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Combine calculation of Left & RIGHT MOs in r

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This commit is contained in:
Abdallah Ammar 2024-08-08 11:39:42 +02:00
parent dee440747f
commit 84445aa591
5 changed files with 246 additions and 116 deletions
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56
plugins/local/bi_ort_ints/bi_ort_ints.irp.f
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@ -17,12 +17,14 @@ program bi_ort_ints
! call test_3e
! call test_5idx
! call test_5idx2
call test_4idx()
! call test_4idx()
!call test_4idx_n4()
!call test_4idx2()
!call test_5idx2
!call test_5idx
call test_mos_in_r()
end
subroutine test_5idx2
@ -472,4 +474,56 @@ subroutine test_4idx()
return
end
! ---
subroutine test_mos_in_r()
implicit none
integer :: i, j
double precision :: err_tot, nrm_tot, err_loc, acc_thr
PROVIDE mos_l_in_r_array_transp_old mos_r_in_r_array_transp_old
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
acc_thr = 1d-12
err_tot = 0.d0
nrm_tot = 0.d0
do i = 1, mo_num
do j = 1, n_points_final_grid
err_loc = dabs(mos_l_in_r_array_transp_old(j,i) - mos_l_in_r_array_transp(j,i))
if(err_loc > acc_thr) then
print*, " error on", j, i
print*, " old res", mos_l_in_r_array_transp_old(j,i)
print*, " new res", mos_l_in_r_array_transp (j,i)
stop
endif
err_tot = err_tot + err_loc
nrm_tot = nrm_tot + dabs(mos_l_in_r_array_transp_old(j,i))
enddo
enddo
print *, ' absolute accuracy on mos_l_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
err_tot = 0.d0
nrm_tot = 0.d0
do i = 1, mo_num
do j = 1, n_points_final_grid
err_loc = dabs(mos_r_in_r_array_transp_old(j,i) - mos_r_in_r_array_transp(j,i))
if(err_loc > acc_thr) then
print*, " error on", j, i
print*, " old res", mos_r_in_r_array_transp_old(j,i)
print*, " new res", mos_r_in_r_array_transp (j,i)
stop
endif
err_tot = err_tot + err_loc
nrm_tot = nrm_tot + dabs(mos_r_in_r_array_transp_old(j,i))
enddo
enddo
print *, ' absolute accuracy on mos_r_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
return
end
! ---

2
plugins/local/bi_ort_ints/no_dressing.irp.f
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@ -710,6 +710,8 @@ BEGIN_PROVIDER [double precision, noL_0e]
endif
print*, " noL_0e =", noL_0e
END_PROVIDER
! ---

