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opt in 1e-Jast & fixed bug in pseudo_inv
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AbdAmmar 2024-01-26 19:50:18 +01:00
parent 8018440410
commit cc334b34b7
3 changed files with 85 additions and 93 deletions
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81
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
View File

@ -127,8 +127,8 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
integer :: info, n_svd, LWORK integer :: info, n_svd, LWORK
double precision :: g double precision :: g
double precision :: t0, t1 double precision :: t0, t1
double precision :: cutoff_svd double precision :: cutoff_svd, D1_inv
double precision, allocatable :: A(:,:,:,:), b(:,:) double precision, allocatable :: A(:,:,:,:), b(:)
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:) double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: u1e_tmp(:), tmp(:,:,:) double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:) double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
@ -140,7 +140,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
PROVIDE mo_coef PROVIDE mo_coef
cutoff_svd = 5d-8 cutoff_svd = 1d-10
call wall_time(t0) call wall_time(t0)
print*, ' PROVIDING the representation of 1e-Jastrow in AOs x AOs ... ' print*, ' PROVIDING the representation of 1e-Jastrow in AOs x AOs ... '
@ -175,31 +175,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
! --- --- --- ! --- --- ---
! get A ! get A
!!$OMP PARALLEL & allocate(tmp(n_points_final_grid,ao_num,ao_num))
!!$OMP DEFAULT (NONE) &
!!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
!!$OMP SHARED (n_points_final_grid, ao_num, &
!!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A)
!!$OMP DO COLLAPSE(2)
!do k = 1, ao_num
! do l = 1, ao_num
! kl = (k-1)*ao_num + l
! do i = 1, ao_num
! do j = 1, ao_num
! ij = (i-1)*ao_num + j
! A(ij,kl) = 0.d0
! do ipoint = 1, n_points_final_grid
! A(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
! * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
! enddo
! enddo
! enddo
! enddo
!enddo
!!$OMP END DO
!!$OMP END PARALLEL
allocate(tmp(ao_num,ao_num,n_points_final_grid))
allocate(A(ao_num,ao_num,ao_num,ao_num)) allocate(A(ao_num,ao_num,ao_num,ao_num))
!$OMP PARALLEL & !$OMP PARALLEL &
@ -210,47 +186,41 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num & , tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
, 0.d0, A(1,1,1,1), ao_num*ao_num) , 0.d0, A(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
! --- --- --- ! --- --- ---
! get b ! get b
allocate(b(ao_num,ao_num)) allocate(b(ao_num*ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, u1e_tmp, b)
!$OMP DO COLLAPSE(2)
do i = 1, ao_num
do j = 1, ao_num
b(j,i) = 0.d0
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
b(j,i) = b(j,i) + final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) * u1e_tmp(ipoint) u1e_tmp(ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * u1e_tmp(ipoint)
enddo enddo
enddo
enddo call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
!$OMP END DO !call dgemm( "T", "N", ao_num*ao_num, 1, n_points_final_grid, 1.d0 &
!$OMP END PARALLEL ! , tmp(1,1,1), n_points_final_grid, u1e_tmp(1), n_points_final_grid &
! , 0.d0, b(1), ao_num*ao_num)
deallocate(u1e_tmp) deallocate(u1e_tmp)
deallocate(tmp)
! --- --- --- ! --- --- ---
! solve Ax = b ! solve Ax = b
