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debugging

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lburth 2025-04-02 16:09:42 +02:00
parent f3127f4300
commit 12a87a9f45
1 changed files with 4 additions and 4 deletions
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8
src/utils/complex_orthogonalization.f90
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@ -33,18 +33,18 @@ subroutine complex_orthonormalize(N,vectors,A)
! Local variables ! Local variables
integer :: i, j integer :: i, j
complex*16,allocatable :: L(:,:),Linv(:,:) complex*16,allocatable :: L(:,:),Linv(:,:),tmp(:,:)
complex*16 :: proj complex*16 :: proj
complex*16 :: norm complex*16 :: norm
! Copy the input matrix to a temporary matrix ! Copy the input matrix to a temporary matrix
allocate(L(N,N),Linv(N,N)) allocate(L(N,N),Linv(N,N),tmp(N,N))
L = matmul(transpose(vectors),A) tmp = matmul(transpose(vectors),A)
L = matmul(L,vectors) L = matmul(L,vectors)
call complex_cholesky_decomp(N,L) call complex_cholesky_decomp(N,L)
call complex_inverse_matrix(N,L,Linv) call complex_inverse_matrix(N,L,Linv)
vectors = matmul(vectors,transpose(Linv)) vectors = matmul(vectors,transpose(Linv))
deallocate(L,Linv) deallocate(L,Linv,tmp)
end subroutine end subroutine
subroutine complex_normalize_RPA(nS,XYYX) subroutine complex_normalize_RPA(nS,XYYX)