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alpha part: full OS

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Abdallah Ammar 2023-09-01 10:25:12 +02:00
parent e0a11ad21d
commit 8f0f4d3135
1 changed files with 75 additions and 73 deletions
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148
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
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@ -777,11 +777,9 @@ END_PROVIDER
END_DOC
implicit none
integer :: a, b, i, j, ipoint, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
integer :: a, b, i, j, ipoint
double precision :: loc_1, loc_2, loc_3, loc_4
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
double precision, allocatable :: Okappa(:), Jkappa(:,:), Obarkappa(:), Jbarkappa(:,:)
double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
@ -793,9 +791,6 @@ END_PROVIDER
print *, ' Providing fock_3e_uhf_mo_a and fock_3e_uhf_mo_b ...'
call wall_time(ti)
o = elec_beta_num + 1
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
PROVIDE fock_3e_uhf_mo_cs
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
@ -871,13 +866,14 @@ END_PROVIDER
loc_1 = -2.d0 * Okappa (ipoint)
loc_2 = -2.d0 * Obarkappa(ipoint)
loc_3 = Obarkappa(ipoint)
tmp_1(ipoint,1) = loc_1 * Jbarkappa(ipoint,1) + loc_2 * Jkappa(ipoint,1)
tmp_1(ipoint,2) = loc_1 * Jbarkappa(ipoint,2) + loc_2 * Jkappa(ipoint,2)
tmp_1(ipoint,3) = loc_1 * Jbarkappa(ipoint,3) + loc_2 * Jkappa(ipoint,3)
tmp_1(ipoint,1) = (loc_1 - loc_3) * Jbarkappa(ipoint,1) + loc_2 * Jkappa(ipoint,1)
tmp_1(ipoint,2) = (loc_1 - loc_3) * Jbarkappa(ipoint,2) + loc_2 * Jkappa(ipoint,2)
tmp_1(ipoint,3) = (loc_1 - loc_3) * Jbarkappa(ipoint,3) + loc_2 * Jkappa(ipoint,3)
tmp_1(ipoint,4) = Obarkappa(ipoint)
tmp_1(ipoint,5) = -loc_1
tmp_1(ipoint,5) = loc_3 - loc_1
enddo
@ -889,8 +885,8 @@ END_PROVIDER
!$OMP int2_grad1_u12_bimo_t, tmp_1)
allocate(tmp_omp_d2(n_points_final_grid,3))
tmp_omp_d2 = 0.d0
tmp_omp_d2 = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
@ -906,12 +902,34 @@ END_PROVIDER
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
enddo
!$OMP END CRITICAL
tmp_omp_d2 = 0.d0
!$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
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
enddo
!$OMP END CRITICAL
@ -1001,10 +1019,11 @@ END_PROVIDER
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
loc_1 = -2.d0 * mos_r_in_r_array_transp(ipoint,b)
tmp_4(ipoint,1,b) = loc_1 * ( Jbarkappa(ipoint,1) * Jkappa(ipoint,1) &
+ Jbarkappa(ipoint,2) * Jkappa(ipoint,2) &
+ Jbarkappa(ipoint,3) * Jkappa(ipoint,3) )
loc_1 = -2.0d0 * mos_r_in_r_array_transp(ipoint,b)
tmp_4(ipoint,1,b) = loc_1 * ( Jbarkappa(ipoint,1) * (Jkappa(ipoint,1) + 0.25d0 * Jbarkappa(ipoint,1)) &
+ Jbarkappa(ipoint,2) * (Jkappa(ipoint,2) + 0.25d0 * Jbarkappa(ipoint,2)) &
+ Jbarkappa(ipoint,3) * (Jkappa(ipoint,3) + 0.25d0 * Jbarkappa(ipoint,3)) )
tmp_4(ipoint,8,b) = mos_r_in_r_array_transp(ipoint,b)
enddo
@ -1055,16 +1074,22 @@ END_PROVIDER
tmp_3(ipoint,5,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmp_3(ipoint,6,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmp_3(ipoint,7,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmp_3(ipoint,8,b) += loc_3 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmp_3(ipoint,8,b) += loc_3 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmp_4(ipoint,1,b) += loc_4 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
tmp_4(ipoint,1,b) += loc_4 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
enddo
enddo
enddo
@ -1080,6 +1105,7 @@ END_PROVIDER
!$OMP tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
@ -1095,6 +1121,7 @@ END_PROVIDER
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
@ -1112,6 +1139,29 @@ END_PROVIDER
enddo
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
loc_3 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
@ -1126,54 +1176,6 @@ END_PROVIDER
deallocate(tmp_3, tmp_4)
deallocate(Jkappa, Okappa)
! ---
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_a)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- I_bij_jia )
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_a(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
call wall_time(tf)
print *, ' Wall time for fock_3e_uhf_mo_a =', tf - ti