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clean print in HF

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This commit is contained in:
Pierre-Francois Loos 2020-10-27 12:32:05 +01:00
parent ff5b9e4e09
commit 89cb52a306
3 changed files with 25 additions and 25 deletions
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6
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF KS MOM
F T F F
T T F F
# MP2* MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)
@ -7,13 +7,13 @@
# drCCD rCCD lCCD pCCD
F F F F
# CIS* CIS(D) CID CISD
T F F F
F F F F
# RPA* RPAx* ppRPA
F F F
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0* evGW* qsGW*
T F F
F F F
# G0T0 evGT qsGT
F F F
# MCMP2

24
src/HF/print_RHF.f90
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@ -39,21 +39,21 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
write(*,'(A50)') '-----------------------------------------'
write(*,'(A32)') ' Summary '
write(*,'(A50)') '-----------------------------------------'
write(*,'(A32,1X,F16.10)') ' One-electron energy = ',ET + EV
write(*,'(A32,1X,F16.10)') ' Kinetic energy = ',ET
write(*,'(A32,1X,F16.10)') ' Potential energy = ',EV
write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
write(*,'(A50)') '-----------------------------------------'
write(*,'(A32,1X,F16.10)') ' Two-electron energy = ',EJ + EK
write(*,'(A32,1X,F16.10)') ' Coulomb energy = ',EJ
write(*,'(A32,1X,F16.10)') ' Exchange energy = ',EK
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + EK,' au'
write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',EK,' au'
write(*,'(A50)') '-----------------------------------------'
write(*,'(A32,1X,F16.10)') ' Electronic energy = ',ERHF
write(*,'(A32,1X,F16.10)') ' Nuclear repulsion = ',ENuc
write(*,'(A32,1X,F16.10)') ' Hartree-Fock energy = ',ERHF + ENuc
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',ERHF,' au'
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' RHF energy: ',ERHF + ENuc,' au'
write(*,'(A50)') '-----------------------------------------'
write(*,'(A36,F13.6)') ' HF HOMO energy (eV) = ',eHF(HOMO)*HaToeV
write(*,'(A36,F13.6)') ' HF LUMO energy (eV) = ',eHF(LUMO)*HaToeV
write(*,'(A36,F13.6)') ' HF HOMO-LUMO gap (eV) = ',Gap*HaToeV
write(*,'(A32,1X,F16.6,A3)') ' HF HOMO energy: ',eHF(HOMO)*HaToeV,' eV'
write(*,'(A32,1X,F16.6,A3)') ' HF LUMO energy: ',eHF(LUMO)*HaToeV,' eV'
write(*,'(A32,1X,F16.6,A3)') ' HF HOMO-LUMO gap : ',Gap*HaToeV,' eV'
write(*,'(A50)') '-----------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'

20
src/HF/print_UHF.f90
View File

@ -82,18 +82,18 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EUHF + ENuc,' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0
write(*,'(A40,F13.6)') ' <S**2> (exact) :',S2_exact
write(*,'(A40,F13.6)') ' <S**2> :',S2
write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0
write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
write(*,'(A40,1X,F16.6)') ' <S**2> (exact) :',S2_exact
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'