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changed cutoff in ufG0W0

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This commit is contained in:
EnzoMonino 2022-02-18 16:29:17 +01:00
parent 4ab817e39d
commit cb0054c441
4 changed files with 6 additions and 5 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -13,9 +13,9 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F F F F T F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F T F F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
256 0.0000001 T 5 2 1 T 0.0 F 256 0.0000001 T 5 2 1 F 0.0 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 0.65 H 0. 0. 0.30

1
src/GW/ufG0W0.f90
View File

@ -237,6 +237,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
klc = klc + 1 klc = klc + 1
! if(abs(cGW(1+klc,s)) > cutoff2) & ! if(abs(cGW(1+klc,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2 ' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2