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Normal Ordering: Enhanced //

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This commit is contained in:
Abdallah Ammar 2023-06-10 18:09:20 +02:00
parent 93adc8d6c1
commit 373c463033
2 changed files with 951 additions and 11 deletions
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952
src/tc_bi_ortho/normal_ordered.irp.f
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@ -1,7 +1,7 @@
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_v0, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! Normal ordering of the three body interaction on the HF density
@ -18,13 +18,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
print*,' Providing normal_two_body_bi_orth ...'
print*,' Providing normal_two_body_bi_orth_v0 ...'
call wall_time(walli)
if(read_tc_norm_ord) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
read(11) normal_two_body_bi_orth
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_v0', action="read")
read(11) normal_two_body_bi_orth_v0
close(11)
else
@ -318,7 +318,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
call wall_time(wall1)
print*,' Wall time for aba_contraction', wall1-wall0
normal_two_body_bi_orth = tmp
normal_two_body_bi_orth_v0 = tmp
! ---
! aab contraction
@ -491,12 +491,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for aab_contraction', wall1-wall0
normal_two_body_bi_orth += tmp
normal_two_body_bi_orth_v0 += tmp
! ---
! aaa contraction
@ -1002,9 +1003,948 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for aaa_contraction', wall1-wall0
normal_two_body_bi_orth_v0 += tmp
endif ! Ne(2) .ge. 3
deallocate(tmp)
endif ! read_tc_norm_ord
if(write_tc_norm_ord.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_v0', action="write")
call ezfio_set_work_empty(.False.)
write(11) normal_two_body_bi_orth_v0
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(wallf)
print*,' Wall time for normal_two_body_bi_orth_v0 ', wallf-walli
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! Normal ordering of the three body interaction on the HF density
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i, ii, h1, p1, h2, p2, ipoint
integer :: hh1, hh2, pp1, pp2
integer :: Ne(2)
double precision :: wall0, wall1, walli, wallf
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
print*,' Providing normal_two_body_bi_orth ...'
call wall_time(walli)
if(read_tc_norm_ord) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
read(11) normal_two_body_bi_orth
close(11)
else
double precision, allocatable :: tmp_2d(:,:), tmp_3d(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:)
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:)
double precision, allocatable :: tmp(:,:,:,:)
PROVIDE N_int
allocate( occ(N_int*bit_kind_size,2) )
allocate( key_i_core(N_int,2) )
if(core_tc_op) then
do i = 1, N_int
key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
else
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
endif
allocate(tmp(mo_num,mo_num,mo_num,mo_num))
! ---
! aba contraction
print*,' Providing aba_contraction ...'
call wall_time(wall0)
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
!$OMP SHARED (n_points_final_grid, Ne, occ, 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, &
!$OMP tmp)
allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
tmp_3d = 0.d0
tmp_2d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmpval_1 = 0.d0
tmpval_2 = 0.d0
tmpvec_1 = 0.d0
tmpvec_2 = 0.d0
!$OMP DO
do ii = 1, Ne(2)
i = occ(ii,2)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
enddo
do h2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_3d, tmp_2d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2)
!$OMP END PARALLEL
! purely open-shell part
if(Ne(2) < Ne(1)) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
!$OMP SHARED (n_points_final_grid, Ne, occ, 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, &
!$OMP tmp)
Allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
Allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
Allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
Allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
Tmp_3d = 0.d0
Tmp_2d = 0.d0
Tmp1 = 0.d0
Tmp2 = 0.d0
Tmpval_1 = 0.d0
Tmpval_2 = 0.d0
Tmpvec_1 = 0.d0
Tmpvec_2 = 0.d0
!$OMP DO
do ii = Ne(2) + 1, Ne(1)
i = occ(ii,1)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
enddo
do h2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo !i
!$OMP END DO
deallocate(tmp_3d, tmp_2d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2)
!$OMP END PARALLEL
endif
tmp = -0.5d0 * tmp
call sum_A_At(tmp(1,1,1,1), mo_num*mo_num)
call wall_time(wall1)
print*,' Wall time for aba_contraction', wall1-wall0
normal_two_body_bi_orth = tmp
! ---
! aab contraction
print*,' Providing aab_contraction ...'
