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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_setup.F56 SUBROUTINE read_mp2_section(input, mp2_env) argument
58 TYPE(mp2_type), INTENT(INOUT) :: mp2_env local
H A Dmp2_types.F308 SUBROUTINE mp2_env_release(mp2_env) argument
309 TYPE(mp2_type), POINTER :: mp2_env local
338 SUBROUTINE mp2_env_create(mp2_env) argument
339 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_gpw.F149 SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, & argument
153 TYPE(mp2_type), POINTER :: mp2_env local
863 TYPE(mp2_type), POINTER :: mp2_env local
1073 SUBROUTINE build_mo_coeff_v_o_all(mp2_env, para_env_sub, mo_coeff_to_build, Cread, & argument
1076 TYPE(mp2_type), POINTER :: mp2_env local
1194 TYPE(mp2_type), POINTER :: mp2_env local
1507 TYPE(mp2_type), POINTER :: mp2_env local
1591 TYPE(mp2_type), POINTER :: mp2_env local
2140 TYPE(mp2_type), POINTER :: mp2_env local
2557 mao_coeff_virt, mao_coeff_occ_A, mao_coeff_virt_A, mp2_env) argument
[all …]
H A Dmp2_ri_gpw.F79 TYPE(mp2_type), POINTER :: mp2_env local
1039 TYPE(mp2_type), POINTER :: mp2_env local
1388 SUBROUTINE mp2_ri_get_sizes(mp2_env, para_env, para_env_sub, gd_array, gd_B_virtual, & argument
1397 TYPE(mp2_type), POINTER :: mp2_env local
1549 SUBROUTINE mp2_update_P_gamma(mp2_env, para_env_sub, gd_B_virtual, & argument
1555 TYPE(mp2_type), POINTER :: mp2_env local
1936 SUBROUTINE mp2_redistribute_gamma(mp2_env, ij_index, my_B_size, & argument
1943 TYPE(mp2_type), POINTER :: mp2_env local
2357 SUBROUTINE quasi_degenerate_P_ij(mp2_env, Eigenval, homo, virtual, open_shell, & argument
2366 TYPE(mp2_type), POINTER :: mp2_env local
[all …]
H A Dmp2_ri_libint.F101 SUBROUTINE libint_ri_mp2(dimen, RI_dimen, occupied, natom, mp2_biel, mp2_env, C, & argument
108 TYPE(mp2_type), POINTER :: mp2_env local
413 SUBROUTINE calc_lai_libint(mp2_env, qs_env, para_env, & argument
418 TYPE(mp2_type), POINTER :: mp2_env local
998 …SUBROUTINE prepare_integral_calc(cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_… argument
1008 TYPE(mp2_type), INTENT(IN), POINTER :: mp2_env local
1202 SUBROUTINE get_potential_parameters(mp2_env, l_max, para_env, mp2_potential_parameter) argument
1204 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2.F191 TYPE(mp2_type), POINTER :: mp2_env local
856 …SUBROUTINE mp2_direct_energy(dimen, occ_i, occ_j, mp2_biel, mp2_env, C_i, Auto_i, Emp2, Emp2_Cou, … argument
861 TYPE(mp2_type), POINTER :: mp2_env local
1262 SUBROUTINE compute_vec_Sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex, t3, unit_nr) argument
1264 TYPE(mp2_type), POINTER :: mp2_env local
1767 … vec_Sigma_x_minus_vxc_gw_im, para_env, nmo, mp2_env) argument
1776 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_optimize_ri_basis.F95 mp2_biel, mp2_env, C, Auto, kind_of, & argument
102 TYPE(mp2_type), POINTER :: mp2_env local
592 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument
608 TYPE(mp2_type), POINTER :: mp2_env local
726 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument
739 TYPE(mp2_type), POINTER :: mp2_env local
1179 SUBROUTINE generate_RI_init_basis(qs_env, mp2_env, nkind, max_rel_dev_output, basis_was_assoc) argument
1181 TYPE(mp2_type), POINTER :: mp2_env local
H A Drpa_axk.F99 local_size_source_axk, mp2_env, mat_munu, unit_nr, e_axk_corr) argument
115 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_cphf.F129 SUBROUTINE solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, & argument
133 TYPE(mp2_type), POINTER :: mp2_env local
1345 SUBROUTINE solve_z_vector_eq_low(qs_env, mp2_env, para_env, homo, virtual, dimen, unit_nr, & argument
1353 TYPE(mp2_type), POINTER :: mp2_env local
H A Dqs_environment_types.F296 TYPE(mp2_type), POINTER :: mp2_env component
492 …SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_ce…
633 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local
1050 … do_transport, transport_env, lri_env, lri_density, dispersion_env, gcp_env, mp2_env, kg_env, & argument
1113 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local
H A Drpa_rse.F89 SUBROUTINE rse_energy(qs_env, mp2_env, para_env, dft_control, & argument
93 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_ri_grad.F136 SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, & argument
141 TYPE(mp2_type), POINTER :: mp2_env local
1198 SUBROUTINE create_W_P(qs_env, mp2_env, mo_coeff, homo, virtual, dimen, para_env, para_env_sub, & argument
1201 TYPE(mp2_type), POINTER :: mp2_env local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_setup.F50 SUBROUTINE read_mp2_section(input, mp2_env) argument
52 TYPE(mp2_type), INTENT(INOUT) :: mp2_env local
H A Dmp2_types.F262 SUBROUTINE mp2_env_release(mp2_env) argument
