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normal ordering: aaa-DGEMM OK

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This commit is contained in:
Abdallah Ammar 2023-06-05 20:59:34 +02:00
parent b0da0ac04d
commit aafca191f1
2 changed files with 568 additions and 29 deletions
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593
src/tc_bi_ortho/normal_ordered.irp.f
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@ -47,12 +47,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
PROVIDE no_aba_contraction
PROVIDE no_aab_contraction
PROVIDE no_aaa_contraction
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aab, hthree_aaa) &
!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth, &
!$OMP no_aba_contraction,no_aab_contraction)
!$OMP no_aba_contraction, no_aab_contraction, no_aaa_contraction)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb
h1 = list_act(hh1)
@ -66,33 +67,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
do pp2 = 1, n_act_orb
p2 = list_act(pp2)
! all contributions from the 3-e terms to the double excitations
! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
! same spin double excitations : s1 == s2
if((h1 < h2) .and. (p1 > p2)) then
! same spin double excitations with same spin contributions
if(Ne(2) .ge. 3) then
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
else
hthree_aaa = 0.d0
endif
else
if(Ne(2) .ge. 3) then
! same spin double excitations with same spin contributions
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
else
hthree_aaa = 0.d0
endif
endif
normal_two_body_bi_orth(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) &
+ no_aab_contraction(p2,h2,p1,h1) &
+ 0.5d0 * hthree_aaa
normal_two_body_bi_orth(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + no_aab_contraction(p2,h2,p1,h1) + no_aaa_contraction(p2,h2,p1,h1)
enddo
enddo
enddo
@ -616,3 +591,565 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_num)]
BEGIN_DOC
!
! if:
! h1 < h2
! p1 > p2
!
! no_aaa_contraction(p2,h2.p1,h1) = 0.5 [Ialpha(p2,h1,p1,h2) + Ibeta(p2,h1,p1,h2)]
! = -0.5 [Ialpha(p2,h2,p1,h1) + Ibeta(p2,h2,p1,h1)]
!
! else:
!
! no_aaa_contraction(p2,h2.p1,h1) = 0.5 [Ialpha(p2,h2,p1,h1) + Ibeta(p2,h2,p1,h1)]
!
!
! I(p2,h2,p1,h1) = J(p2,h2,p1,h1) - J(p1,h2,p2,h1)
! J(p2,h2,p1,h1) = \sum_i [ < i p2 p1 | i h2 h1 >
! + < p2 p1 i | i h2 h1 >
! + < p1 i p2 | i h2 h1 > ]
!
!
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i, ii, h1, p1, h2, p2, ipoint
integer :: Ne(2)
double precision :: wall0, wall1
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
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(:,:)
print*,' Providing no_aaa_contraction ...'
call wall_time(wall0)
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
if(Ne(2) .lt. 3) then
no_aaa_contraction = 0.d0
else
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))
! purely closed shell part
do ii = 1, Ne(2)
i = occ(ii,2)
! to avoid tmp(N^4)
do h1 = 1, mo_num
! to minimize the number of operations
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid, i, h1, &
!$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 tmpval_1, tmpval_2, tmpvec_1, tmpvec_2 )
!$OMP DO
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p1, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmpval_1, tmpvec_1, tmp1)
!$OMP DO
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
!$OMP END DO
!$OMP END PARALLEL
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)
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p2, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmpval_2, tmpvec_2, tmp1)
!$OMP DO
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 3*n_points_final_grid &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
enddo
enddo
enddo
!$OMP END PARALLEL DO
! to avoid tmp(N^4)
do p1 = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid, i, h1, p1, &
!$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 tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmpvec_3)
!$OMP DO
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h2, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, &
!$OMP mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmp1, tmp2, tmpval_1, tmpval_2, tmpvec_1)
!$OMP DO
do h2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) &
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p2, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, h1, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmpvec_2, tmpvec_3, tmp2, tmp3)
!$OMP DO
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
!$OMP END DO
!$OMP END PARALLEL
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)
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
enddo ! p1
enddo ! h1
enddo ! i
! purely open-shell part
if(Ne(2) < Ne(1)) then
do ii = Ne(2) + 1, Ne(1)
i = occ(ii,1)
! to avoid tmp(N^4)
do h1 = 1, mo_num
! to minimize the number of operations
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid, i, h1, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2 )
!$OMP DO
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
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p1, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmpval_1, tmpvec_1, tmp1)
!$OMP DO
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p2, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
!$OMP tmpval_2, tmpvec_2, tmp1)
!$OMP DO
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
!$OMP END DO
!$OMP END PARALLEL
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)
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
enddo
enddo
enddo
!$OMP END PARALLEL DO
! to avoid tmp(N^4)
do p1 = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid, i, h1, p1, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmpvec_3)
!$OMP DO
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
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h2, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, &
!$OMP mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmp1, tmp2, tmpval_1, tmpval_2, tmpvec_1)
!$OMP DO
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
!$OMP END DO
!$OMP END PARALLEL
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)
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (p2, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, h1, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmpvec_2, tmpvec_3, tmp2, tmp3)
!$OMP DO
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
, tmp2(1,1), n_points_final_grid &
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
, tmp3(1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 1.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
enddo ! p1
enddo ! h1
enddo !i
endif
deallocate(tmp_2d, tmp_3d)
deallocate(tmp1, tmp2, tmp3)
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2, tmpvec_3)
no_aaa_contraction = -0.5d0 * no_aaa_contraction
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (no_aaa_contraction, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
no_aaa_contraction(p2,h2,p1,h1) -= no_aaa_contraction(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
no_aaa_contraction(p2,h2,p1,h1) = -no_aaa_contraction(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
no_aaa_contraction(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END PARALLEL
endif
call wall_time(wall1)
print*,' Wall time for no_aaa_contraction', wall1-wall0
END_PROVIDER
! ---

4
src/tc_bi_ortho/normal_ordered_old.irp.f
View File

@ -89,6 +89,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_old, (mo_num, mo_num,
hthree_aaa = 0.d0
endif
endif
normal_two_body_bi_orth_old(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
enddo
enddo
@ -350,7 +351,8 @@ subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
int_exc_23 = -1.d0 * integral
hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
!hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
hthree += 0.5d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
enddo
return