Documentation for module mp2_ri_grad_util

Rountines for calculating RI-MP2 gradients

source: mp2_ri_grad_util.F
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public Subroutines/Functions:

complete the calculation of the Gamma matrices
...

SUBROUTINEcomplete_gamma(mp2_env, b_ia_q, dimen_ri, homo, virtual, para_env, para_env_sub, ngroup, my_group_l_size, my_group_l_start, my_group_l_end, my_b_size, my_b_virtual_start, ends_array, ends_b_virtual, sizes_array, sizes_b_virtual, starts_array, starts_b_virtual, sub_proc_map, alpha_case)

complete the calculation of the Gamma matrices

Arguments:
TYPE(mp2_type),
POINTER
:: mp2_env ...
REAL(dp),
ALLOCATABLE
:: b_ia_q(:,:,:) ...
INTEGER
:: dimen_ri ...
INTEGER
:: homo ...
INTEGER
:: virtual ...
POINTER
:: para_env ...
POINTER
:: para_env_sub ...
INTEGER
:: ngroup ...
INTEGER
:: my_group_l_size ...
INTEGER
:: my_group_l_start ...
INTEGER
:: my_group_l_end ...
INTEGER
:: my_b_size ...
INTEGER
:: my_b_virtual_start ...
INTEGER,
ALLOCATABLE
:: ends_array(:) ...
INTEGER,
ALLOCATABLE
:: ends_b_virtual(:) ...
INTEGER,
ALLOCATABLE
:: sizes_array(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_virtual(:) ...
INTEGER,
ALLOCATABLE
:: starts_array(:) ...
INTEGER,
ALLOCATABLE
:: starts_b_virtual(:) ...
INTEGER,
ALLOCATABLE
:: sub_proc_map(:) ...
LOGICAL
:: alpha_case ...

SUBROUTINEfm2array(mat2d, num_rows, num_cols, para_env, proc_map, my_rows, my_start_row, my_end_row, my_cols, my_start_col, my_end_col, sizes, group_grid_2_mepos, mepos_2_grid_group, ngroup_row, ngroup_col, fm_mat)

...

Arguments:
REAL(dp),
ALLOCATABLE
:: mat2d(:,:) ...
INTEGER
:: num_rows ...
INTEGER
:: num_cols ...
POINTER
:: para_env ...
INTEGER,
ALLOCATABLE
:: proc_map(:) ...
INTEGER
:: my_rows ...
INTEGER
:: my_start_row ...
INTEGER
:: my_end_row ...
INTEGER
:: my_cols ...
INTEGER
:: my_start_col ...
INTEGER
:: my_end_col ...
INTEGER,
ALLOCATABLE
:: sizes(:,:) ...
INTEGER,
ALLOCATABLE
:: group_grid_2_mepos(:,:) ...
INTEGER,
ALLOCATABLE
:: mepos_2_grid_group(:,:) ...
INTEGER
:: ngroup_row ...
INTEGER
:: ngroup_col ...
TYPE(cp_fm_type),
POINTER
:: fm_mat ...