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DGEMM for noL_1e

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This commit is contained in:
AbdAmmar 2023-09-17 16:41:20 +02:00
parent 06871d4041
commit dbaee4c859
3 changed files with 604 additions and 13 deletions
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613
src/bi_ort_ints/no_dressing.irp.f
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@ -129,7 +129,7 @@ END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)] BEGIN_PROVIDER [double precision, noL_1e_v0, (mo_num, mo_num)]
implicit none implicit none
integer :: p, s, i, j integer :: p, s, i, j
@ -137,7 +137,7 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
double precision :: t0, t1 double precision :: t0, t1
call wall_time(t0) call wall_time(t0)
print*, " Providing noL_1e ..." print*, " Providing noL_1e_v0 ..."
if(elec_alpha_num .eq. elec_beta_num) then if(elec_alpha_num .eq. elec_beta_num) then
@ -146,13 +146,13 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
!$OMP PRIVATE (p, s, i, j, & !$OMP PRIVATE (p, s, i, j, &
!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, & !$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
!$OMP I_pij_sji) & !$OMP I_pij_sji) &
!$OMP SHARED (mo_num, elec_beta_num, noL_1e) !$OMP SHARED (mo_num, elec_beta_num, noL_1e_v0)
!$OMP DO COLLAPSE(2) !$OMP DO COLLAPSE(2)
do s = 1, mo_num do s = 1, mo_num
do p = 1, mo_num do p = 1, mo_num
noL_1e(p,s) = 0.d0 noL_1e_v0(p,s) = 0.d0
do i = 1, elec_beta_num do i = 1, elec_beta_num
do j = 1, elec_beta_num do j = 1, elec_beta_num
@ -161,7 +161,7 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs) call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji) call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
noL_1e(p,s) = noL_1e(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji) noL_1e_v0(p,s) = noL_1e_v0(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
enddo enddo
enddo enddo
enddo enddo
@ -176,13 +176,13 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
!$OMP PRIVATE (p, s, i, j, & !$OMP PRIVATE (p, s, i, j, &
!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, & !$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
!$OMP I_pij_sji, I_pij_jsi, I_pij_jis) & !$OMP I_pij_sji, I_pij_jsi, I_pij_jis) &
!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, noL_1e) !$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, noL_1e_v0)
!$OMP DO COLLAPSE(2) !$OMP DO COLLAPSE(2)
do s = 1, mo_num do s = 1, mo_num
do p = 1, mo_num do p = 1, mo_num
noL_1e(p,s) = 0.d0 noL_1e_v0(p,s) = 0.d0
do i = 1, elec_beta_num do i = 1, elec_beta_num
do j = 1, elec_beta_num do j = 1, elec_beta_num
@ -191,7 +191,7 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs) call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji) call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
noL_1e(p,s) = noL_1e(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji) noL_1e_v0(p,s) = noL_1e_v0(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
enddo ! j enddo ! j
enddo ! i enddo ! i
@ -205,7 +205,7 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj) call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs) call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
noL_1e(p,s) = noL_1e(p,s) - 0.5d0 * (2.d0*I_pij_sji - I_pij_jsi + 2.d0*I_pij_jis - 4.d0*I_pij_sij + 2.d0*I_pij_isj - I_pij_ijs) noL_1e_v0(p,s) = noL_1e_v0(p,s) - 0.5d0 * (2.d0*I_pij_sji - I_pij_jsi + 2.d0*I_pij_jis - 4.d0*I_pij_sij + 2.d0*I_pij_isj - I_pij_ijs)
enddo ! j enddo ! j
do j = elec_beta_num+1, elec_alpha_num do j = elec_beta_num+1, elec_alpha_num
@ -215,7 +215,7 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs) call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji) call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
noL_1e(p,s) = noL_1e(p,s) + 0.5d0 * (I_pij_sij - I_pij_isj + I_pij_ijs - I_pij_sji) noL_1e_v0(p,s) = noL_1e_v0(p,s) + 0.5d0 * (I_pij_sij - I_pij_isj + I_pij_ijs - I_pij_sji)
enddo ! j enddo ! j
enddo ! i enddo ! i
@ -227,7 +227,7 @@ BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
endif endif
call wall_time(t1) call wall_time(t1)
print*, " Wall time for noL_1e (min) = ", (t1 - t0)/60.d0 print*, " Wall time for noL_1e_v0 (min) = ", (t1 - t0)/60.d0
END_PROVIDER END_PROVIDER
@ -322,6 +322,597 @@ END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
implicit none
integer :: p, s, i, j, ipoint
double precision :: t0, t1
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:), tmp3(:,:,:), tmp4(:,:,:)
double precision, allocatable :: tmp_L(:,:,:), tmp_R(:,:,:), tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_L0(:,:,:), tmp_R0(:,:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
PROVIDE int2_grad1_u12_bimo_t
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
call wall_time(t0)
print*, " Providing noL_1e ..."
