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Finished optimizing 5idx
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Anthony Scemama 2023-06-02 11:08:30 +02:00
parent 00bd8e2fcc
commit b2c005eccb
2 changed files with 87 additions and 150 deletions
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102
src/bi_ort_ints/bi_ort_ints.irp.f
View File

@ -60,60 +60,60 @@ subroutine test_5idx
do l = 1, mo_num do l = 1, mo_num
do m = 1, mo_num do m = 1, mo_num
! new = three_e_5_idx_direct_bi_ort(m,l,j,k,i) new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref) contrib = dabs(new - ref)
! accu += contrib accu += contrib
! if(contrib .gt. 1.d-10)then if(contrib .gt. 1.d-10)then
! print*,'direct' print*,'direct'
! print*,i,k,j,l,m print*,i,k,j,l,m
! print*,ref,new,contrib print*,ref,new,contrib
! stop stop
! endif endif
new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'exch12'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
! !
! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref) contrib = dabs(new - ref)
! accu += contrib accu += contrib
! if(contrib .gt. 1.d-10)then if(contrib .gt. 1.d-10)then
! print*,'exch12' print*,'cycle1'
! print*,i,k,j,l,m print*,i,k,j,l,m
! print*,ref,new,contrib print*,ref,new,contrib
! stop stop
! endif endif
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i) ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref) contrib = dabs(new - ref)
! accu += contrib accu += contrib
! if(contrib .gt. 1.d-10)then if(contrib .gt. 1.d-10)then
! print*,'cycle1' print*,'cycle2'
! print*,i,k,j,l,m print*,i,k,j,l,m
! print*,ref,new,contrib print*,ref,new,contrib
! stop stop
! endif endif
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i) ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref) contrib = dabs(new - ref)
! accu += contrib accu += contrib
! if(contrib .gt. 1.d-10)then if(contrib .gt. 1.d-10)then
! print*,'cycle2' print*,'exch23'
! print*,i,k,j,l,m print*,i,k,j,l,m
! print*,ref,new,contrib print*,ref,new,contrib
! stop stop
! endif endif
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch23'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i) new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i) ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)

135
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -1,7 +1,11 @@
! --- ! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)] &BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
! !
@ -16,18 +20,22 @@
integer :: i, j, k, m, l integer :: i, j, k, m, l
double precision :: wall1, wall0 double precision :: wall1, wall0
integer :: ipoint integer :: ipoint
double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:) double precision, allocatable :: grad_mli(:,:,:), orb_mat(:,:,:)
double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:) double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num)) double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num)) double precision, allocatable :: tmp_mat(:,:,:,:)
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num)) allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
allocate(grad_mli(n_points_final_grid,mo_num,mo_num)) allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
allocate(orb_mat(n_points_final_grid,mo_num,mo_num)) allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
print *, ' Providing the three_e_5_idx_direct_bi_ort ...' print *, ' Providing the three_e_5_idx_bi_ort ...'
call wall_time(wall0) call wall_time(wall0)
do m = 1, mo_num do m = 1, mo_num
@ -38,7 +46,8 @@
!$OMP SHARED (m,mo_num,n_points_final_grid, & !$OMP SHARED (m,mo_num,n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$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 int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP m2grad_r, m2grad_l, grad_mli, tmp_mat, orb_mat) !$OMP rm_grad_ik, lm_grad_ik, rk_grad_im, lk_grad_mi, &
!$OMP grad_mli, tmp_mat, orb_mat)
!$OMP DO COLLAPSE(2) !$OMP DO COLLAPSE(2)
do i=1,mo_num do i=1,mo_num
do l=1,mo_num do l=1,mo_num
@ -51,13 +60,21 @@
orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i) orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
m2grad_l(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint) lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
m2grad_l(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint) lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
m2grad_l(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint) lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
m2grad_r(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
m2grad_r(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
m2grad_r(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
enddo enddo
enddo enddo
@ -84,8 +101,8 @@
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, & call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
m2grad_l, 3*n_points_final_grid, & lm_grad_ik, 3*n_points_final_grid, &
m2grad_r, 3*n_points_final_grid, 0.d0, & rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num) tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,l) !$OMP PARALLEL DO PRIVATE(i,j,k,l)
@ -101,83 +118,6 @@
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
enddo
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: wall1, wall0
integer :: ipoint
double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
double precision, allocatable :: tmp_mat(:,:,:,:)
allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
print *, ' Providing the three_e_5_idx_cycle_bi_ort ...'
call wall_time(wall0)
do m = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,l,ipoint) &
!$OMP SHARED (m,mo_num,n_points_final_grid, &
!$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 rk_grad_im, rm_grad_ik, lk_grad_mi, lm_grad_ik, tmp_mat)
!$OMP DO COLLAPSE(2)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, & call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
lk_grad_mi, 3*n_points_final_grid, & lk_grad_mi, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, & rm_grad_ik, 3*n_points_final_grid, 0.d0, &
@ -237,14 +177,11 @@ END_PROVIDER
enddo enddo
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_bi_ort', wall1 - wall0 print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
END_PROVIDER END_PROVIDER
! ---