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normal ordering: aba-DGEMM OK

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This commit is contained in:
Abdallah Ammar 2023-06-05 11:17:08 +02:00
parent 34ea28d462
commit 4712836349
2 changed files with 411 additions and 132 deletions
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495
src/tc_bi_ortho/normal_ordered.irp.f
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@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
print*,' Providing normal_two_body_bi_orth ...'
call wall_time(wall0)
PROVIDE N_int
if(read_tc_norm_ord) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
@ -48,12 +46,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
endif
! opposite spin double excitations : s1 /= s2
normal_two_body_bi_orth(:,:,:,:) = no_aba_contraction(:,:,:,:)
PROVIDE no_aba_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)
!$OMP PARALLEL &
!$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, &
!$OMP no_aba_contraction)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb
h1 = list_act(hh1)
@ -97,7 +96,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
endif
normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0*(hthree_aab + hthree_aaa)
normal_two_body_bi_orth(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + 0.5d0*(hthree_aab + hthree_aaa)
enddo
enddo
enddo
@ -124,103 +123,103 @@ END_PROVIDER
! ---
subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
BEGIN_DOC
! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
double precision, intent(out) :: hthree
integer :: ii,i
double precision :: int_direct,int_exc_12,int_exc_13,int_exc_23
double precision :: integral,int_exc_l,int_exc_ll
hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
int_exc_l = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
int_exc_ll= -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12= -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13= -1.d0 * integral
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 + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
enddo
do ii = Ne(2)+1,Ne(1) ! purely open-shell part
i = occ(ii,1)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
int_exc_l = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
int_exc_ll = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral
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))
enddo
return
end
!subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
!
! BEGIN_DOC
! ! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
! END_DOC
!
! use bitmasks ! you need to include the bitmasks_module.f90 features
!
! implicit none
! integer, intent(in) :: Nint, h1, h2, p1, p2
! integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
! double precision, intent(out) :: hthree
! integer :: ii,i
! double precision :: int_direct,int_exc_12,int_exc_13,int_exc_23
! double precision :: integral,int_exc_l,int_exc_ll
!
! hthree = 0.d0
! do ii = 1, Ne(2) ! purely closed shell part
! i = occ(ii,2)
!
! call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
! int_direct = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
! int_exc_l = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
! int_exc_ll= -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
! int_exc_12= -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
! int_exc_13= -1.d0 * integral
!
! 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 + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
! enddo
!
! do ii = Ne(2)+1,Ne(1) ! purely open-shell part
! i = occ(ii,1)
!
! call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
! int_direct = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
! int_exc_l = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
! int_exc_ll = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
! int_exc_12 = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
! int_exc_13 = -1.d0 * integral
!
! 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))
! enddo
!
! return
!end
! ---
subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
double precision, intent(out) :: hthree
integer :: ii, i
double precision :: int_direct, int_exc_12, int_exc_13, int_exc_23
double precision :: integral, int_exc_l, int_exc_ll
hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2)
call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
int_exc_23= -1.d0 * integral
hthree += 1.d0 * int_direct - int_exc_23
enddo
return
end
!subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
!
! use bitmasks ! you need to include the bitmasks_module.f90 features
!
! implicit none
! integer, intent(in) :: Nint, h1, h2, p1, p2
! integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
! double precision, intent(out) :: hthree
! integer :: ii, i
! double precision :: int_direct, int_exc_12, int_exc_13, int_exc_23
! double precision :: integral, int_exc_l, int_exc_ll
!
! hthree = 0.d0
! do ii = 1, Ne(2) ! purely closed shell part
! i = occ(ii,2)
!
! call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
! int_direct = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
! int_exc_23= -1.d0 * integral
!
! hthree += 1.d0 * int_direct - int_exc_23
! enddo
!