263 TYPE(mp2_type), POINTER :: mp2_env local
292 SUBROUTINE mp2_env_create(mp2_env) argument
293 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_gpw.F132 SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, & argument
136 TYPE(mp2_type), POINTER :: mp2_env local
761 …SUBROUTINE replicate_mat_to_subgroup(mp2_env, para_env, para_env_sub, mo_coeff, dimen, homo, mat_m… argument
764 TYPE(mp2_type), POINTER :: mp2_env local
974 SUBROUTINE build_mo_coeff_v_o_all(mp2_env, para_env_sub, mo_coeff_to_build, Cread, & argument
977 TYPE(mp2_type), POINTER :: mp2_env local
1086 … SUBROUTINE create_mat_munu(mat_munu, qs_env, mp2_env, dft_control, atomic_kind_set, qs_kind_set, & argument
1093 TYPE(mp2_type), POINTER :: mp2_env local
1319 …SUBROUTINE create_matrix_P(mat_P_global, qs_env, mp2_env, para_env, dft_control, atomic_kind_set, & argument
1324 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_ri_gpw.F79 TYPE(mp2_type), POINTER :: mp2_env local
1039 TYPE(mp2_type), POINTER :: mp2_env local
1388 SUBROUTINE mp2_ri_get_sizes(mp2_env, para_env, para_env_sub, gd_array, gd_B_virtual, & argument
1397 TYPE(mp2_type), POINTER :: mp2_env local
1549 SUBROUTINE mp2_update_P_gamma(mp2_env, para_env_sub, gd_B_virtual, & argument
1555 TYPE(mp2_type), POINTER :: mp2_env local
1936 SUBROUTINE mp2_redistribute_gamma(mp2_env, ij_index, my_B_size, & argument
1943 TYPE(mp2_type), POINTER :: mp2_env local
2357 SUBROUTINE quasi_degenerate_P_ij(mp2_env, Eigenval, homo, virtual, open_shell, & argument
2366 TYPE(mp2_type), POINTER :: mp2_env local
[all …]
H A Dmp2_ri_libint.F101 SUBROUTINE libint_ri_mp2(dimen, RI_dimen, occupied, natom, mp2_biel, mp2_env, C, & argument
108 TYPE(mp2_type), POINTER :: mp2_env local
413 SUBROUTINE calc_lai_libint(mp2_env, qs_env, para_env, & argument
418 TYPE(mp2_type), POINTER :: mp2_env local
998 …SUBROUTINE prepare_integral_calc(cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_… argument
1008 TYPE(mp2_type), INTENT(IN), POINTER :: mp2_env local
1202 SUBROUTINE get_potential_parameters(mp2_env, l_max, para_env, mp2_potential_parameter) argument
1204 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2.F187 TYPE(mp2_type), POINTER :: mp2_env local
855 …SUBROUTINE mp2_direct_energy(dimen, occ_i, occ_j, mp2_biel, mp2_env, C_i, Auto_i, Emp2, Emp2_Cou, … argument
860 TYPE(mp2_type), POINTER :: mp2_env local
1263 SUBROUTINE compute_vec_Sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex, t3, unit_nr) argument
1265 TYPE(mp2_type), POINTER :: mp2_env local
1768 … vec_Sigma_x_minus_vxc_gw_im, para_env, nmo, mp2_env) argument
1777 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_optimize_ri_basis.F95 mp2_biel, mp2_env, C, Auto, kind_of, & argument
102 TYPE(mp2_type), POINTER :: mp2_env local
592 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument
608 TYPE(mp2_type), POINTER :: mp2_env local
726 kind_of, index_table_RI, mp2_biel, mp2_env, Auto, C, & argument
739 TYPE(mp2_type), POINTER :: mp2_env local
1179 SUBROUTINE generate_RI_init_basis(qs_env, mp2_env, nkind, max_rel_dev_output, basis_was_assoc) argument
1181 TYPE(mp2_type), POINTER :: mp2_env local
H A Drpa_axk.F99 local_size_source_axk, mp2_env, mat_munu, unit_nr, e_axk_corr) argument
115 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_cphf.F129 SUBROUTINE solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, & argument
133 TYPE(mp2_type), POINTER :: mp2_env local
1345 SUBROUTINE solve_z_vector_eq_low(qs_env, mp2_env, para_env, homo, virtual, dimen, unit_nr, & argument
1353 TYPE(mp2_type), POINTER :: mp2_env local
H A Dqs_environment_types.F302 TYPE(mp2_type), POINTER :: mp2_env component
504 …SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_ce…
647 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local
1081 gcp_env, mp2_env, kg_env, force, & argument
1145 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env local
H A Drpa_rse.F89 SUBROUTINE rse_energy(qs_env, mp2_env, para_env, dft_control, & argument
93 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_ri_grad.F137 SUBROUTINE calc_ri_mp2_nonsep(qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, & argument
142 TYPE(mp2_type), POINTER :: mp2_env local
1205 SUBROUTINE create_W_P(qs_env, mp2_env, mo_coeff, homo, virtual, dimen, para_env, para_env_sub, & argument
1208 TYPE(mp2_type), POINTER :: mp2_env local
H A Dmp2_ri_grad_util.F84 …SUBROUTINE complete_gamma(mp2_env, B_ia_Q, dimen_RI, homo, virtual, para_env, para_env_sub, ngroup… argument
89 TYPE(mp2_type), POINTER :: mp2_env local
1196 gd_ia, mp2_env, alpha_case) argument
1203 TYPE(mp2_type), POINTER :: mp2_env local

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