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no aaa //

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This commit is contained in:
Abdallah Ammar 2023-06-10 11:57:28 +02:00
parent 92a72a0968
commit 93adc8d6c1
2 changed files with 560 additions and 19 deletions
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539
src/tc_bi_ortho/normal_ordered_contractions.irp.f
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@ -500,7 +500,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_num)]
BEGIN_PROVIDER [ double precision, no_aaa_contraction_v0, (mo_num,mo_num,mo_num,mo_num)]
BEGIN_DOC
!
@ -508,12 +508,12 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
! h1 < h2
! p1 > p2
!
! no_aaa_contraction(p2,h2.p1,h1) = 0.5 [Ialpha(p2,h1,p1,h2) + Ibeta(p2,h1,p1,h2)]
! no_aaa_contraction_v0(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)]
! no_aaa_contraction_v0(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)
@ -536,7 +536,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:)
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:)
print*,' Providing no_aaa_contraction ...'
print*,' Providing no_aaa_contraction_v0 ...'
call wall_time(wall0)
PROVIDE N_int
@ -556,7 +556,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
if(Ne(2) .lt. 3) then
no_aaa_contraction = 0.d0
no_aaa_contraction_v0 = 0.d0
else
@ -630,7 +630,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
@ -662,7 +662,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
enddo
enddo
enddo
@ -736,7 +736,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
@ -776,7 +776,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
@ -849,7 +849,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
@ -881,7 +881,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
enddo
enddo
enddo
@ -955,7 +955,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
@ -995,7 +995,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
no_aaa_contraction_v0(p2,h2,p1,h1) = no_aaa_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
@ -1010,19 +1010,19 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2, tmpvec_3)
no_aaa_contraction = -0.5d0 * no_aaa_contraction
no_aaa_contraction_v0 = -0.5d0 * no_aaa_contraction_v0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (no_aaa_contraction, mo_num)
!$OMP SHARED (no_aaa_contraction_v0, mo_num)
!$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)
no_aaa_contraction_v0(p2,h2,p1,h1) -= no_aaa_contraction_v0(p1,h2,p2,h1)
enddo
enddo
enddo
@ -1034,7 +1034,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aaa_contraction_v0(p2,h2,p1,h1) = -no_aaa_contraction_v0(p1,h2,p2,h1)
enddo
enddo
enddo
@ -1046,17 +1046,18 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
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
no_aaa_contraction_v0(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
call wall_time(wall1)
print*,' Wall time for no_aaa_contraction', wall1-wall0
print*,' Wall time for no_aaa_contraction_v0', wall1-wall0
END_PROVIDER
@ -1519,3 +1520,503 @@ 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)]
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
!$OMP PARALLEL &
!$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 no_aaa_contraction)
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
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(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
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(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
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(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
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(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, &
!$OMP no_aaa_contraction)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
allocate(tmpvec_2(n_points_final_grid,3))
allocate(tmpvec_3(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmp3 = 0.d0
tmpval_1 = 0.d0
tmpval_2 = 0.d0
tmpvec_1 = 0.d0
tmpvec_2 = 0.d0
tmpvec_3 = 0.d0
!$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
!$OMP CRITICAL
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$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
!$OMP CRITICAL
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
!$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
!$OMP CRITICAL
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$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
!$OMP CRITICAL
no_aaa_contraction(p2,h2,p1,h1) = no_aaa_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$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
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 DO
!$OMP END PARALLEL
endif
call wall_time(wall1)
print*,' Wall time for no_aaa_contraction', wall1-wall0
END_PROVIDER
! ---

40
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -21,6 +21,7 @@ program tc_bi_ortho
!call test_no()
call test_no_aba()
call test_no_aab()
call test_no_aaa()
end
subroutine test_h_u0
@ -382,4 +383,43 @@ end
! ---
subroutine test_no_aaa()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aaa_contraction ...'
thr = 1d-8
PROVIDE no_aaa_contraction_v0
PROVIDE no_aaa_contraction
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_aaa_contraction (l,k,j,i)
ref = no_aaa_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aaa_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aaa_contraction = ', accu / dble(mo_num)**4
return
end
! ---