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small bug fix

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This commit is contained in:
Loris Burth 2025-04-02 15:34:49 +02:00
parent 9b663eeca6
commit 3d3807dc34
1 changed files with 2 additions and 1 deletions
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3
src/utils/complex_orthogonalization.f90
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@ -38,6 +38,7 @@ subroutine complex_orthonormalize(N,vectors,A)
! 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))
L = matmul(matmul(transpose(vectors),A),vectors) L = matmul(matmul(transpose(vectors),A),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)
@ -58,7 +59,7 @@ subroutine complex_normalize_RPA(nS,XYYX)
complex*16,allocatable :: A(:,:) complex*16,allocatable :: A(:,:)
allocate(A(2*nS,2*nS)) allocate(A(2*nS,2*nS))
A(:,:) = (0d0,0d0) A(:,:) = cmplx(0d0,0d0,kind=8)
do i=1,nS do i=1,nS
A(i,i) = 1 A(i,i) = 1
A(i+nS,i+nS) = -1 A(i+nS,i+nS) = -1