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// in Norm_Ord

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This commit is contained in:
Abdallah Ammar 2023-06-10 10:42:32 +02:00
parent ba65e67216
commit 6e31ca280d
1 changed files with 280 additions and 9 deletions
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289
src/tc_bi_ortho/normal_ordered_contractions.irp.f
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@ -1,7 +1,7 @@
! ---
BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_num)]
BEGIN_PROVIDER [ double precision, no_aba_contraction_v0, (mo_num,mo_num,mo_num,mo_num)]
use bitmasks ! you need to include the bitmasks_module.f90 features
@ -16,7 +16,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:)
double precision, allocatable :: tmp_2d(:,:)
print*,' Providing no_aba_contraction ...'
print*,' Providing no_aba_contraction_v0 ...'
call wall_time(wall0)
PROVIDE N_int
@ -102,7 +102,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
@ -153,7 +153,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
@ -220,7 +220,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
@ -270,7 +270,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
@ -285,11 +285,11 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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)
no_aba_contraction_v0 = -0.5d0 * no_aba_contraction_v0
call sum_A_At(no_aba_contraction_v0(1,1,1,1), mo_num*mo_num)
call wall_time(wall1)
print*,' Wall time for no_aba_contraction', wall1-wall0
print*,' Wall time for no_aba_contraction_v0', wall1-wall0
END_PROVIDER
@ -1060,3 +1060,274 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
END_PROVIDER
! ---
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(:,:)
double precision, allocatable :: tmp_2d(:,:)
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
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
!$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, &
!$OMP no_aba_contraction)
allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
!$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) - 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
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
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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) &
- 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
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
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
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_3d, tmp_2d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2)
!$OMP END PARALLEL
allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
! 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_2d, 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)
call wall_time(wall1)
print*,' Wall time for no_aba_contraction', wall1-wall0
END_PROVIDER