165
plugins/local/bi_ortho_mos/bi_ort_mos_in_r.irp.f
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@ -1,135 +1,70 @@
! TODO: left & right MO without duplicate AO calculation
! ---
BEGIN_PROVIDER[double precision, mos_r_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid, mo_num)]
&BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith RIGHT mo on the jth grid point
!
! mos_l_in_r_array_transp(i,j) = value of the jth left-mo on the ith grid point
! mos_r_in_r_array_transp(i,j) = value of the jth right-mo on the ith grid point
!
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, r, mos_array) &
!$OMP SHARED (mos_r_in_r_array, n_points_final_grid, mo_num, final_grid_points)
integer :: i
double precision :: tt0, tt1, tt2, tt3
double precision :: r(3)
double precision, allocatable :: aos_r(:,:)
call cpu_time(tt0)
allocate(aos_r(ao_num,n_points_final_grid))
! provide everything required before OpenMP
r(1) = final_grid_points(1,1)
r(2) = final_grid_points(2,1)
r(3) = final_grid_points(3,1)
call give_all_aos_at_r(r, aos_r(1,1))
call cpu_time(tt2)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, r) &
!$OMP SHARED(n_points_final_grid, final_grid_points, aos_r)
!$OMP DO
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_r_at_r(r, mos_array)
do j = 1, mo_num
mos_r_in_r_array(j,i) = mos_array(j)
enddo
call give_all_aos_at_r(r, aos_r(1,i))
enddo
!$OMP END PARALLEL DO
END_PROVIDER
!$OMP END DO
!$OMP END PARALLEL
! ---
call cpu_time(tt3)
write(*,"(A,2X,F15.7)") ' wall time for AOs on r (sec) = ', (tt3 - tt2)
BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
BEGIN_DOC
! mos_r_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
END_DOC
call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
1.d0, &
aos_r(1,1), ao_num, &
mo_l_coef(1,1), ao_num, &
0.d0, &
mos_l_in_r_array_transp(1,1), n_points_final_grid)
implicit none
integer :: i,j
call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
1.d0, &
aos_r(1,1), ao_num, &
mo_r_coef(1,1), ao_num, &
0.d0, &
mos_r_in_r_array_transp(1,1), n_points_final_grid)
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_r_in_r_array_transp(i,j) = mos_r_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---
subroutine give_all_mos_r_at_r(r, mos_r_array)
BEGIN_DOC
! mos_r_array(i) = ith RIGHT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_r_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_r_coef_transp, mo_num, aos_array, 1, 0.d0, mos_r_array, 1)
end subroutine give_all_mos_r_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith LEFT mo on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,mos_array,j) &
!$OMP SHARED(mos_l_in_r_array,n_points_final_grid,mo_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_l_at_r(r, mos_array)
do j = 1, mo_num
mos_l_in_r_array(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---
subroutine give_all_mos_l_at_r(r, mos_l_array)
BEGIN_DOC
! mos_l_array(i) = ith LEFT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_l_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_l_coef_transp, mo_num, aos_array, 1, 0.d0, mos_l_array, 1)
end subroutine give_all_mos_l_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,mo_num)]
BEGIN_DOC
! mos_l_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
END_DOC
implicit none
integer :: i, j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_l_in_r_array_transp(i,j) = mos_l_in_r_array(j,i)
enddo
enddo
deallocate(aos_r)
call cpu_time(tt1)
write(*,"(A,2X,F15.7)") ' wall time for mos_l_in_r_array_transp & mos_r_in_r_array_transp (sec) = ', (tt1 - tt0)
END_PROVIDER

137
plugins/local/bi_ortho_mos/bi_ort_mos_in_r_old.irp.f Normal file
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@ -0,0 +1,137 @@
! TODO: left & right MO without duplicate AO calculation
! ---
BEGIN_PROVIDER[double precision, mos_r_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith RIGHT mo on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, r, mos_array) &
!$OMP SHARED (mos_r_in_r_array, n_points_final_grid, mo_num, final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_r_at_r(r, mos_array)
do j = 1, mo_num
mos_r_in_r_array(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---
BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp_old, (n_points_final_grid, mo_num)]
BEGIN_DOC
! mos_r_in_r_array_transp_old(i,j) = value of the jth mo on the ith grid point
END_DOC
implicit none
integer :: i,j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_r_in_r_array_transp_old(i,j) = mos_r_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---
subroutine give_all_mos_r_at_r(r, mos_r_array)
BEGIN_DOC
! mos_r_array(i) = ith RIGHT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_r_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_r_coef_transp, mo_num, aos_array, 1, 0.d0, mos_r_array, 1)
end subroutine give_all_mos_r_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith LEFT mo on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,mos_array,j) &
!$OMP SHARED(mos_l_in_r_array,n_points_final_grid,mo_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_l_at_r(r, mos_array)
do j = 1, mo_num
mos_l_in_r_array(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---
subroutine give_all_mos_l_at_r(r, mos_l_array)
BEGIN_DOC
! mos_l_array(i) = ith LEFT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_l_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_l_coef_transp, mo_num, aos_array, 1, 0.d0, mos_l_array, 1)
end subroutine give_all_mos_l_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp_old, (n_points_final_grid,mo_num)]
BEGIN_DOC
! mos_l_in_r_array_transp_old(i,j) = value of the jth mo on the ith grid point
END_DOC
implicit none
integer :: i, j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_l_in_r_array_transp_old(i,j) = mos_l_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---

2
plugins/local/tc_bi_ortho/tc_utils.irp.f
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@ -8,6 +8,8 @@ subroutine write_tc_energy()
double precision :: E_1e, E_2e, E_3e
double precision, allocatable :: E_TC_tmp(:), E_1e_tmp(:), E_2e_tmp(:), E_3e_tmp(:)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
! GS
! ---