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
! ---
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
! ---
allocate(tmp2(n_points_final_grid,4))
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num))
do ipoint = 1, n_points_final_grid
tmp2(ipoint,1) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
tmp2(ipoint,2) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
tmp2(ipoint,3) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
tmp2(ipoint,4) = -final_weight_at_r_vector(ipoint) * tmp_O(ipoint)
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1) * tmp_J(ipoint,1) + tmp_J(ipoint,2) * tmp_J(ipoint,2) + tmp_J(ipoint,3) * tmp_J(ipoint,3)) - tmp_S(ipoint)
enddo
deallocate(tmp_O, tmp_M)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
!$OMP int2_grad1_u12_bimo_t, tmp1)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
tmp1(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
tmp1(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
enddo
tmp1(:,4,p,s) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo
enddo
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 2.d0 &
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
, tmp2(1,1), 1 &
, 0.d0, noL_1e(1,1), 1)
deallocate(tmp1, tmp2)
! ---
allocate(tmp_L(n_points_final_grid,3,mo_num))
allocate(tmp_R(n_points_final_grid,3,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_L, tmp_R)
!$OMP DO
do p = 1, mo_num
tmp_L(:,1:3,p) = 0.d0
tmp_R(:,1:3,p) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ---
allocate(tmp3(n_points_final_grid,5,mo_num))
allocate(tmp4(n_points_final_grid,5,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, j, ipoint) &
!$OMP SHARED(elec_beta_num, n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_L, tmp_R, tmp_J, tmp_S, tmp3, tmp4)
!$OMP DO
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,1,p) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p)
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
tmp3(ipoint,3,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,1,p)
tmp3(ipoint,4,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,2,p)
tmp3(ipoint,5,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,3,p)
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
+ mos_r_in_r_array_transp(ipoint,p) * tmp_S(ipoint)
tmp4(ipoint,2,p) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,p)
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
enddo
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
enddo ! ipoint
enddo ! j
enddo ! i
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp_L, tmp_R, tmp_J, tmp_S)
call dgemm( 'T', 'N', mo_num, mo_num, 5*n_points_final_grid, 1.d0 &
, tmp3(1,1,1), 5*n_points_final_grid, tmp4(1,1,1), 5*n_points_final_grid &
, 1.d0, noL_1e(1,1), mo_num)
deallocate(tmp3, tmp4)
! ---
else
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
! ---
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
! ---
allocate(tmp2(n_points_final_grid,4))
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num))
do ipoint = 1, n_points_final_grid
tmp2(ipoint,1) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
tmp2(ipoint,2) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
tmp2(ipoint,3) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
tmp2(ipoint,4) = -final_weight_at_r_vector(ipoint) * tmp_O(ipoint)
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1) * tmp_J(ipoint,1) + tmp_J(ipoint,2) * tmp_J(ipoint,2) + tmp_J(ipoint,3) * tmp_J(ipoint,3)) - tmp_S(ipoint)
enddo
deallocate(tmp_O, tmp_M)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
!$OMP elec_alpha_num, int2_grad1_u12_bimo_t, tmp1)
!$OMP DO COLLAPSE(2)
do s = 1, mo_num
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
tmp1(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
tmp1(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
enddo
