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Remove orthoqr csf.

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This commit is contained in:
v1j4y 2022-11-23 12:10:22 +01:00
parent f2f9b9ffd0
commit 57bb5ed4dd
2 changed files with 146 additions and 146 deletions
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36
src/csf/cfgCI_utils.c
View File

@ -253,25 +253,25 @@ void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOM
buildTreeDriver(bftree, *NSOMO, MS, NBF);
}
void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
//void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
int i,j;
//for(j=0;j<cols;++j){
// for(i=0;i<rows;++i){
// printf(" %3.2f ",overlapMatrix[j*rows + i]);
// }
// printf("\n");
//}
// Call the function ortho_qr from qp
ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
//for(j=0;j<cols;++j){
// for(i=0;i<rows;++i){
// printf(" %3.2f ",orthoMatrix[j*rows + i]);
// }
// printf("\n");
//}
}
//void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
// int i,j;
// //for(j=0;j<cols;++j){
// // for(i=0;i<rows;++i){
// // printf(" %3.2f ",overlapMatrix[j*rows + i]);
// // }
// // printf("\n");
// //}
// // Call the function ortho_qr from qp
// ortho_qr_csf(overlapMatrix, rows, orthoMatrix, rows, cols);
// //for(j=0;j<cols;++j){
// // for(i=0;i<rows;++i){
// // printf(" %3.2f ",orthoMatrix[j*rows + i]);
// // }
// // printf("\n");
// //}
//}
void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix){

