Documentation for module mp2_ri_gpw

Rountines to calculate RI-GPW-MP2 energy using pw

source: mp2_ri_gpw.F
Loading...

public Subroutines/Functions:

...
with ri mp2 gpw

SUBROUTINEmp2_ri_gpw_compute_en(emp2, emp2_cou, emp2_ex, bib_c, mp2_env, para_env, para_env_sub, color_sub, ends_array, ends_b_virtual, sizes_array, sizes_b_virtual, starts_array, starts_b_virtual, eigenval, nmo, homo, dimen_ri, unit_nr, calc_forces, calc_ex, open_shell_ss, bib_c_beta, homo_beta, eigenval_beta, ends_b_virtual_beta, sizes_b_virtual_beta, starts_b_virtual_beta)

...

Arguments:
REAL(dp)
:: emp2 ...
REAL(dp)
:: emp2_cou ...
REAL(dp)
:: emp2_ex ...
REAL(dp),
ALLOCATABLE
:: bib_c(:,:,:) ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
POINTER
:: para_env ...
POINTER
:: para_env_sub ...
INTEGER
:: color_sub ...
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(:) ...
REAL(dp)
:: eigenval(:) ...
INTEGER
:: nmo ...
INTEGER
:: homo ...
INTEGER
:: dimen_ri ...
INTEGER
:: unit_nr ...
LOGICAL,
INTENT(in)
:: calc_forces ...
LOGICAL
:: calc_ex ...
LOGICAL,
OPTIONAL
:: open_shell_ss ...
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(:) ...

SUBROUTINEmp2_ri_gpw_compute_in(bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, ends_array, ends_b_virtual, sizes_array, sizes_b_virtual, starts_array, starts_b_virtual, dimen_ri, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, fm_matrix_l_ri_metric, nmo, homo, rho_r, rho_g, pot_g, mat_munu, mat_munu_mao_occ_virt, mat_munu_mao_virt_occ, sab_orb_sub, sab_orb_all, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, eps_filter, unit_nr, mp2_memory, calc_pq_cond_num, calc_forces, blacs_env_sub, my_do_gw, do_bse, starts_b_all, sizes_b_all, ends_b_all, gw_corr_lev_occ, gw_corr_lev_virt, do_im_time, do_mao, mat_3c_overl_int, mat_3c_overl_int_mao_for_occ, mat_3c_overl_int_mao_for_virt, mao_coeff_occ, mao_coeff_virt, ri_metric, ri_metric_gw, ends_b_occ_bse, sizes_b_occ_bse, starts_b_occ_bse, ends_b_virt_bse, sizes_b_virt_bse, starts_b_virt_bse, bib_c_beta, bib_c_gw_beta, ends_b_virtual_beta, sizes_b_virtual_beta, starts_b_virtual_beta, homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, mo_coeff_all_beta, mo_coeff_gw_beta)

with ri mp2 gpw

Arguments:
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(:,:,:) ...
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
:: dimen_ri ...
POINTER
:: qs_env ...
POINTER
:: para_env ...
POINTER
:: para_env_sub ...
INTEGER
:: color_sub ...
POINTER
:: dft_control ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: particle_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff ...
TYPE(cp_fm_type),
POINTER
:: fm_matrix_l_ri_metric ...
INTEGER
:: nmo ...
INTEGER
:: homo ...
TYPE(pw_p_type)
:: rho_r ...
TYPE(pw_p_type)
:: rho_g ...
TYPE(pw_p_type)
:: pot_g ...
:: mat_munu ...
:: mat_munu_mao_occ_virt ...
:: mat_munu_mao_virt_occ ...
POINTER
:: sab_orb_sub(:) ...
POINTER
:: sab_orb_all(:) ...
POINTER
:: pw_env_sub ...
POINTER
:: poisson_env ...
POINTER
:: auxbas_pw_pool ...
POINTER
:: task_list_sub ...
TYPE(dbcsr_type),
POINTER
:: mo_coeff_o ...
TYPE(dbcsr_type),
POINTER
:: mo_coeff_v ...
TYPE(dbcsr_type),
POINTER
:: mo_coeff_all ...
TYPE(dbcsr_type),
POINTER
:: mo_coeff_gw ...
REAL(dp)
:: eps_filter ...
INTEGER
:: unit_nr ...
REAL(dp)
:: mp2_memory ...
LOGICAL
:: calc_pq_cond_num ...
LOGICAL
:: calc_forces ...
POINTER
:: blacs_env_sub ...
LOGICAL
:: my_do_gw ...
LOGICAL
:: do_bse ...
INTEGER,
ALLOCATABLE
:: starts_b_all(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_all(:) ...
INTEGER,
ALLOCATABLE
:: ends_b_all(:) ...
INTEGER
:: gw_corr_lev_occ ...
INTEGER
:: gw_corr_lev_virt ...
LOGICAL
:: do_im_time ...
LOGICAL
:: do_mao ...
POINTER
:: mat_3c_overl_int(:) ...
POINTER
:: mat_3c_overl_int_mao_for_occ(:) ...
POINTER
:: mat_3c_overl_int_mao_for_virt(:) ...
POINTER
:: mao_coeff_occ(:) ...
POINTER
:: mao_coeff_virt(:) ...
INTEGER
:: ri_metric ...
INTEGER
:: ri_metric_gw ...
INTEGER,
ALLOCATABLE
:: ends_b_occ_bse(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_occ_bse(:) ...
INTEGER,
ALLOCATABLE
:: starts_b_occ_bse(:) ...
INTEGER,
ALLOCATABLE
:: ends_b_virt_bse(:) ...
INTEGER,
ALLOCATABLE
:: sizes_b_virt_bse(:) ...
INTEGER,
ALLOCATABLE
:: starts_b_virt_bse(:) ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: bib_c_beta(:,:,:) ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: bib_c_gw_beta(:,:,:) ...
INTEGER,
ALLOCATABLE, OPTIONAL
:: ends_b_virtual_beta(:) ...
INTEGER,
ALLOCATABLE, OPTIONAL
:: sizes_b_virtual_beta(:) ...
INTEGER,
ALLOCATABLE, OPTIONAL
:: starts_b_virtual_beta(:) ...
INTEGER,
OPTIONAL
:: homo_beta ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: mo_coeff_o_beta ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: mo_coeff_v_beta ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: mo_coeff_all_beta ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: mo_coeff_gw_beta ...