mirror of
https://github.com/pfloos/quack
synced 2024-08-29 23:53:46 +02:00
fix bug in print qsUGF2
This commit is contained in:
parent
372a1a3b0e
commit
210314bcd0
@ -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
|
||||||
|
@ -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
|
||||||
|
@ -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
|
||||||
|
Loading…
Reference in New Issue
Block a user