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Remove QR for CSFs because it does not work.
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v1j4y
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@ -1133,102 +1133,103 @@ subroutine ortho_svd(A,LDA,m,n)
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end
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subroutine ortho_qr_withB(A,LDA,B,m,n)
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implicit none
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BEGIN_DOC
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! Orthogonalization using Q.R factorization
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!
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! A : Overlap Matrix
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!
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! LDA : leftmost dimension of A
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!
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! m : Number of rows of A
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!
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! n : Number of columns of A
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!
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! B : Output orthogonal basis
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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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double precision, intent(inout) :: B(LDA,n)
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! QR to orthonormalize CSFs does not work :-(
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!subroutine ortho_qr_withB(A,LDA,B,m,n)
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! implicit none
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! BEGIN_DOC
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! ! Orthogonalization using Q.R factorization
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! !
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! ! A : Overlap Matrix
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! !
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! ! LDA : leftmost dimension of A
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! !
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! ! m : Number of rows of A
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! !
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! ! n : Number of columns of A
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! !
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! ! B : Output orthogonal basis
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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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! double precision, intent(inout) :: B(LDA,n)
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!
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! integer :: LWORK, INFO
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! integer, allocatable :: jpvt(:)
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! double precision, allocatable :: TAU(:), WORK(:)
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! double precision, allocatable :: C(:,:)
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! double precision :: norm
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! integer :: i,j
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!
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! allocate (TAU(min(m,n)), WORK(1))
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! allocate (jpvt(n))
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! !print *," In function ortho"
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! B = A
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!
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! jpvt(1:n)=1
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!
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! LWORK=-1
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! call dgeqp3( m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
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!
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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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!
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! deallocate(WORK)
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! allocate(WORK(LWORK))
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! call dgeqp3(m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
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! print *,A
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! print *,jpvt
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! deallocate(WORK,TAU)
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! !stop
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!
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! !LWORK=-1
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! !call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
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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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!
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! !deallocate(WORK)
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! !allocate(WORK(LWORK))
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! !call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
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!
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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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! !! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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! !LWORK=max(n,int(WORK(1)))
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!
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! !deallocate(WORK)
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! !allocate(WORK(LWORK))
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! !call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
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! !
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! !allocate(C(LDA,n))
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! !call dgemm('N','N',m,n,n,1.0d0,B,LDA,A,LDA,0.0d0,C,LDA)
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! !norm = 0.0d0
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! !B = 0.0d0
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! !!print *,C
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! !do i=1,m
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! ! norm = 0.0d0
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! ! do j=1,n
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! ! norm = norm + C(j,i)*C(j,i)
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! ! end do
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! ! norm = 1.0d0/dsqrt(norm)
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! ! do j=1,n
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! ! B(j,i) = C(j,i)
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! ! end do
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! !end do
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! !print *,B
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!
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!
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! !deallocate(WORK,TAU)
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!end
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integer :: LWORK, INFO
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integer, allocatable :: jpvt(:)
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double precision, allocatable :: TAU(:), WORK(:)
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double precision, allocatable :: C(:,:)
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double precision :: norm
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integer :: i,j
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allocate (TAU(min(m,n)), WORK(1))
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allocate (jpvt(n))
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!print *," In function ortho"
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B = A
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jpvt(1:n)=1
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LWORK=-1
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call dgeqp3( m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
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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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call dgeqp3(m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
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print *,A
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print *,jpvt
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deallocate(WORK,TAU)
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!stop
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!LWORK=-1
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!call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
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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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!call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
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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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!! /!\ 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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!call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
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!
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!allocate(C(LDA,n))
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!call dgemm('N','N',m,n,n,1.0d0,B,LDA,A,LDA,0.0d0,C,LDA)
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!norm = 0.0d0
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!B = 0.0d0
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!!print *,C
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!do i=1,m
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! norm = 0.0d0
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! do j=1,n
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! norm = norm + C(j,i)*C(j,i)
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! end do
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! norm = 1.0d0/dsqrt(norm)
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! do j=1,n
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! B(j,i) = C(j,i)
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! end do
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!end do
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!print *,B
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!deallocate(WORK,TAU)
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end
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subroutine ortho_qr_csf(A, LDA, B, m, n) bind(C, name="ortho_qr_csf")
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use iso_c_binding
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integer(c_int32_t), value :: LDA
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integer(c_int32_t), value :: m
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integer(c_int32_t), value :: n
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integer(c_int16_t) :: A(LDA,n)
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integer(c_int16_t) :: B(LDA,n)
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call ortho_qr_withB(A,LDA,B,m,n)
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end subroutine ortho_qr_csf
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!subroutine ortho_qr_csf(A, LDA, B, m, n) bind(C, name="ortho_qr_csf")
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! use iso_c_binding
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! integer(c_int32_t), value :: LDA
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! integer(c_int32_t), value :: m
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! integer(c_int32_t), value :: n
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! integer(c_int16_t) :: A(LDA,n)
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! integer(c_int16_t) :: B(LDA,n)
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! call ortho_qr_withB(A,LDA,B,m,n)
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!end subroutine ortho_qr_csf
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subroutine ortho_qr(A,LDA,m,n)
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implicit none
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