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fix bug in UG0F2 and evUGF2

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This commit is contained in:
Pierre-Francois Loos 2021-10-04 16:41:09 +02:00
parent 35f1ba916b
commit 19c8e44739
4 changed files with 6 additions and 6 deletions
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4
input/methods
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@ -3,7 +3,7 @@
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
F F F F F F T F
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

4
input/options
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@ -1,9 +1,9 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.0000001 F 5 1 1 T F 1024 0.000000001 F 5 1 1 T F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.0000000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T T T T T T T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm

2
src/GF/UG0F2.f90
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@ -105,7 +105,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
! Compute MP2 correlation energy ! Compute MP2 correlation energy
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec) call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
! Dump results ! Dump results

2
src/GF/evUGF2.f90
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@ -126,7 +126,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
! Compute MP2 correlation energy ! Compute MP2 correlation energy
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec) call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
! Print results ! Print results