! return
!end
! ---
@ -264,6 +263,10 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
allocate(tmpvec_1(n_points_final_grid,3))
allocate(tmpvec_2(n_points_final_grid,3))
double precision, allocatable :: tmp_2d(:,:)
allocate(tmp_2d(mo_num,mo_num))
! purely closed shell part
do ii = 1, Ne(2)
i = occ(ii,2)
@ -313,9 +316,10 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP END DO
!$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, 3*n_points_final_grid, tmp1, 3*n_points_final_grid &
, 0.d0, tmp_3d, mo_num)
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)
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
do p1 = 1, mo_num
@ -364,38 +368,163 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, mos_l_in_r_array_transp, n_points_final_grid, tmp2, n_points_final_grid &
, 1.d0, no_aba_contraction(p2,h2,1,1), mo_num*mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
enddo ! p1
enddo ! h1
enddo ! i
double precision :: integral, int_direct, int_exc_13, int_exc_12
! TODO
! purely open-shell part
if(Ne(2) < Ne(1)) then
do ii = Ne(2) + 1, Ne(1)
i = occ(ii,1)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral
do h1 = 1, mo_num
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral
!$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
!$OMP END PARALLEL
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral
!$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, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmp1)
!$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) - 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
!$OMP END DO
!$OMP END PARALLEL
no_aba_contraction(p2,h2,p1,h1) += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
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)
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
do p1 = 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, p1, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmpval_1)
!$OMP DO
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h2, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_r_in_r_array_transp, &
!$OMP tmpval_1, tmp2)
!$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)
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)
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
enddo ! p1
enddo ! h1
enddo !i
endif
! ---
deallocate(tmp_3d)
deallocate(tmp1, tmp2)
@ -403,17 +532,121 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
deallocate(tmpvec_1, tmpvec_2)
!$OMP PARALLEL DO PRIVATE(h1,h2,p1,p2)
do h1 = 1, mo_num
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aba_contraction(p2,h2,p1,h1) = -0.5d0 * (no_aba_contraction(p2,h2,p1,h1) + no_aba_contraction(p1,h1,p2,h2))
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
no_aba_contraction = -0.5d0 * no_aba_contraction
call sum_A_At(no_aba_contraction(1,1,1,1), mo_num*mo_num)
! do h1 = 1, mo_num
! do p1 = 1, mo_num
! do h2 = 1, mo_num
! do p2 = 1, mo_num
! no_aba_contraction(p2,h2,p1,h1) = -0.5d0 * (tmp_4d(p2,h2,p1,h1) + tmp_4d(p1,h1,p2,h2))
! enddo
! enddo
! enddo
! enddo
! ---
double precision :: integral, int_direct, int_exc_13, int_exc_12
! no_aba_contraction = 0.d0
!
! ! purely closed shell part
! do ii = 1, Ne(2)
! i = occ(ii,1)
!
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (h1, h2, p1, p2, int_direct, int_exc_13, int_exc_12, integral) &
! !$OMP SHARED (mo_num, i, no_aba_contraction)
! !$OMP DO SCHEDULE (static)
! do h1 = 1, mo_num
! do p1 = 1, mo_num
! do h2 = 1, mo_num
! do p2 = 1, mo_num
!
! call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
! int_direct = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
! int_exc_13 = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
! int_exc_12 = -1.d0 * integral
!
! !no_aba_contraction(p2,h2,p1,h1) += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
! enddo
! ! purely open-shell part
! if(Ne(2) < Ne(1)) then
!
! do ii = Ne(2) + 1, Ne(1)
! i = occ(ii,1)
!
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (h1, h2, p1, p2, int_direct, int_exc_13, int_exc_12, integral) &
! !$OMP SHARED (mo_num, i, no_aba_contraction)
! !$OMP DO SCHEDULE (static)
! do h1 = 1, mo_num
! do p1 = 1, mo_num
! do h2 = 1, mo_num
! do p2 = 1, mo_num
!
! call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
! int_direct = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
! int_exc_13 = -1.d0 * integral
!
! call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
! int_exc_12 = -1.d0 * integral
!
! no_aba_contraction(p2,h2,p1,h1) += 0.5d0 * int_direct - 0.25d0 * (int_exc_13 + int_exc_12)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
! enddo
! endif
! ---
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (h1, h2, p1, p2, integral) &
! !$OMP SHARED (mo_num, N_int,Ne, occ, no_aba_contraction)
! !$OMP DO SCHEDULE (static)
! do h1 = 1, mo_num
! do p1 = 1, mo_num
! do h2 = 1, mo_num
! do p2 = 1, mo_num
! call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, integral)
! no_aba_contraction(p2,h2,p1,h1) = 0.5d0 * integral
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
END_PROVIDER

48
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -11,12 +11,14 @@ program tc_bi_ortho
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call test_h_u0
! call test_h_u0
! call test_slater_tc_opt
! call timing_tot
! call timing_diag
! call timing_single
! call timing_double
call test_no()
end
subroutine test_h_u0
@ -252,3 +254,47 @@ subroutine timing_double
end
! ---
subroutine test_no()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing normal_two_body_bi_orth ...'
thr = 1d-8
PROVIDE normal_two_body_bi_orth_old
PROVIDE normal_two_body_bi_orth
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = normal_two_body_bi_orth (l,k,j,i)
ref = normal_two_body_bi_orth_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on normal_two_body_bi_orth'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on normal_two_body_bi_orth = ', accu / dble(mo_num)**4
return
end
! ---