Documentation for module rpa_ri_gpw

Rountines to calculate RI-RPA energy

source: rpa_ri_gpw.F
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public Subroutines/Functions:

...
SUBROUTINE
test_least_square_ft (nr, iw)
test the singular value decomposition for the computation of integration weights for the Fourier transform between time and frequency grid in cubic-scaling RPA

SUBROUTINErpa_ri_compute_en(qs_env, erpa, mp2_env, bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, para_env, para_env_sub, color_sub, ends_array, ends_b_virtual, ends_b_all, sizes_array, sizes_b_virtual, sizes_b_all, starts_array, starts_b_virtual, starts_b_all, starts_b_occ_bse, sizes_b_occ_bse, ends_b_occ_bse, starts_b_virt_bse, sizes_b_virt_bse, ends_b_virt_bse, mo_coeff, fm_matrix_l_ri_metric, eigenval, nmo, homo, dimen_ri, gw_corr_lev_occ, gw_corr_lev_virt, unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_mao, do_bse, matrix_s, mao_coeff_occ, mao_coeff_virt, mao_coeff_occ_a, mao_coeff_virt_a, mat_munu, mat_dm_occ_local, mat_dm_virt_local, mat_p_local, mat_p_global, mat_m, mat_3c_overl_int, mat_3c_overl_int_mao_for_occ, mat_3c_overl_int_mao_for_virt, eps_filter, bib_c_beta, homo_beta, eigenval_beta, ends_b_virtual_beta, sizes_b_virtual_beta, starts_b_virtual_beta, mo_coeff_beta, bib_c_gw_beta, gw_corr_lev_occ_beta, gw_corr_lev_virt_beta)

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Arguments:
POINTER
:: qs_env ...
REAL(dp)
:: erpa ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
REAL(dp),
ALLOCATABLE
:: bib_c(:,:,:) ...
REAL(dp),
ALLOCATABLE
:: bib_c_gw(:,:,:) ...
REAL(dp),
ALLOCATABLE
:: bib_c_bse_ij(:,:,:) ...
REAL(dp),
ALLOCATABLE
:: bib_c_bse_ab(:,:,:) ...
POINTER
:: para_env ...
POINTER
:: para_env_sub ...
INTEGER
:: color_sub ...
INTEGER,
ALLOCATABLE
:: ends_array(:) ...
INTEGER,
ALLOCATABLE
:: ends_b_virtual(:) ...
INTEGER,
ALLOCATABLE
:: ends_b_all(:) ...
INTEGER,
ALLOCATABLE
:: sizes_array(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_virtual(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_all(:) ...
INTEGER,
ALLOCATABLE
:: starts_array(:) ...
INTEGER,
ALLOCATABLE
:: starts_b_virtual(:) ...
INTEGER,
ALLOCATABLE
:: starts_b_all(:) ...
INTEGER,
ALLOCATABLE
:: starts_b_occ_bse(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_occ_bse(:) ...
INTEGER,
ALLOCATABLE
:: ends_b_occ_bse(:) ...
INTEGER,
ALLOCATABLE
:: starts_b_virt_bse(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_virt_bse(:) ...
INTEGER,
ALLOCATABLE
:: ends_b_virt_bse(:) ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff ...
TYPE(cp_fm_type),
POINTER
:: fm_matrix_l_ri_metric ...
REAL(dp)
:: eigenval(:) ...
INTEGER
:: nmo ...
INTEGER
:: homo ...
INTEGER
:: dimen_ri ...
INTEGER
:: gw_corr_lev_occ ...
INTEGER
:: gw_corr_lev_virt ...
INTEGER
:: unit_nr ...
LOGICAL
:: do_ri_sos_laplace_mp2 ...
LOGICAL
:: my_do_gw ...
LOGICAL
:: do_im_time ...
LOGICAL
:: do_mao ...
LOGICAL
:: do_bse ...
POINTER
:: matrix_s(:) ...
POINTER
:: mao_coeff_occ(:) ...
POINTER
:: mao_coeff_virt(:) ...
POINTER
:: mao_coeff_occ_a(:) ...
POINTER
:: mao_coeff_virt_a(:) ...
:: mat_munu ...
:: mat_dm_occ_local ...
:: mat_dm_virt_local ...
:: mat_p_local ...
:: mat_p_global ...
:: mat_m ...
POINTER
:: mat_3c_overl_int(:) ...
POINTER
:: mat_3c_overl_int_mao_for_occ(:) ...
POINTER
:: mat_3c_overl_int_mao_for_virt(:) ...
REAL(dp)
:: eps_filter ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: bib_c_beta(:,:,:) ...
INTEGER,
OPTIONAL
:: homo_beta ...
REAL(dp),
OPTIONAL
:: eigenval_beta(:) ...
INTEGER,
ALLOCATABLE, OPTIONAL
:: ends_b_virtual_beta(:) ...
INTEGER,
ALLOCATABLE, OPTIONAL
:: sizes_b_virtual_beta(:) ...
INTEGER,
ALLOCATABLE, OPTIONAL
:: starts_b_virtual_beta(:) ...
TYPE(cp_fm_type),
OPTIONAL, POINTER
:: mo_coeff_beta ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: bib_c_gw_beta(:,:,:) ...
INTEGER,
OPTIONAL
:: gw_corr_lev_occ_beta ...
INTEGER,
OPTIONAL
:: gw_corr_lev_virt_beta ...

SUBROUTINEtest_least_square_ft(nr, iw)

test the singular value decomposition for the computation of integration weights for the Fourier transform between time and frequency grid in cubic-scaling RPA

Arguments:
INTEGER,
INTENT(in)
:: nr ...
INTEGER,
INTENT(in)
:: iw ...