Documentation for module mp2_types

Types needed for MP2 calculations

source: mp2_types.F
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Forwarded symbols:

mp2_method_direct
input_constants::mp2_method_direct
...
mp2_method_gpw
input_constants::mp2_method_gpw
...
mp2_method_laplace
input_constants::mp2_method_laplace
...
mp2_method_none
input_constants::mp2_method_none
...
mp2_ri_optimize_basis
input_constants::mp2_ri_optimize_basis
...
ri_mp2_laplace
input_constants::ri_mp2_laplace
...
ri_mp2_method_gpw
input_constants::ri_mp2_method_gpw
...
ri_rpa_method_gpw
input_constants::ri_rpa_method_gpw
...

public Types:

mp2_biel_type
...
integ_mat_buffer_type_2d
...
one_dim_int_array
...
two_dim_int_array
...
integ_mat_buffer_type
...
mp2_type
...
pair_list_type_mp2
...
two_dim_real_array
...

public Subroutines/Functions:

SUBROUTINE
mp2_env_create (mp2_env)
...
...

Module variables:

INTEGER
:: init_tshpsc_lmax = -1

public Types:

TYPE :: integ_mat_buffer_type

...


REAL(dp),
DIMENSION(:), POINTER :: msg ...
INTEGER,
DIMENSION(:), POINTER :: sizes ...
INTEGER,
DIMENSION(:,:), POINTER :: indx ...
INTEGER
:: proc ...
INTEGER
:: msg_req ...

TYPE :: integ_mat_buffer_type_2d

...


REAL(dp),
DIMENSION(:,:), POINTER :: msg ...
INTEGER
:: proc ...
INTEGER
:: msg_req ...

TYPE :: mp2_biel_type

...


INTEGER,
DIMENSION(:,:), ALLOCATABLE :: index_table ...

TYPE :: mp2_type

...


REAL(dp)
:: energy ...
LOGICAL
:: compute_reference ...
INTEGER
:: method ...
:: ri_laplace ...
:: direct_canonical ...
:: potential_parameter ...
:: mp2_gpw ...
:: ri_mp2 ...
:: ri_rpa ...
DIMENSION(:), ALLOCATABLE :: ri_rpa_im_time_util ...
DIMENSION(:,:), ALLOCATABLE :: ri_rpa_im_time_2d_util ...
:: ri_rpa_im_time ...
:: ri_g0w0 ...
:: ri_opt_param ...
TYPE(grad_util)
:: ri_grad ...
REAL(dp)
:: mp2_memory ...
REAL(dp)
:: scale_s ...
REAL(dp)
:: scale_t ...
INTEGER
:: mp2_num_proc ...
INTEGER
:: block_size_row ...
INTEGER
:: block_size_col ...
INTEGER
:: ri_metric ...
LOGICAL
:: calc_pq_cond_num ...
LOGICAL
:: hf_fail ...
LOGICAL
:: p_screen ...
LOGICAL
:: not_last_hfx ...
INTEGER
:: eri_method ...
POINTER :: eri_mme_param ...

TYPE :: one_dim_int_array

...


INTEGER,
DIMENSION(:), ALLOCATABLE :: array ...

TYPE :: pair_list_type_mp2

...


DIMENSION(:), ALLOCATABLE :: elements ...
INTEGER
:: n_element ...

TYPE :: two_dim_int_array

...


INTEGER,
DIMENSION(:,:), ALLOCATABLE :: array ...

TYPE :: two_dim_real_array

...


REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: array ...

SUBROUTINEmp2_env_create(mp2_env)

...

Arguments:
TYPE(mp2_type),
POINTER
:: mp2_env ...

SUBROUTINEmp2_env_release(mp2_env)

...

Arguments:
TYPE(mp2_type),
POINTER
:: mp2_env ...

private Parameters/Types:

private Types:

TYPE :: grad_util

...


REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: p_ij ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: p_ab ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: p_ij_beta ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: p_ab_beta ...
REAL(dp),
DIMENSION(:,:,:), ALLOCATABLE :: gamma_p_ia ...
REAL(dp),
DIMENSION(:,:,:), ALLOCATABLE :: gamma_p_ia_beta ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: pq_half ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: gamma_pq ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: gamma_pq_beta ...
DIMENSION(:), POINTER :: g_p_ia ...
DIMENSION(:), POINTER :: g_p_ia_beta ...
TYPE(dbcsr_type),
POINTER :: mo_coeff_o ...
TYPE(dbcsr_type),
POINTER :: mo_coeff_o_beta ...
TYPE(dbcsr_type),
POINTER :: mo_coeff_v ...
TYPE(dbcsr_type),
POINTER :: mo_coeff_v_beta ...
TYPE(cp_fm_type),
POINTER :: p_mo ...
TYPE(cp_fm_type),
POINTER :: p_mo_beta ...
TYPE(cp_fm_type),
POINTER :: w_mo ...
TYPE(cp_fm_type),
POINTER :: w_mo_beta ...
TYPE(cp_fm_type),
POINTER :: l_jb ...
TYPE(cp_fm_type),
POINTER :: l_jb_beta ...
REAL(dp)
:: cphf_eps_conv ...
INTEGER
:: cphf_max_num_iter ...
INTEGER
:: num_sing_ij ...
INTEGER
:: num_sing_ij_beta ...

TYPE :: mp2_direct_type

...


LOGICAL
:: big_send ...

TYPE :: mp2_gpw_type

...


REAL(dp)
:: eps_grid ...
REAL(dp)
:: eps_filter ...
REAL(dp)
:: eps_pgf_orb_s ...
INTEGER
:: print_level ...
REAL(dp)
:: cutoff ...
REAL(dp)
:: relative_cutoff ...
LOGICAL
:: do_mult_2c ...
LOGICAL
:: do_chol_subgrp ...
INTEGER
:: size_chol_from_input ...

TYPE :: mp2_laplace_type

...


INTEGER
:: n_quadrature ...
INTEGER
:: integ_group_size ...
LOGICAL
:: mo_sos ...
REAL(dp)
:: threshold ...

TYPE :: mp2_potential_type

...


INTEGER
:: potential_type ...
REAL(dp)
:: truncation_radius ...
:: filename ...

TYPE :: ri_basis_opt

...


REAL(dp)
:: di_rel ...
REAL(dp)
:: dri ...
REAL(dp)
:: eps_step ...
INTEGER
:: max_num_iter ...
INTEGER
:: basis_quality ...
INTEGER,
DIMENSION(:), ALLOCATABLE :: ri_nset_per_l ...

TYPE :: ri_g0w0_type

...


INTEGER
:: corr_mos_occ ...
INTEGER
:: corr_mos_virt ...
INTEGER
:: corr_mos_occ_beta ...
INTEGER
:: corr_mos_virt_beta ...
REAL(dp)
:: scaling ...
INTEGER
:: num_poles ...
REAL(dp)
:: omega_max_fit ...
REAL(dp)
:: stop_crit ...
INTEGER
:: max_iter_fit ...
LOGICAL
:: check_fit ...
INTEGER
:: crossing_search ...
REAL(dp)
:: fermi_level_offset ...
INTEGER
:: iter_ev_sc ...
REAL(dp)
:: eps_ev_sc_iter ...
LOGICAL
:: hf_like_ev_start ...
LOGICAL
:: print_gw_details ...
LOGICAL
:: do_ri_sigma_x ...
LOGICAL
:: remove_neg_virt_energies ...
INTEGER
:: ri_metric ...
LOGICAL
:: mix_exchange ...
LOGICAL
:: do_periodic ...
REAL(dp)
:: frac_exx ...
REAL(dp),
ALLOCATABLE, DIMENSION(:,:) :: vec_sigma_x_minus_vxc_gw ...
INTEGER
:: contour_def_start ...
INTEGER
:: contour_def_end ...
REAL(dp)
:: contour_def_offset ...
INTEGER,
DIMENSION(:), POINTER :: kp_grid ...
INTEGER
:: num_kp_grids ...
REAL(dp)
:: eps_kpoint ...
LOGICAL
:: do_mo_coeff_gamma ...
LOGICAL
:: do_average_deg_levels ...
REAL(dp)
:: eps_eigenval ...
LOGICAL
:: do_extra_kpoints ...
LOGICAL
:: do_aux_bas_gw ...
REAL(dp)
:: frac_aux_mos ...
INTEGER
:: num_omega_points ...

