mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
no aaa //
This commit is contained in:
Abdallah Ammar
parent
92a72a0968
commit
93adc8d6c1
@ -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
|
BEGIN_DOC
|
||||||
!
|
!
|
||||||
@ -508,12 +508,12 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
|
|||||||
! h1 < h2
|
! h1 < h2
|
||||||
! p1 > p2
|
! 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)]
|
! = -0.5 [Ialpha(p2,h2,p1,h1) + Ibeta(p2,h2,p1,h1)]
|
||||||
!
|
!
|
||||||
! else:
|
! 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)
|
! 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 :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:)
|
||||||
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:)
|
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)
|
call wall_time(wall0)
|
||||||
|
|
||||||
PROVIDE N_int
|
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
|
if(Ne(2) .lt. 3) then
|
||||||
|
|
||||||
no_aaa_contraction = 0.d0
|
no_aaa_contraction_v0 = 0.d0
|
||||||
|
|
||||||
else
|
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 p1 = 1, mo_num
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
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 p1 = 1, mo_num
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -736,7 +736,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
|
|||||||
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
|
||||||
@ -776,7 +776,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
|
|||||||
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$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 p1 = 1, mo_num
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
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 p1 = 1, mo_num
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -955,7 +955,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
|
|||||||
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
|
||||||
@ -995,7 +995,7 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
|
|||||||
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p2 = 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
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$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(tmpval_1, tmpval_2)
|
||||||
deallocate(tmpvec_1, tmpvec_2, tmpvec_3)
|
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 PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (h1, h2, p1, p2) &
|
!$OMP PRIVATE (h1, h2, p1, p2) &
|
||||||
!$OMP SHARED (no_aaa_contraction, mo_num)
|
!$OMP SHARED (no_aaa_contraction_v0, mo_num)
|
||||||
|
|
||||||
!$OMP DO
|
!$OMP DO
|
||||||
do h1 = 1, mo_num
|
do h1 = 1, mo_num
|
||||||
do h2 = 1, mo_num
|
do h2 = 1, mo_num
|
||||||
do p1 = 1, mo_num
|
do p1 = 1, mo_num
|
||||||
do p2 = p1, 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
|
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 h2 = 1, mo_num
|
||||||
do p1 = 2, mo_num
|
do p1 = 2, mo_num
|
||||||
do p2 = 1, p1-1
|
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
|
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 h2 = h1+1, mo_num
|
||||||
do p1 = 2, mo_num
|
do p1 = 2, mo_num
|
||||||
do p2 = 1, p1-1
|
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
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print*,' Wall time for no_aaa_contraction', wall1-wall0
|
print*,' Wall time for no_aaa_contraction_v0', wall1-wall0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -1519,3 +1520,503 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_num)]
|
||||||
|
|
||||||
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, ii, h1, p1, h2, p2, ipoint
|
||||||
|
integer :: Ne(2)
|
||||||
|
double precision :: wall0, wall1
|
||||||
|
integer, allocatable :: occ(:,:)
|
||||||
|
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||||
|
double precision, allocatable :: tmp_2d(:,:), tmp_3d(:,:,:)
|
||||||
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:)
|
||||||
|
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:)
|
||||||
|
|
||||||
|
print*,' Providing no_aaa_contraction ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
PROVIDE N_int
|
||||||
|
|
||||||
|
allocate(occ(N_int*bit_kind_size,2))
|
||||||
|
allocate(key_i_core(N_int,2))
|
||||||
|
|
||||||
|
if(core_tc_op) then
|
||||||
|
do i = 1, N_int
|
||||||
|
key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
|
||||||
|
key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
|
||||||
|
enddo
|
||||||
|
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
|
||||||
|
else
|
||||||
|
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(Ne(2) .lt. 3) then
|
||||||
|
|
||||||
|
no_aaa_contraction = 0.d0
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
!$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
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|||||||
@ -21,6 +21,7 @@ program tc_bi_ortho
|
|||||||
!call test_no()
|
!call test_no()
|
||||||
call test_no_aba()
|
call test_no_aba()
|
||||||
call test_no_aab()
|
call test_no_aab()
|
||||||
|
call test_no_aaa()
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine test_h_u0
|
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
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user