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clean up print GW

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This commit is contained in:
Pierre-Francois Loos 2020-11-03 22:07:16 +01:00
parent 5df03b58ac
commit 6061f1b507
7 changed files with 70 additions and 67 deletions
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2
input/methods
View File

@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0* evGW* qsGW*
F F T
T F F
# G0T0 evGT qsGT
F F F
# MCMP2

31
src/MBPT/print_G0W0.f90
View File

@ -1,4 +1,4 @@
subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Print one-electron energies and other stuff for G0W0
@ -7,12 +7,15 @@ subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
integer,intent(in) :: nBas,nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: EcGM
double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: SigC(nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGW(nBas)
integer :: x,HOMO,LUMO
integer :: p,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
@ -27,23 +30,23 @@ subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
write(*,*)' One-shot G0W0 calculation'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|'
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do x=1,nBas
do p=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',eGW(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO energy:',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'G0W0 LUMO energy:',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@G0W0 correlation energy =',EcRPA
write(*,'(2X,A30,F15.6)') 'GM@G0W0 total energy =',ENuc + EHF + EcGM
write(*,'(2X,A30,F15.6)') 'GM@G0W0 correlation energy =',EcGM
write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 total energy :',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 correlation energy:',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 total energy :',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 correlation energy:',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

20
src/MBPT/print_UG0W0.f90
View File

@ -1,4 +1,4 @@
subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for G0W0
@ -8,9 +8,9 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin)
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: EUHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: SigC(nBas,nspin)
double precision,intent(in) :: Z(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin)
@ -30,7 +30,7 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
else
HOMO(ispin) = 0d0
LUMO(ispin) = e(1,ispin)
LUMO(ispin) = eGW(1,ispin)
Gap(ispin) = 0d0
end if
end do
@ -51,19 +51,19 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
'|',p,'|',e(p,1)*HaToeV,e(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',maxval(HOMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',minval(LUMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
write(*,'(2X,A30,F15.6,A3)') 'UG0W0 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'UG0W0 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'UG0W0 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@G0W0 correlation energy =',EcRPA
write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 total energy :',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 correlation energy:',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)

22
src/MBPT/print_evGW.f90
View File

@ -1,4 +1,4 @@
subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM)
subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Print one-electron energies and other stuff for evGW
@ -7,9 +7,9 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM)
integer,intent(in) :: nBas,nO,nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: ERHF
double precision,intent(in) :: Conv
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: SigC(nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGW(nBas)
@ -40,21 +40,21 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM)
do p=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',e(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',eGW(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO energy:',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
write(*,'(2X,A30,F15.6)') 'GM@evGW total energy =',ENuc + EHF + EcGM
write(*,'(2X,A30,F15.6)') 'GM@evGW correlation energy =',EcGM
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'GM@evGW total energy :',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A30,F15.6,A3)') 'GM@evGW correlation energy:',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

14
src/MBPT/print_evUGW.f90
View File

@ -1,4 +1,4 @@
subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for evGW
@ -9,7 +9,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: EUHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: Conv
double precision,intent(in) :: eHF(nBas,nspin)
@ -67,13 +67,13 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + ERHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)

34
src/MBPT/print_qsGW.f90
View File

@ -62,14 +62,14 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc
write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',Ex
write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',Ec
write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
write(*,'(2X,A30,F15.6,A3)') 'qsGW total energy :',EqsGW + ENuc,' au'
write(*,'(2X,A30,F15.6,A3)') 'qsGW exchange energy :',Ex,' au'
write(*,'(2X,A30,F15.6,A3)') 'qsGW correlation energy :',Ec,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au'
write(*,*)'-------------------------------------------'
write(*,*)
@ -81,18 +81,18 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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 + Ex
write(*,'(A32,1X,F16.10)') ' Coulomb energy ',EJ
write(*,'(A32,1X,F16.10)') ' Exchange energy ',Ex
write(*,'(A32,1X,F16.10)') ' Correlation energy ',Ec
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10)') ' Electronic energy ',EqsGW
write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc
write(*,'(A32,1X,F16.10)') ' qsGW energy ',ENuc + EqsGW
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'

14
src/MBPT/print_qsUGW.f90
View File

@ -95,15 +95,15 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'qsUGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'qsUGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'qsUGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') ' qsUGW total energy =',EqsGW + ENuc
write(*,'(2X,A30,F15.6)') ' qsUGW exchange energy =',sum(Ex(:))
write(*,'(2X,A30,F15.6)') ' qsUGW correlation energy =',sum(Ec(:))
write(*,'(2X,A30,F15.6)') 'RPA@qsUGW correlation energy =',EcRPA
write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',EqsGW + ENuc,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW correlation energy:',sum(Ec(:)),' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)