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fix bug in print qsUGF2

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This commit is contained in:
Pierre-Francois Loos 2021-03-25 16:01:06 +01:00
parent 372a1a3b0e
commit 210314bcd0
3 changed files with 5 additions and 5 deletions
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F F T F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
@ -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*
F F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
input/options
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@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F F T F T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

4
src/GF/print_qsUGF2.f90
View File

@ -145,9 +145,9 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2 + sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' qsUGF2 energy: ',ENuc + EqsGF2 + sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' qsUGF2 energy: ',ENuc + EqsGF2,' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0 write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0 write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0