From 9063eb7a7744bac296be48f2d24d7dd80d61fa0e Mon Sep 17 00:00:00 2001 From: Loris Burth Date: Wed, 30 Apr 2025 19:17:40 +0200 Subject: [PATCH] bug fix (forgot orthogonalization) --- src/GF/complex_qsRGF2.f90 | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/GF/complex_qsRGF2.f90 b/src/GF/complex_qsRGF2.f90 index e064f69..ca211ef 100644 --- a/src/GF/complex_qsRGF2.f90 +++ b/src/GF/complex_qsRGF2.f90 @@ -214,11 +214,13 @@ subroutine complex_qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, & Fp = matmul(transpose(X), matmul(F, X)) cp(:,:) = Fp(:,:) call complex_diagonalize_matrix(nOrb, cp, eGF) + call complex_orthogonalize_matrix(nBas,cp) c = matmul(X, cp) else Fp = matmul(transpose(c), matmul(F, c)) cp(:,:) = Fp(:,:) call complex_diagonalize_matrix(nOrb, cp, eGF) + call complex_orthogonalize_matrix(nBas,cp) c = matmul(c, cp) endif