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no aab //

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This commit is contained in:
Abdallah Ammar 2023-06-10 11:38:41 +02:00
parent d9921922fc
commit 92a72a0968
2 changed files with 243 additions and 10 deletions
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210
src/tc_bi_ortho/normal_ordered_contractions.irp.f
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@ -295,7 +295,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_num)]
BEGIN_PROVIDER [ double precision, no_aab_contraction_v0, (mo_num,mo_num,mo_num,mo_num)]
use bitmasks ! you need to include the bitmasks_module.f90 features
@ -310,7 +310,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:)
double precision, allocatable :: tmp_2d(:,:)
print*,' Providing no_aab_contraction ...'
print*,' Providing no_aab_contraction_v0 ...'
call wall_time(wall0)
PROVIDE N_int
@ -387,7 +387,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
no_aab_contraction_v0(p2,h2,p1,h1) = no_aab_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
enddo
enddo
enddo
@ -435,7 +435,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
!$OMP PARALLEL DO PRIVATE(h2,p2)
do h2 = 1, mo_num
do p2 = 1, mo_num
no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
no_aab_contraction_v0(p2,h2,p1,h1) = no_aab_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
enddo
enddo
!$OMP END PARALLEL DO
@ -449,19 +449,19 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
deallocate(tmpval_1)
deallocate(tmpvec_1)
no_aab_contraction = -0.5d0 * no_aab_contraction
no_aab_contraction_v0 = -0.5d0 * no_aab_contraction_v0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (no_aab_contraction, mo_num)
!$OMP SHARED (no_aab_contraction_v0, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
no_aab_contraction(p2,h2,p1,h1) -= no_aab_contraction(p1,h2,p2,h1)
no_aab_contraction_v0(p2,h2,p1,h1) -= no_aab_contraction_v0(p1,h2,p2,h1)
enddo
enddo
enddo
@ -473,7 +473,7 @@ BEGIN_PROVIDER [ double precision, no_aab_contraction, (mo_num,mo_num,mo_num,mo_
do h2 = 1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
no_aab_contraction(p2,h2,p1,h1) = -no_aab_contraction(p1,h2,p2,h1)
no_aab_contraction_v0(p2,h2,p1,h1) = -no_aab_contraction_v0(p1,h2,p2,h1)
enddo
enddo
enddo
@ -485,15 +485,16 @@ BEGIN_PROVIDER [ double precision, no_aab_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_aab_contraction(p2,h2,p1,h1) *= -1.d0
no_aab_contraction_v0(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for no_aab_contraction', wall1-wall0
print*,' Wall time for no_aab_contraction_v0', wall1-wall0
END_PROVIDER
@ -1329,3 +1330,192 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
print*,' Wall time for no_aba_contraction', wall1-wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, no_aab_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(:), tmpvec_1(:,:)
double precision, allocatable :: tmp_2d(:,:)
print*,' Providing no_aab_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) &
!$OMP PRIVATE (ipoint, ii, i, h1, p1, h2, p2, &
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, &
!$OMP tmpval_1, tmpvec_1) &
!$OMP SHARED (n_points_final_grid, mo_num, Ne, occ, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP no_aab_contraction)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmpval_1 = 0.d0
tmpvec_1 = 0.d0
!$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)
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)
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
!$OMP CRITICAL
no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$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) )
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
!$OMP CRITICAL
no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_3d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1)
deallocate(tmpvec_1)
!$OMP END PARALLEL
no_aab_contraction = -0.5d0 * no_aab_contraction
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (no_aab_contraction, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
no_aab_contraction(p2,h2,p1,h1) -= no_aab_contraction(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
no_aab_contraction(p2,h2,p1,h1) = -no_aab_contraction(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num-1
do h2 = h1+1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
no_aab_contraction(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for no_aab_contraction', wall1-wall0
END_PROVIDER
! ---

43
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -20,6 +20,7 @@ program tc_bi_ortho
!call test_no()
call test_no_aba()
call test_no_aab()
end
subroutine test_h_u0
@ -340,3 +341,45 @@ end
! ---
subroutine test_no_aab()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aab_contraction ...'
thr = 1d-8
PROVIDE no_aab_contraction_v0
PROVIDE no_aab_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_aab_contraction (l,k,j,i)
ref = no_aab_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aab_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aab_contraction = ', accu / dble(mo_num)**4
return
end
! ---