmm_tb_methods.F | 208 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 …]
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H A D | qmmm_gpw_energy.F | 112 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, &
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H A D | qmmm_se_forces.F | 101 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local 116 ks_qmmm_env=ks_qmmm_env_loc, &
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H A D | qmmm_gpw_forces.F | 127 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,&
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_se_energy.F | 113 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, &
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H A D | qmmm_tb_methods.F | 208 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 …]
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H A D | qmmm_gpw_energy.F | 112 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, &
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H A D | qmmm_se_forces.F | 101 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env_loc local 116 ks_qmmm_env=ks_qmmm_env_loc, &
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H A D | qmmm_gpw_forces.F | 127 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, &
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