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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2f3ce3d59a
@ -292,6 +292,7 @@ subroutine run_slave_main
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print *, 'pt2_e0_denominator', pt2_e0_denominator
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print *, 'pt2_stoch_istate', pt2_stoch_istate
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print *, 'state_average_weight', state_average_weight
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print *, 'selection_weight', selection_weight
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print *, 'Number of threads', nproc_target
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endif
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@ -26,7 +26,8 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
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lwork = -1
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call dgesvd('A','A', m, n, A_tmp, LDA, &
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D, U, LDU, Vt, LDVt, work, lwork, info)
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lwork = int(work(1))
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! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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lwork = max(int(work(1)), 5*MIN(M,N))
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deallocate(work)
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allocate(work(lwork))
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@ -129,22 +130,23 @@ subroutine ortho_qr(A,LDA,m,n)
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!
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! LDA : leftmost dimension of A
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!
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! n : Number of rows of A
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! m : Number of rows of A
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!
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! m : Number of columns of A
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! n : Number of columns of A
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!
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END_DOC
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integer, intent(in) :: m,n, LDA
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double precision, intent(inout) :: A(LDA,n)
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integer :: lwork, info
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integer :: LWORK, INFO
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double precision, allocatable :: TAU(:), WORK(:)
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allocate (TAU(n), WORK(1))
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allocate (TAU(min(m,n)), WORK(1))
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LWORK=-1
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call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
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LWORK=int(WORK(1))
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! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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LWORK=max(n,int(WORK(1)))
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deallocate(WORK)
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allocate(WORK(LWORK))
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@ -152,7 +154,8 @@ subroutine ortho_qr(A,LDA,m,n)
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LWORK=-1
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call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
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LWORK=int(WORK(1))
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! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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LWORK=max(n,int(WORK(1)))
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deallocate(WORK)
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allocate(WORK(LWORK))
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@ -323,7 +326,7 @@ subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
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print *, info, ': SVD failed'
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stop
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endif
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lwork = int(work(1))
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LWORK=max(5*min(m,n),int(WORK(1)))
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deallocate(work)
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allocate(work(lwork))
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call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info)
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@ -411,8 +414,8 @@ subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
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! print*,'n = ',n
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A=H
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lwork = max(1000,2*n*n + 6*n+ 1)
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liwork = max(5*n + 3,1000)
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lwork = 1
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liwork = 1
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allocate (work(lwork),iwork(liwork))
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lwork = -1
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@ -423,8 +426,9 @@ subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
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print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value'
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stop 2
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endif
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lwork = int( work( 1 ) )
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liwork = iwork(1)
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! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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LWORK = max(int(work(1)), 2*n*n + 6*n+ 1)
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liwork = max(iwork(1), 5*n + 3)
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deallocate (work,iwork)
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allocate (work(lwork),iwork(liwork))
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@ -475,7 +479,7 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
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allocate(A(nmax,n),eigenvalues(n))
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A=H
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lwork = 2*n*n + 6*n+ 1
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lwork = 1
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allocate (work(lwork))
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lwork = -1
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@ -485,7 +489,8 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
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print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
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stop 2
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endif
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lwork = int( work( 1 ) )
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! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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LWORK = max(int(work(1)), 2*n*n + 6*n+ 1)
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deallocate (work)
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allocate (work(lwork))
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