PTEROSOR/QuAcK
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bug in UG0F2

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This commit is contained in:
Pierre-Francois Loos 2021-10-08 15:18:21 +02:00
parent 19c8e44739
commit b24950b706
4 changed files with 10 additions and 10 deletions
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12
input/dft
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@ -5,30 +5,30 @@
# LDA = 1: S51,CC-S51
# GGA = 2: B88,G96,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3,PBE
4 HF
# Hybrid = 4: HF,B3LYP,PBE
1 S51
# correlation rung:
# Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5
# GGA = 2: LYP,PBE
# MGGA = 3:
# Hybrid = 4: HF,LYP,PBE
# Hybrid = 4: HF,B3LYP,PBE
0 H
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
2
# occupation numbers
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.5 0.0
0.0 0.0
# N-centered?
F
# Parameters for CC weight-dependent exchange functional

4
input/methods
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@ -1,9 +1,9 @@
# RHF UHF KS MOM
T F F F
F F T F
# MP2* MP3 MP2-F12
F F F
# CCD DCD CCSD CCSD(T)
F F T F
F F F F
# drCCD rCCD lCCD pCCD
F F F F
# CIS* CIS(D) CID CISD FCI

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.000000001 F 5 1 1 T F
1024 0.000000001 T 5 1 1 F F
# MP:
# CC: maxSCF thresh DIIS n_diis

2
src/GF/UG0F2.f90
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@ -79,7 +79,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
! Compute self-energy !
!---------------------!
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
!-----------------------------------!
! Solve the quasi-particle equation !