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bug fix (forgot orthogonalization)

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Loris Burth 2025-04-30 19:17:40 +02:00
parent 1dd74119ca
commit 9063eb7a77
1 changed files with 2 additions and 0 deletions
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2
src/GF/complex_qsRGF2.f90
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@ -214,11 +214,13 @@ subroutine complex_qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
Fp = matmul(transpose(X), matmul(F, X)) Fp = matmul(transpose(X), matmul(F, X))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call complex_diagonalize_matrix(nOrb, cp, eGF) call complex_diagonalize_matrix(nOrb, cp, eGF)
call complex_orthogonalize_matrix(nBas,cp)
c = matmul(X, cp) c = matmul(X, cp)
else else
Fp = matmul(transpose(c), matmul(F, c)) Fp = matmul(transpose(c), matmul(F, c))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call complex_diagonalize_matrix(nOrb, cp, eGF) call complex_diagonalize_matrix(nOrb, cp, eGF)
call complex_orthogonalize_matrix(nBas,cp)
c = matmul(c, cp) c = matmul(c, cp)
endif endif