PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity

Safe lapack calls with int32

Browse Source
This commit is contained in:
Anthony Scemama 2019-11-21 09:56:30 +01:00
parent 4fa043f9af
commit fe56579ae4
1 changed files with 20 additions and 15 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

33
src/utils/linear_algebra.irp.f
View File

@ -26,7 +26,8 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
lwork = -1 lwork = -1
call dgesvd('A','A', m, n, A_tmp, LDA, & call dgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info) D, U, LDU, Vt, LDVt, work, lwork, info)
lwork = int(work(1)) ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
lwork = max(int(work(1)), 5*MIN(M,N))
deallocate(work) deallocate(work)
allocate(work(lwork)) allocate(work(lwork))
@ -129,22 +130,23 @@ subroutine ortho_qr(A,LDA,m,n)
! !
! LDA : leftmost dimension of A ! LDA : leftmost dimension of A
! !
! n : Number of rows of A ! m : Number of rows of A
! !
! m : Number of columns of A ! n : Number of columns of A
! !
END_DOC END_DOC
integer, intent(in) :: m,n, LDA integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n) double precision, intent(inout) :: A(LDA,n)
integer :: lwork, info integer :: LWORK, INFO
double precision, allocatable :: TAU(:), WORK(:) double precision, allocatable :: TAU(:), WORK(:)
allocate (TAU(n), WORK(1)) allocate (TAU(min(m,n)), WORK(1))
LWORK=-1 LWORK=-1
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO ) call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
LWORK=int(WORK(1)) ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK=max(n,int(WORK(1)))
deallocate(WORK) deallocate(WORK)
allocate(WORK(LWORK)) allocate(WORK(LWORK))
@ -152,7 +154,8 @@ subroutine ortho_qr(A,LDA,m,n)
LWORK=-1 LWORK=-1
call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO) call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
LWORK=int(WORK(1)) ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK=max(n,int(WORK(1)))
deallocate(WORK) deallocate(WORK)
allocate(WORK(LWORK)) allocate(WORK(LWORK))
@ -323,7 +326,7 @@ subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
print *, info, ': SVD failed' print *, info, ': SVD failed'
stop stop
endif endif
lwork = int(work(1)) LWORK=max(5*min(m,n),int(WORK(1)))
deallocate(work) deallocate(work)
allocate(work(lwork)) allocate(work(lwork))
call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info) call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info)
@ -411,8 +414,8 @@ subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
! print*,'n = ',n ! print*,'n = ',n
A=H A=H
lwork = max(1000,2*n*n + 6*n+ 1) lwork = 1
liwork = max(5*n + 3,1000) liwork = 1
allocate (work(lwork),iwork(liwork)) allocate (work(lwork),iwork(liwork))
lwork = -1 lwork = -1
@ -423,8 +426,9 @@ subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value' print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value'
stop 2 stop 2
endif endif
lwork = int( work( 1 ) ) ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
liwork = iwork(1) LWORK = max(int(work(1)), 2*n*n + 6*n+ 1)
liwork = max(iwork(1), 5*n + 3)
deallocate (work,iwork) deallocate (work,iwork)
allocate (work(lwork),iwork(liwork)) allocate (work(lwork),iwork(liwork))
@ -475,7 +479,7 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
allocate(A(nmax,n),eigenvalues(n)) allocate(A(nmax,n),eigenvalues(n))
A=H A=H
lwork = 2*n*n + 6*n+ 1 lwork = 1
allocate (work(lwork)) allocate (work(lwork))
lwork = -1 lwork = -1
@ -485,7 +489,8 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value' print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
stop 2 stop 2
endif endif
lwork = int( work( 1 ) ) ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK = max(int(work(1)), 2*n*n + 6*n+ 1)
deallocate (work) deallocate (work)
allocate (work(lwork)) allocate (work(lwork))