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4712836349
QuantumPackage/src/tc_bi_ortho/normal_ordered.irp.f
Abdallah Ammar 4712836349 normal ordering: aba-DGEMM OK
2023-06-05 11:17:08 +02:00

656 lines
25 KiB
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! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! Normal ordering of the three body interaction on the HF density
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i, h1, p1, h2, p2
integer :: hh1, hh2, pp1, pp2
integer :: Ne(2)
double precision :: hthree_aaa, hthree_aab
double precision :: wall0, wall1
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
print*,' Providing normal_two_body_bi_orth ...'
call wall_time(wall0)
if(read_tc_norm_ord) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
read(11) normal_two_body_bi_orth
close(11)
else
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
! opposite spin double excitations : s1 /= s2
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, &
!$OMP no_aba_contraction)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb
h1 = list_act(hh1)
do pp1 = 1, n_act_orb
p1 = list_act(pp1)
do hh2 = 1, n_act_orb
h2 = list_act(hh2)
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
! with opposite spin contributions
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
! 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
! with opposite spin contributions
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
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) + 0.5d0*(hthree_aab + hthree_aaa)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate( occ )
deallocate( key_i_core )
endif
if(write_tc_norm_ord.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="write")
call ezfio_set_work_empty(.False.)
write(11) normal_two_body_bi_orth
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(wall1)
print*,' Wall time for normal_two_body_bi_orth ', wall1-wall0
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_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
! ---
BEGIN_PROVIDER [ double precision, no_aba_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_3d(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:)
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:)
print*,' Providing no_aba_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
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpval_2(n_points_final_grid))
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)
! 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, 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
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
! to avoid tmp(N^4)
do p1 = 1, mo_num
! to minimize the number of operations
!$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
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, tmp2(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$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
!$OMP END PARALLEL DO
enddo ! p1
enddo ! h1
enddo ! i
! purely open-shell part
if(Ne(2) < Ne(1)) then
do ii = Ne(2) + 1, Ne(1)
i = occ(ii,1)
do h1 = 1, mo_num
!$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, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmp1)
!$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
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)
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2)
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
! ---
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