!call get_pseudo_inverse(A, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A_inv, ao_num*ao_num, cutoff_svd) ! double precision, allocatable :: A_inv(:,:,:,:)
! allocate(A_inv(ao_num,ao_num,ao_num,ao_num))
! call get_pseudo_inverse(A(1,1,1,1), ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A_inv(1,1,1,1), ao_num*ao_num, cutoff_svd)
! A = A_inv
allocate(D(ao_num*ao_num), U(ao_num*ao_num,ao_num*ao_num), Vt(ao_num*ao_num,ao_num*ao_num)) allocate(D(ao_num*ao_num), U(ao_num*ao_num,ao_num*ao_num), Vt(ao_num*ao_num,ao_num*ao_num))
@ -275,15 +245,21 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
deallocate(work) deallocate(work)
if(D(1) .lt. 1d-14) then
print*, ' largest singular value is very small:', D(1)
n_svd = 1
else
n_svd = 0 n_svd = 0
D1_inv = 1.d0 / D(1)
do ij = 1, ao_num*ao_num do ij = 1, ao_num*ao_num
if(D(ij)/D(1) > cutoff_svd) then if(D(ij)*D1_inv > cutoff_svd) then
D(ij) = 1.d0 / D(ij) D(ij) = 1.d0 / D(ij)
n_svd = n_svd + 1 n_svd = n_svd + 1
else else
D(ij) = 0.d0 D(ij) = 0.d0
endif endif
enddo enddo
endif
print*, ' n_svd = ', n_svd print*, ' n_svd = ', n_svd
!$OMP PARALLEL & !$OMP PARALLEL &
@ -310,7 +286,10 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
! --- ! ---
! coef_fit = A_inv x b ! coef_fit = A_inv x b
call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A(1,1,1,1), ao_num*ao_num, b(1,1), 1, 0.d0, coef_fit(1,1), 1) call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A(1,1,1,1), ao_num*ao_num, b(1), 1, 0.d0, coef_fit(1,1), 1)
!call dgemm( "N", "N", ao_num*ao_num, 1, ao_num*ao_num, 1.d0 &
! , A(1,1,1,1), ao_num*ao_num, b(1), ao_num*ao_num &
! , 0.d0, coef_fit(1,1), ao_num*ao_num)
deallocate(A, b) deallocate(A, b)

35
plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
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@ -1232,8 +1232,8 @@ subroutine test_fit_coef_inv()
integer :: n_svd, info, lwork, mn integer :: n_svd, info, lwork, mn
double precision :: t1, t2 double precision :: t1, t2
double precision :: accu, norm, diff double precision :: accu, norm, diff
double precision :: cutoff_svd double precision :: cutoff_svd, D1_inv
double precision, allocatable :: A1(:,:), A1_inv(:,:) double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:) double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:) double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
@ -1285,7 +1285,7 @@ subroutine test_fit_coef_inv()
call wall_time(t1) call wall_time(t1)
allocate(tmp(ao_num,ao_num,n_points_final_grid)) allocate(tmp(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) & !$OMP PRIVATE (i, j, ipoint) &
@ -1294,7 +1294,7 @@ subroutine test_fit_coef_inv()
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo enddo
enddo enddo
enddo enddo
@ -1303,8 +1303,8 @@ subroutine test_fit_coef_inv()
allocate(A2(ao_num,ao_num,ao_num,ao_num)) allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num & , tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
, 0.d0, A2(1,1,1,1), ao_num*ao_num) , 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp) deallocate(tmp)
@ -1312,6 +1312,8 @@ subroutine test_fit_coef_inv()
call wall_time(t2) call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0 print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
allocate(A1_tmp(ao_num*ao_num,ao_num*ao_num))
A1_tmp = A1
allocate(A2_tmp(ao_num,ao_num,ao_num,ao_num)) allocate(A2_tmp(ao_num,ao_num,ao_num,ao_num))
A2_tmp = A2 A2_tmp = A2
@ -1322,7 +1324,8 @@ subroutine test_fit_coef_inv()
allocate(work(1)) allocate(work(1))
