PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-05-06 07:05:33 +02:00
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minor changes

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This commit is contained in:
Loris Burth 2025-05-05 16:23:51 +02:00
parent f6089556fe
commit 8271becd14
2 changed files with 5 additions and 4 deletions
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4
src/GF/complex_qsRGF2.f90
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@ -250,13 +250,13 @@ 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)
call complex_orthogonalize_matrix(nOrb,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)
call complex_orthogonalize_matrix(nOrb,cp)
c = matmul(c, cp)
endif

5
src/GW/complex_qsRGW.f90
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@ -280,17 +280,18 @@ subroutine complex_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d
Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:)
call complex_diagonalize_matrix(nOrb,cp,eGW)
call complex_orthogonalize_matrix(nBas,cp)
call complex_orthogonalize_matrix(nOrb,cp)
c = matmul(X,cp)
else
Fp = matmul(transpose(c),matmul(F,c))
cp(:,:) = Fp(:,:)
call complex_diagonalize_matrix(nOrb,cp,eGW)
call complex_orthogonalize_matrix(nBas,cp)
call complex_orthogonalize_matrix(nOrb,cp)
c = matmul(c,cp)
endif
call complex_complex_AOtoMO(nBas,nOrb,c,SigCp,SigC)
! Density matrix
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))