TYPE :: ri_mp2_type

...


INTEGER
:: block_size ...
REAL(dp)
:: eps_canonical ...
LOGICAL
:: free_hfx_buffer ...

TYPE :: ri_rpa_im_time_2d_util

...


INTEGER,
ALLOCATABLE, DIMENSION(:,:) :: offset_combi_block ...

TYPE :: ri_rpa_im_time_type

...


INTEGER
:: cut_memory ...
LOGICAL
:: memory_info ...
LOGICAL
:: do_mao ...
LOGICAL
:: opt_sc_dm_occ ...
LOGICAL
:: opt_sc_dm_virt ...
LOGICAL
:: do_lr ...
REAL(dp)
:: eps_filter_im_time ...
REAL(dp)
:: eps_grad_occ ...
REAL(dp)
:: eps_grad_virt ...
REAL(dp)
:: lr_fraction ...
INTEGER
:: group_size_p ...
INTEGER
:: group_size_3c ...
INTEGER
:: num_points_per_magnitude ...
INTEGER
:: max_iter_occ ...
INTEGER
:: max_iter_virt ...
INTEGER
:: group_size_q ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: sizes_array_cm ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: starts_array_cm ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: ends_array_cm ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: sizes_array_cm_mao_occ ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: starts_array_cm_mao_occ ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: ends_array_cm_mao_occ ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: sizes_array_cm_mao_virt ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: starts_array_cm_mao_virt ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: ends_array_cm_mao_virt ...
INTEGER,
DIMENSION(:), POINTER :: nmao_occ ...
INTEGER,
DIMENSION(:), POINTER :: nmao_virt ...
LOGICAL
:: do_gw_im_time ...

TYPE :: ri_rpa_im_time_util

...


INTEGER
:: color_sub_row ...
INTEGER
:: color_sub_col ...
INTEGER
:: color_sub_p ...
INTEGER
:: n_group_row ...
INTEGER
:: n_group_col ...
INTEGER
:: n_group_p ...
INTEGER
:: cut_ri ...
INTEGER
:: n_group_ri_orig ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: sizes_array_prim_row ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: starts_array_prim_row ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: ends_array_prim_row ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: sizes_array_prim_col ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: starts_array_prim_col ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: ends_array_prim_col ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: sizes_array_prim_fullrow ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: starts_array_prim_fullrow ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: ends_array_prim_fullrow ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: sizes_array_prim_fullcol ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: starts_array_prim_fullcol ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: ends_array_prim_fullcol ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: start_row_data_block ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: end_row_data_block ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: start_col_data_block ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: end_col_data_block ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: my_group_l_starts_im_time ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: my_group_l_ends_im_time ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: my_group_l_sizes_im_time ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: mepos_p_from_ri_row ...
INTEGER,
ALLOCATABLE, DIMENSION(:) :: row_blk_offset_ri ...

TYPE :: ri_rpa_type

...


INTEGER
:: rpa_num_quad_points ...
INTEGER
:: rpa_integ_group_size ...
INTEGER
:: mm_style ...
TYPE(hfx_type),
DIMENSION(:,:), POINTER :: x_data ...
LOGICAL
:: minimax_quad ...
LOGICAL
:: do_ri_g0w0 ...
LOGICAL
:: do_admm ...
LOGICAL
:: do_im_time ...
LOGICAL
:: do_ri_overlap ...
LOGICAL
:: do_ri_axk ...
TYPE(dbcsr_type),
POINTER :: mo_coeff_o ...
TYPE(dbcsr_type),
POINTER :: mo_coeff_v ...
REAL(dp)
:: ener_axk ...