lwork = -1 lwork = -1
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num & call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A1_tmp(1,1), ao_num*ao_num &
!call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num &
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info) , D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
if(info /= 0) then if(info /= 0) then
print *, info, ': SVD failed' print *, info, ': SVD failed'
@ -1333,7 +1336,8 @@ subroutine test_fit_coef_inv()
deallocate(work) deallocate(work)
allocate(work(lwork)) allocate(work(lwork))
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num & call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A1_tmp(1,1), ao_num*ao_num &
!call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num &
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info) , D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
if(info /= 0) then if(info /= 0) then
print *, info, ':: SVD failed' print *, info, ':: SVD failed'
@ -1344,8 +1348,9 @@ subroutine test_fit_coef_inv()
deallocate(work) deallocate(work)
n_svd = 0 n_svd = 0
D1_inv = 1.d0 / D(1)
do ij = 1, ao_num*ao_num do ij = 1, ao_num*ao_num
if(D(ij)/D(1) > cutoff_svd) then if(D(ij)*D1_inv > cutoff_svd) then
D(ij) = 1.d0 / D(ij) D(ij) = 1.d0 / D(ij)
n_svd = n_svd + 1 n_svd = n_svd + 1
else else
@ -1416,12 +1421,12 @@ subroutine test_fit_coef_inv()
ij = (i-1)*ao_num + j ij = (i-1)*ao_num + j
diff = dabs(A2_inv(j,i,l,k) - A1_inv(ij,kl)) diff = dabs(A2_inv(j,i,l,k) - A1_inv(ij,kl))
!if(diff .gt. cutoff_svd) then if(diff .gt. cutoff_svd) then
! print *, ' problem in A2_inv on:', i, i, l, k print *, ' problem in A2_inv on:', i, i, l, k
! print *, ' A1_inv :', A1_inv(ij,kl) print *, ' A1_inv :', A1_inv(ij,kl)
! print *, ' A2_inv :', A2_inv(j,i,l,k) print *, ' A2_inv :', A2_inv(j,i,l,k)
! stop stop
!endif endif
accu += diff accu += diff
norm += dabs(A1_inv(ij,kl)) norm += dabs(A1_inv(ij,kl))

26
src/utils/linear_algebra.irp.f
View File

@ -1335,6 +1335,7 @@ subroutine get_pseudo_inverse(A, LDA, m, n, C, LDC, cutoff)
integer :: info, lwork integer :: info, lwork
integer :: i, j, k, n_svd integer :: i, j, k, n_svd
double precision :: D1_inv
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:) double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:)
allocate (D(n),U(m,n),Vt(n,n),work(1),A_tmp(m,n)) allocate (D(n),U(m,n),Vt(n,n),work(1),A_tmp(m,n))
@ -1358,15 +1359,22 @@ subroutine get_pseudo_inverse(A, LDA, m, n, C, LDC, cutoff)
stop 1 stop 1
endif endif
if(D(1) .lt. 1d-14) then
print*, ' largest singular value is very small:', D(1)
n_svd = 1
else
n_svd = 0 n_svd = 0
D1_inv = 1.d0 / D(1)
do i = 1, n do i = 1, n
if(D(i)/D(1) > cutoff) then if(D(i)*D1_inv > cutoff) then
D(i) = 1.d0 / D(i) D(i) = 1.d0 / D(i)
n_svd = n_svd + 1 n_svd = n_svd + 1
else else
D(i) = 0.d0 D(i) = 0.d0
endif endif
enddo enddo
endif
print*, ' n_svd = ', n_svd print*, ' n_svd = ', n_svd
!$OMP PARALLEL & !$OMP PARALLEL &
@ -1384,14 +1392,14 @@ subroutine get_pseudo_inverse(A, LDA, m, n, C, LDC, cutoff)
call dgemm("N", "N", m, n, n_svd, 1.d0, U, m, Vt, n, 0.d0, C, LDC) call dgemm("N", "N", m, n, n_svd, 1.d0, U, m, Vt, n, 0.d0, C, LDC)
!C = 0.d0 ! C = 0.d0
!do i=1,m ! do i=1,m
! do j=1,n ! do j=1,n
! do k=1,n ! do k=1,n
! C(j,i) = C(j,i) + U(i,k) * D(k) * Vt(k,j) ! C(j,i) = C(j,i) + U(i,k) * D(k) * Vt(k,j)
! enddo ! enddo
! enddo ! enddo
!enddo ! enddo
deallocate(U,D,Vt,work,A_tmp) deallocate(U,D,Vt,work,A_tmp)