256
src/utils/linear_algebra.irp.f
View File

@ -458,37 +458,37 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
end
subroutine ortho_qr_complex(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! n : Number of rows of A
!
! m : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
complex*16, intent(inout) :: A(LDA,n)
integer :: lwork, info
integer, allocatable :: jpvt(:)
complex*16, allocatable :: tau(:), work(:)
allocate (jpvt(n), tau(n), work(1))
LWORK=-1
call zgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
LWORK=2*int(WORK(1))
deallocate(WORK)
allocate(WORK(LWORK))
call zgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
call zungqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
deallocate(WORK,jpvt,tau)
end
!!subroutine ortho_qr_complex(A,LDA,m,n)
!! implicit none
!! BEGIN_DOC
!! ! Orthogonalization using Q.R factorization
!! !
!! ! A : matrix to orthogonalize
!! !
!! ! LDA : leftmost dimension of A
!! !
!! ! n : Number of rows of A
!! !
!! ! m : Number of columns of A
!! !
!! END_DOC
!! integer, intent(in) :: m,n, LDA
!! complex*16, intent(inout) :: A(LDA,n)
!!
!! integer :: lwork, info
!! integer, allocatable :: jpvt(:)
!! complex*16, allocatable :: tau(:), work(:)
!!
!! allocate (jpvt(n), tau(n), work(1))
!! LWORK=-1
!! call zgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
!! LWORK=2*int(WORK(1))
!! deallocate(WORK)
!! allocate(WORK(LWORK))
!! call zgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
!! call zungqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
!! deallocate(WORK,jpvt,tau)
!!end
subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
implicit none
@ -1132,103 +1132,103 @@ subroutine ortho_svd(A,LDA,m,n)
deallocate(U,D, Vt)
end
subroutine ortho_qr_withB(A,LDA,B,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : Overlap Matrix
!
! LDA : leftmost dimension of A
!
! m : Number of rows of A
!
! n : Number of columns of A
!
! B : Output orthogonal basis
!
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n)
double precision, intent(inout) :: B(LDA,n)
integer :: LWORK, INFO
integer, allocatable :: jpvt(:)
double precision, allocatable :: TAU(:), WORK(:)
double precision, allocatable :: C(:,:)
double precision :: norm
integer :: i,j
allocate (TAU(min(m,n)), WORK(1))
allocate (jpvt(n))
!print *," In function ortho"
B = A
jpvt(1:n)=1
LWORK=-1
call dgeqp3( m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK=max(n,int(WORK(1)))
deallocate(WORK)
allocate(WORK(LWORK))
call dgeqp3(m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
print *,A
print *,jpvt
deallocate(WORK,TAU)
!stop
!LWORK=-1
!call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
!! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
!LWORK=max(n,int(WORK(1)))
!deallocate(WORK)
!allocate(WORK(LWORK))
!call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
!LWORK=-1
!call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
!! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
!LWORK=max(n,int(WORK(1)))
!deallocate(WORK)
!allocate(WORK(LWORK))
!call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
!
!allocate(C(LDA,n))
!call dgemm('N','N',m,n,n,1.0d0,B,LDA,A,LDA,0.0d0,C,LDA)
!norm = 0.0d0
!B = 0.0d0
!!print *,C
!do i=1,m
! norm = 0.0d0
! do j=1,n
! norm = norm + C(j,i)*C(j,i)
! end do
! norm = 1.0d0/dsqrt(norm)
! do j=1,n
! B(j,i) = C(j,i)
! end do
!end do
!print *,B
!deallocate(WORK,TAU)
end
subroutine ortho_qr_csf(A, LDA, B, m, n) bind(C, name="ortho_qr_csf")
use iso_c_binding
integer(c_int32_t), value :: LDA
integer(c_int32_t), value :: m
integer(c_int32_t), value :: n
integer(c_int16_t) :: A(LDA,n)
integer(c_int16_t) :: B(LDA,n)
call ortho_qr_withB(A,LDA,B,m,n)
end subroutine ortho_qr_csf
!!
!!subroutine ortho_qr_withB(A,LDA,B,m,n)
!! implicit none
!! BEGIN_DOC
!! ! Orthogonalization using Q.R factorization
!! !
!! ! A : Overlap Matrix
!! !
!! ! LDA : leftmost dimension of A
!! !
!! ! m : Number of rows of A
!! !
!! ! n : Number of columns of A
!! !
!! ! B : Output orthogonal basis
!! !
!! END_DOC
!! integer, intent(in) :: m,n, LDA
!! double precision, intent(inout) :: A(LDA,n)
!! double precision, intent(inout) :: B(LDA,n)
!!
!! integer :: LWORK, INFO
!! integer, allocatable :: jpvt(:)
!! double precision, allocatable :: TAU(:), WORK(:)
!! double precision, allocatable :: C(:,:)
!! double precision :: norm
!! integer :: i,j
!!
!! allocate (TAU(min(m,n)), WORK(1))
!! allocate (jpvt(n))
!! !print *," In function ortho"
!! B = A
!!
!! jpvt(1:n)=1
!!
!! LWORK=-1
!! call dgeqp3( m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
!!
!! ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
!! LWORK=max(n,int(WORK(1)))
!!
!! deallocate(WORK)
!! allocate(WORK(LWORK))
!! call dgeqp3(m, n, A, LDA, jpvt, TAU, WORK, LWORK, INFO )
!! print *,A
!! print *,jpvt
!! deallocate(WORK,TAU)
!! !stop
!!
!! !LWORK=-1
!! !call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
!! !! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
!! !LWORK=max(n,int(WORK(1)))
!!
!! !deallocate(WORK)
!! !allocate(WORK(LWORK))
!! !call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
!!
!! !LWORK=-1
!! !call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
!! !! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
!! !LWORK=max(n,int(WORK(1)))
!!
!! !deallocate(WORK)
!! !allocate(WORK(LWORK))
!! !call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
!! !
!! !allocate(C(LDA,n))
!! !call dgemm('N','N',m,n,n,1.0d0,B,LDA,A,LDA,0.0d0,C,LDA)
!! !norm = 0.0d0
!! !B = 0.0d0
!! !!print *,C
!! !do i=1,m
!! ! norm = 0.0d0
!! ! do j=1,n
!! ! norm = norm + C(j,i)*C(j,i)
!! ! end do
!! ! norm = 1.0d0/dsqrt(norm)
!! ! do j=1,n
!! ! B(j,i) = C(j,i)
!! ! end do
!! !end do
!! !print *,B
!!
!!
!! !deallocate(WORK,TAU)
!!end
!!
!!subroutine ortho_qr_csf(A, LDA, B, m, n) bind(C, name="ortho_qr_csf")
!! use iso_c_binding
!! integer(c_int32_t), value :: LDA
!! integer(c_int32_t), value :: m
!! integer(c_int32_t), value :: n
!! integer(c_int16_t) :: A(LDA,n)
!! integer(c_int16_t) :: B(LDA,n)
!! call ortho_qr_withB(A,LDA,B,m,n)
!!end subroutine ortho_qr_csf
subroutine ortho_qr(A,LDA,m,n)
implicit none