tmp1(:,4,p,s) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
enddo
enddo
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 2.d0 &
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
, tmp2(1,1), 1 &
, 0.d0, noL_1e(1,1), 1)
deallocate(tmp1, tmp2)
! ---
allocate(tmp_L(n_points_final_grid,3,mo_num), tmp_L0(n_points_final_grid,3,mo_num))
allocate(tmp_R(n_points_final_grid,3,mo_num), tmp_R0(n_points_final_grid,3,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_L0, tmp_R0, tmp_L, tmp_R)
!$OMP DO
do p = 1, mo_num
tmp_L0(:,1:3,p) = 0.d0
tmp_R0(:,1:3,p) = 0.d0
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_L0(ipoint,1,p) = tmp_L0(ipoint,1,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L0(ipoint,2,p) = tmp_L0(ipoint,2,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L0(ipoint,3,p) = tmp_L0(ipoint,3,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R0(ipoint,1,p) = tmp_R0(ipoint,1,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R0(ipoint,2,p) = tmp_R0(ipoint,2,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R0(ipoint,3,p) = tmp_R0(ipoint,3,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
tmp_L(:,1:3,p) = tmp_L0(:,1:3,p)
tmp_R(:,1:3,p) = tmp_R0(:,1:3,p)
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
! ---
allocate(tmp3(n_points_final_grid,8,mo_num))
allocate(tmp4(n_points_final_grid,8,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, j, ipoint) &
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_L, tmp_L0, tmp_R, tmp_R0, tmp_J, tmp_S, tmp3, tmp4)
!$OMP DO
do p = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,1,p) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p)
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
tmp3(ipoint,3,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,1,p)
tmp3(ipoint,4,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,2,p)
tmp3(ipoint,5,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,3,p)
tmp3(ipoint,6,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,1,p)
tmp3(ipoint,7,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,2,p)
tmp3(ipoint,8,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,3,p)
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
+ mos_r_in_r_array_transp(ipoint,p) * tmp_S(ipoint)
tmp4(ipoint,2,p) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,p)
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
tmp4(ipoint,6,p) = tmp_R0(ipoint,1,p)
tmp4(ipoint,7,p) = tmp_R0(ipoint,2,p)
tmp4(ipoint,8,p) = tmp_R0(ipoint,3,p)
enddo
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
enddo ! ipoint
enddo ! j
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,p,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p) )
enddo ! ipoint
enddo ! j
enddo ! i
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
enddo ! ipoint
enddo ! j
enddo ! i
enddo ! p
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp_L0, tmp_L, tmp_R0, tmp_R, tmp_J, tmp_S)
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 &
, tmp3(1,1,1), 8*n_points_final_grid, tmp4(1,1,1), 8*n_points_final_grid &
, 1.d0, noL_1e(1,1), mo_num)
deallocate(tmp3, tmp4)
endif
call wall_time(t1)
print*, " Wall time for noL_1e (min) = ", (t1 - t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)]
implicit none implicit none

2
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -38,7 +38,7 @@ program tc_bi_ortho
!call test_no_v0() !call test_no_v0()
!call test_no_0() !call test_no_0()
!call test_no_1() call test_no_1()
call test_no_2() call test_no_2()
end end

2
src/tc_keywords/EZFIO.cfg
View File

@ -48,7 +48,7 @@ default: False
[noL_standard] [noL_standard]
type: logical type: logical
doc: If |true|, standard normal-ordering for L doc: If |true|, standard normal-ordering for L (to be used with three_body_h_tc |false|)
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: False