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Remove unused variables in RPA
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@alazzaro
Frederick Stein authored and alazzaro committed May 21, 2019
1 parent 002a354 commit ad060a9
Showing 1 changed file with 60 additions and 84 deletions.
144 changes: 60 additions & 84 deletions src/rpa_ri_gpw.F
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Expand Up @@ -285,9 +285,8 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: BIb_C_2D, BIb_C_2D_beta, &
BIb_C_2D_bse_ab, BIb_C_2D_bse_ij, &
BIb_C_2D_gw, BIb_C_2D_gw_beta
TYPE(cp_fm_type), POINTER :: fm_mat_dummy_1, fm_mat_dummy_2, fm_mat_dummy_3, fm_mat_dummy_4, &
fm_mat_Q, fm_mat_Q_beta, fm_mat_Q_gemm, fm_mat_Q_gemm_beta, fm_mat_R_gw, &
fm_mat_R_gw_beta, fm_mat_R_gw_gemm, fm_mat_R_gw_gemm_beta, fm_mat_S, fm_mat_S_ab_bse, &
TYPE(cp_fm_type), POINTER :: fm_mat_Q, fm_mat_Q_beta, fm_mat_Q_gemm, fm_mat_Q_gemm_beta, fm_mat_R_gw, &
fm_mat_R_gw_gemm, fm_mat_S, fm_mat_S_ab_bse, &
fm_mat_S_beta, fm_mat_S_gw, fm_mat_S_gw_beta, fm_mat_S_ij_bse, fm_mo_coeff_occ, &
fm_mo_coeff_occ_beta, fm_mo_coeff_virt, fm_mo_coeff_virt_beta, fm_scaled_dm_occ_tau, &
fm_scaled_dm_virt_tau
Expand Down Expand Up @@ -620,9 +619,9 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
my_ia_size, my_ia_start, my_ia_end, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, &
nrow_block_mat, ncol_block_mat, &
do_im_time=do_im_time, fm_scaled_dm_occ_tau=fm_scaled_dm_occ_tau, &
para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
do_im_time=do_im_time, fm_mat_Q_gemm=fm_mat_Q_gemm, fm_mat_Q=fm_mat_Q, &
fm_scaled_dm_occ_tau=fm_scaled_dm_occ_tau, &
fm_scaled_dm_virt_tau=fm_scaled_dm_virt_tau, mo_coeff=mo_coeff, &
fm_mo_coeff_occ=fm_mo_coeff_occ, fm_mo_coeff_virt=fm_mo_coeff_virt, &
nmo=nmo, homo=homo, do_mao=do_mao, mao_coeff_occ_A=mao_coeff_occ_A, &
Expand All @@ -633,9 +632,9 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
my_ia_size, my_ia_start, my_ia_end, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, &
nrow_block_mat, ncol_block_mat, &
do_im_time=do_im_time, fm_scaled_dm_occ_tau=fm_scaled_dm_occ_tau, &
para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
do_im_time=do_im_time, fm_mat_Q_gemm=fm_mat_Q_gemm, fm_mat_Q=fm_mat_Q, &
fm_scaled_dm_occ_tau=fm_scaled_dm_occ_tau, &
fm_scaled_dm_virt_tau=fm_scaled_dm_virt_tau, mo_coeff=mo_coeff, &
fm_mo_coeff_occ=fm_mo_coeff_occ, fm_mo_coeff_virt=fm_mo_coeff_virt, &
nmo=nmo, homo=homo, do_mao=do_mao, mao_coeff_occ_A=mao_coeff_occ_A, &
Expand All @@ -659,9 +658,9 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
my_ia_size_beta, my_ia_start_beta, my_ia_end_beta, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S_beta, fm_mat_Q_gemm_beta, fm_mat_Q_beta, &
nrow_block_mat, ncol_block_mat, &
.TRUE., fm_mat_Q%matrix_struct%context)
para_env_RPA, fm_mat_S_beta, nrow_block_mat, ncol_block_mat, &
.TRUE., fm_mat_Q%matrix_struct%context, &
fm_mat_Q_gemm=fm_mat_Q_gemm_beta, fm_mat_Q=fm_mat_Q_beta)

END IF

Expand All @@ -675,21 +674,17 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
my_nm_gw_size, my_nm_gw_start, my_nm_gw_end, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S_gw, fm_mat_R_gw_gemm, fm_mat_R_gw, &
nrow_block_mat, ncol_block_mat, &
.TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)

! for GW, we don't need fm_mat_R_gw_gemm (in contrast to RPA)
CALL cp_fm_release(fm_mat_R_gw_gemm)
para_env_RPA, fm_mat_S_gw, nrow_block_mat, ncol_block_mat, &
.TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context, &
fm_mat_Q=fm_mat_R_gw)

IF (my_open_shell) THEN
CALL create_integ_mat(BIb_C_2D_gw_beta, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
dimen_RI, dimen_nm_gw, dimen_ia, color_rpa_group, &
mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
my_nm_gw_size, my_nm_gw_start, my_nm_gw_end, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S_gw_beta, fm_mat_R_gw_gemm_beta, fm_mat_R_gw_beta, &
nrow_block_mat, ncol_block_mat, &
para_env_RPA, fm_mat_S_gw_beta, nrow_block_mat, ncol_block_mat, &
.TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context, &
do_gw_open_shell=.TRUE.)