call wall_time(wall0)
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, ii, i, h1, p1, h2, p2, &
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, &
!$OMP tmpval_1, tmpvec_1) &
!$OMP SHARED (n_points_final_grid, mo_num, Ne, occ, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmpval_1 = 0.d0
tmpvec_1 = 0.d0
!$OMP DO
do ii = 1, Ne(2)
i = occ(ii,2)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
enddo
do h2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_3d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1)
deallocate(tmpvec_1)
!$OMP END PARALLEL
tmp = -0.5d0 * tmp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (tmp, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num-1
do h2 = h1+1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for aab_contraction', wall1-wall0
normal_two_body_bi_orth += tmp
! ---
! aaa contraction
if(Ne(2) .ge. 3) then
print*,' Providing aaa_contraction ...'
call wall_time(wall0)
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, &
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
!$OMP tmpval_1, tmpval_2, &
!$OMP tmpvec_1, tmpvec_2, tmpvec_3) &
!$OMP SHARED (n_points_final_grid, Ne, occ, 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, &
!$OMP tmp)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
allocate(tmpvec_2(n_points_final_grid,3))
allocate(tmpvec_3(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmp3 = 0.d0
tmpval_1 = 0.d0
tmpval_2 = 0.d0
tmpvec_1 = 0.d0
tmpvec_2 = 0.d0
tmpvec_3 = 0.d0
!$OMP DO
do ii = 1, Ne(2)
i = occ(ii,2)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 3*n_points_final_grid &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
enddo
do h2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) &
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, tmp2(1,1), n_points_final_grid &
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, tmp3(1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 1.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_2d)
deallocate(tmp_3d)
deallocate(tmp1)
deallocate(tmp2)
deallocate(tmp3)
deallocate(tmpval_1)
deallocate(tmpval_2)
deallocate(tmpvec_1)
deallocate(tmpvec_2)
deallocate(tmpvec_3)
!$OMP END PARALLEL
! purely open-shell part
if(Ne(2) < Ne(1)) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, &
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
!$OMP tmpval_1, tmpval_2, &
!$OMP tmpvec_1, tmpvec_2, tmpvec_3) &
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
!$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)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
allocate(tmpvec_2(n_points_final_grid,3))
allocate(tmpvec_3(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmp3 = 0.d0
tmpval_1 = 0.d0
tmpval_2 = 0.d0
tmpvec_1 = 0.d0
tmpvec_2 = 0.d0
tmpvec_3 = 0.d0
!$OMP DO
do ii = Ne(2) + 1, Ne(1)
i = occ(ii,1)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 0.5d0 &
, tmp1(1,1,1), 3*n_points_final_grid &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
enddo
do h2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) &
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
, tmp2(1,1), n_points_final_grid &
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
, tmp3(1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 1.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo !i
!$OMP END DO
deallocate(tmp_2d)
deallocate(tmp_3d)
deallocate(tmp1)
deallocate(tmp2)
deallocate(tmp3)
deallocate(tmpval_1)
deallocate(tmpval_2)
deallocate(tmpvec_1)
deallocate(tmpvec_2)
deallocate(tmpvec_3)
!$OMP END PARALLEL
endif
tmp = -0.5d0 * tmp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (tmp, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num-1
do h2 = h1+1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for aaa_contraction', wall1-wall0
normal_two_body_bi_orth += tmp

8
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -18,10 +18,10 @@ program tc_bi_ortho
! call timing_single
! call timing_double
!call test_no()
call test_no_aba()
call test_no_aab()
call test_no_aaa()
call test_no()
!call test_no_aba()
!call test_no_aab()
!call test_no_aaa()
end
subroutine test_h_u0