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Corrected energy factor Eanom

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Mauricio Rodriguez-Mayorga 2025-01-30 15:51:59 +01:00
parent 708964f277
commit b69451ba38
1 changed files with 2 additions and 2 deletions
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src/HF/HFB.f90
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@ -165,7 +165,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,
call anomalous_matrix_AO_basis(nBas,Panom,ERI,Delta)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) - chem_pot*S(:,:)
! Diagonalize H_HFB matrix
H_hfb(:,:) = 0d0
@ -220,7 +220,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,
! Anomalous energy
EL = 0.25d0*trace_matrix(nBas,matmul(Panom,Delta))
EL = trace_matrix(nBas,matmul(Panom,Delta))
! Total energy