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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

Isolated SVD routine

This commit is contained in:
Anthony Scemama 2015-11-27 10:15:46 +01:00
parent 4855837019
commit 7f4634e49b
3 changed files with 50 additions and 19 deletions

1
ocaml/.gitignore vendored
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@ -13,6 +13,7 @@ qp_basis_clean.native
qp_create_ezfio_from_xyz
qp_create_ezfio_from_xyz.native
qp_edit
qp_edit.ml
qp_edit.native
qp_print
qp_print.native

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@ -59,6 +59,8 @@
enddo
enddo
!$OMP END PARALLEL DO
! Check for linear dependencies in the basis set
END_PROVIDER

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@ -1,3 +1,48 @@
subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
implicit none
BEGIN_DOC
! Compute A = U.D.Vt
!
! LDx : leftmost dimension of x
!
! Dimsneion of A is m x n
!
END_DOC
integer, intent(in) :: LDA, LDU, LDVt, m, n
double precision, intent(in) :: A(LDA,n)
double precision, intent(out) :: U(LDU,n)
double precision,intent(out) :: Vt(LDVt,n)
double precision,intent(out) :: D(n)
double precision,allocatable :: work(:)
integer :: info, lwork, i, j, k
double precision,allocatable :: A_tmp(:,:)
allocate (A_tmp(LDA,n))
A_tmp = A
! Find optimal size for temp arrays
allocate(work(1))
lwork = -1
call dgesvd('A','A', n, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
lwork = work(1)
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', n, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
deallocate(work,A_tmp)
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
end
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
implicit none
BEGIN_DOC
@ -29,24 +74,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D, work
integer :: info, lwork, i, j, k
double precision,allocatable :: overlap_tmp(:,:)
allocate (overlap_tmp(lda,n))
overlap_tmp = overlap
allocate(work(1))
lwork = -1
call dgesvd('A','A', n, n, overlap_tmp, lda, &
D, U, ldc, Vt, lda, work, lwork, info)
lwork = work(1)
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', n, n, overlap_tmp, lda, &
D, U, ldc, Vt, lda, work, lwork, info)
deallocate(work,overlap_tmp)
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S_half,U,D,Vt,n,C,m) &