Expand All @@ -705,25 +700,18 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
my_ij_comb_bse_size, my_ij_comb_bse_start, my_ij_comb_bse_end, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S_ij_bse, fm_mat_dummy_1, fm_mat_dummy_2, &
nrow_block_mat, ncol_block_mat, &
para_env_RPA, fm_mat_S_ij_bse, nrow_block_mat, ncol_block_mat, &
.TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)

CALL cp_fm_release(fm_mat_dummy_1)
CALL cp_fm_release(fm_mat_dummy_2)
CALL create_integ_mat(BIb_C_2D_bse_ab, para_env, para_env_sub, color_sub, ngroup, integ_group_size, &
dimen_RI, dimen_virt_square, dimen_ia, color_rpa_group, &
mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
my_ab_comb_bse_size, my_ab_comb_bse_start, my_ab_comb_bse_end, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S_ab_bse, fm_mat_dummy_3, fm_mat_dummy_4, &
para_env_RPA, fm_mat_S_ab_bse, &
nrow_block_mat, ncol_block_mat, &
.TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)

CALL cp_fm_release(fm_mat_dummy_3)
CALL cp_fm_release(fm_mat_dummy_4)
END IF

IF (my_open_shell) THEN
Expand Down Expand Up @@ -878,31 +866,17 @@ SUBROUTINE calculate_BIb_C_2D(BIb_C_2D, BIb_C, para_env_sub, dimen_ia, homo, vir
routineP = moduleN//':'//routineN
INTEGER, PARAMETER :: occ_chunk = 128

INTEGER :: ia_global, iiB, iproc, itmp(2), jjB, my_B_size, my_B_virtual_start, occ_high, &
INTEGER :: ia_global, iiB, itmp(2), jjB, my_B_size, my_B_virtual_start, occ_high, &
occ_low, proc_receive, proc_send, proc_shift, rec_B_size, rec_B_virtual_end, &
rec_B_virtual_start
INTEGER, ALLOCATABLE, DIMENSION(:) :: ends_ia, sizes_ia, starts_ia
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: BIb_C_rec

dimen_ia = homo*virtual

ALLOCATE (sizes_ia(0:para_env_sub%num_pe-1))
sizes_ia = 0
ALLOCATE (starts_ia(0:para_env_sub%num_pe-1))
starts_ia = 0
ALLOCATE (ends_ia(0:para_env_sub%num_pe-1))
ends_ia = 0
DO iproc = 0, para_env_sub%num_pe-1
itmp = get_limit(dimen_ia, para_env_sub%num_pe, iproc)
starts_ia(iproc) = itmp(1)
ends_ia(iproc) = itmp(2)
sizes_ia(iproc) = itmp(2)-itmp(1)+1
END DO
my_ia_start = starts_ia(para_env_sub%mepos)
my_ia_end = ends_ia(para_env_sub%mepos)
my_ia_size = sizes_ia(para_env_sub%mepos)
itmp = get_limit(dimen_ia, para_env_sub%num_pe, para_env_sub%mepos)
my_ia_start = itmp(1)
my_ia_end = itmp(2)
my_ia_size = my_ia_end-my_ia_start+1

my_B_size = sizes_B_virtual(para_env_sub%mepos)
my_B_virtual_start = starts_B_virtual(para_env_sub%mepos)
Expand Down Expand Up @@ -955,8 +929,7 @@ SUBROUTINE calculate_BIb_C_2D(BIb_C_2D, BIb_C, para_env_sub, dimen_ia, homo, vir

DEALLOCATE (BIb_C_rec)
END DO
DEALLOCATE (starts_ia, ends_ia, sizes_ia)

END SUBROUTINE calculate_BIb_C_2D

! **************************************************************************************************
Expand Down Expand Up @@ -1009,13 +982,12 @@ SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup,
ext_row_block_size, ext_col_block_size, unit_nr, &
my_ia_size, my_ia_start, my_ia_end, &
my_group_L_size, my_group_L_start, my_group_L_end, &
para_env_RPA, fm_mat_S, fm_mat_Q_gemm, fm_mat_Q, &
nrow_block_mat, ncol_block_mat, beta_case, &
blacs_env_ext, blacs_env_ext_S, do_gw_open_shell, &
do_im_time, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, mo_coeff, &
fm_mo_coeff_occ, fm_mo_coeff_virt, nmo, homo, &
do_mao, mao_coeff_occ_A, mao_coeff_virt_A, &
matrix_s, fm_mat_Q_beta)
para_env_RPA, fm_mat_S, nrow_block_mat, ncol_block_mat, &
beta_case, blacs_env_ext, blacs_env_ext_S, do_gw_open_shell, &
do_im_time, fm_mat_Q_gemm, fm_mat_Q, fm_scaled_dm_occ_tau, &
fm_scaled_dm_virt_tau, mo_coeff, fm_mo_coeff_occ, &
fm_mo_coeff_virt, nmo, homo, do_mao, mao_coeff_occ_A, &
mao_coeff_virt_A, matrix_s, fm_mat_Q_beta)

REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
INTENT(INOUT) :: BIb_C_2D
Expand All @@ -1025,12 +997,12 @@ SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup,
unit_nr, my_ia_size, my_ia_start, my_ia_end, my_group_L_size, my_group_L_start, &
my_group_L_end
TYPE(cp_para_env_type), POINTER :: para_env_RPA
TYPE(cp_fm_type), POINTER :: fm_mat_S, fm_mat_Q_gemm, fm_mat_Q
TYPE(cp_fm_type), POINTER :: fm_mat_S
INTEGER, INTENT(INOUT) :: nrow_block_mat, ncol_block_mat
LOGICAL, INTENT(IN), OPTIONAL :: beta_case
TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext, blacs_env_ext_S
LOGICAL, INTENT(IN), OPTIONAL :: do_gw_open_shell, do_im_time
TYPE(cp_fm_type), OPTIONAL, POINTER :: fm_scaled_dm_occ_tau, &
TYPE(cp_fm_type), OPTIONAL, POINTER :: fm_mat_Q_gemm, fm_mat_Q, fm_scaled_dm_occ_tau, &
fm_scaled_dm_virt_tau, mo_coeff, &
fm_mo_coeff_occ, fm_mo_coeff_virt
INTEGER, INTENT(IN), OPTIONAL :: nmo, homo
Expand Down Expand Up @@ -1677,36 +1649,40 @@ SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup,
IF (.NOT. my_gw_open_shell) THEN
IF (.NOT. my_do_im_time) THEN
! create the Q matrix dimen_RIxdimen_RI where the result of the mat-mat-mult will be stored
NULLIFY (fm_mat_Q_gemm)
NULLIFY (fm_struct)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_RI, &
ncol_global=dimen_RI, para_env=para_env_RPA, &
nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.TRUE.)
CALL cp_fm_create(fm_mat_Q_gemm, fm_struct, name="fm_mat_Q_gemm")
CALL cp_fm_struct_release(fm_struct)

CALL cp_fm_set_all(matrix=fm_mat_Q_gemm, alpha=0.0_dp)
IF (PRESENT(fm_mat_Q_gemm)) THEN
IF (.NOT. my_do_im_time) THEN
! create the Q matrix dimen_RIxdimen_RI where the result of the mat-mat-mult will be stored
NULLIFY (fm_mat_Q_gemm)
NULLIFY (fm_struct)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=dimen_RI, &
ncol_global=dimen_RI, para_env=para_env_RPA, &
nrow_block=nrow_block_mat, ncol_block=ncol_block_mat, force_block=.TRUE.)
CALL cp_fm_create(fm_mat_Q_gemm, fm_struct, name="fm_mat_Q_gemm")
CALL cp_fm_struct_release(fm_struct)
CALL cp_fm_set_all(matrix=fm_mat_Q_gemm, alpha=0.0_dp)
END IF
END IF
! create the Q matrix with a different blacs env
NULLIFY (blacs_env_Q)
IF (my_blacs_ext) THEN
blacs_env_Q => blacs_env_ext
ELSE
CALL cp_blacs_env_create(blacs_env=blacs_env_Q, para_env=para_env_RPA)
END IF
IF (PRESENT(fm_mat_Q)) THEN
! create the Q matrix with a different blacs env
NULLIFY (blacs_env_Q)
IF (my_blacs_ext) THEN
blacs_env_Q => blacs_env_ext
ELSE
CALL cp_blacs_env_create(blacs_env=blacs_env_Q, para_env=para_env_RPA)
END IF
NULLIFY (fm_mat_Q)
NULLIFY (fm_struct)
CALL cp_fm_struct_create(fm_struct, context=blacs_env_Q, nrow_global=dimen_RI, &
ncol_global=dimen_RI, para_env=para_env_RPA)
CALL cp_fm_create(fm_mat_Q, fm_struct, name="fm_mat_Q")
NULLIFY (fm_mat_Q)
NULLIFY (fm_struct)
CALL cp_fm_struct_create(fm_struct, context=blacs_env_Q, nrow_global=dimen_RI, &
ncol_global=dimen_RI, para_env=para_env_RPA)
CALL cp_fm_create(fm_mat_Q, fm_struct, name="fm_mat_Q")
CALL cp_fm_struct_release(fm_struct)
CALL cp_fm_struct_release(fm_struct)
CALL cp_fm_set_all(matrix=fm_mat_Q, alpha=0.0_dp)
CALL cp_fm_set_all(matrix=fm_mat_Q, alpha=0.0_dp)
END IF
IF (PRESENT(fm_mat_Q_beta)) THEN
NULLIFY (fm_mat_Q_beta)
Expand Down

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