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Working on LAPACK gramSchmidt. Not working with naive dgeqrf.
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@ -46,6 +46,24 @@ module cfunctions
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real (kind=C_DOUBLE ),intent(out) :: csftodetmatrix(rowsmax,colsmax)
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end subroutine getCSFtoDETTransformationMatrix
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end interface
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interface
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subroutine gramSchmidt(A, m, n, B) bind(C, name='gramSchmidt')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT32_T),value,intent(in) :: m
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integer(kind=C_INT32_T),value,intent(in) :: n
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real (kind=C_DOUBLE ),intent(in) :: A(m,n)
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real (kind=C_DOUBLE ),intent(out) :: B(m,n)
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end subroutine gramSchmidt
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end interface
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interface
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subroutine gramSchmidt_qp(A, m, n, B) bind(C, name='gramSchmidt_qp')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT32_T),value,intent(in) :: m
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integer(kind=C_INT32_T),value,intent(in) :: n
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real (kind=C_DOUBLE ),intent(in) :: A(m,n)
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real (kind=C_DOUBLE ),intent(out) :: B(m,n)
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end subroutine gramSchmidt_qp
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end interface
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end module cfunctions
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subroutine f_dgemm(TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, BETA, C, LDC) &
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@ -252,6 +252,26 @@ void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOM
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buildTreeDriver(bftree, *NSOMO, MS, NBF);
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}
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void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
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void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
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int i,j;
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//for(j=0;j<cols;++j){
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// for(i=0;i<rows;++i){
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// printf(" %3.2f ",overlapMatrix[j*rows + i]);
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// }
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// printf("\n");
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//}
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// Call the function ortho_qr from qp
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ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
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//for(j=0;j<cols;++j){
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// for(i=0;i<rows;++i){
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// printf(" %3.2f ",orthoMatrix[j*rows + i]);
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// }
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// printf("\n");
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//}
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}
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void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
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// vector
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@ -47,6 +47,7 @@ void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOM
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void getSetBits(int64_t n, int *nsetbits);
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void getOverlapMatrix(int64_t Isomo, int64_t MS, double **overlapMatrixptr, int *rows, int *cols, int *NSOMOout);
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void getOverlapMatrix_withDet(double *bftodetmatrixI, int rowsbftodetI, int colsbftodetI, int64_t Isomo, int64_t MS, double **overlapMatrixI, int *rowsI, int *colsI, int *NSOMO);
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void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix);
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void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix);
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@ -1133,6 +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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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(A,LDA,m,n)
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implicit none
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BEGIN_DOC
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