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quack
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cleanup prints

This commit is contained in:
Pierre-Francois Loos 2023-11-09 17:04:15 +01:00
parent 068d88aa06
commit 2328204e92
9 changed files with 63 additions and 57 deletions
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4
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF GHF ROHF
F F T F
T F F F
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
@ -13,6 +13,6 @@
# G0F2 evGF2 qsGF2 G0F3 evGF3
F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F T F F F
F T F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F

8
src/GW/RG0W0.f90
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@ -62,9 +62,9 @@ subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0W0 calculation |'
write(*,*)'************************************************'
write(*,*)'*******************************'
write(*,*)'* Restricted G0W0 Calculation *'
write(*,*)'*******************************'
write(*,*)
! Initialization
@ -104,7 +104,7 @@ subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@HF',ispin,nS,Om)
if(print_W) call print_excitation_energies('phRPA@RHF',ispin,nS,Om)
!--------------------------!
! Compute spectral weights !

6
src/GW/evRGW.f90
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@ -68,9 +68,9 @@ subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent evGW calculation |'
write(*,*)'************************************************'
write(*,*)'*******************************'
write(*,*)'* Restricted evGW Calculation *'
write(*,*)'*******************************'
write(*,*)
! TDA for W

22
src/GW/print_evRGW.f90
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@ -28,7 +28,13 @@ subroutine print_evRGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evRG',nSCF,'W',nSCF,' calculation'
if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evRG',nSCF,'W',nSCF,' calculation'
elseif(nSCF < 100) then
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evRG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evRG',nSCF,'W',nSCF,' calculation'
end if
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)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
@ -43,14 +49,14 @@ subroutine print_evRGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'evRGW HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evRGW LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evRGW HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evRGW HOMO energy = ',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evRGW LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evRGW HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evRGW total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evRGW correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evRGW total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evRGW correlation energy =',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evRGW total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evRGW correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evRGW total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evRGW correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

14
src/GW/print_qsRGW.f90
View File

@ -68,14 +68,14 @@ subroutine print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'qsRGW HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsRGW LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsRGW HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsRGW HOMO energy = ',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsRGW LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsRGW HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' qsRGW total energy =',ENuc + EqsGW,' au'
write(*,'(2X,A60,F15.6,A3)') ' qsRGW exchange energy =',EK,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@qsRGW correlation energy =',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@qsRGW correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' qsRGW total energy = ',ENuc + EqsGW,' au'
write(*,'(2X,A60,F15.6,A3)') ' qsRGW exchange energy = ',EK,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@qsRGW correlation energy = ',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@qsRGW correlation energy = ',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

2
src/GW/qsRGW.f90
View File

@ -99,7 +99,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
write(*,*)
write(*,*)'*******************************'
write(*,*)'| Restricted qsGW Calculation |'
write(*,*)'* Restricted qsGW Calculation *'
write(*,*)'*******************************'
write(*,*)

6
src/HF/RHF.f90
View File

@ -62,9 +62,9 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Restricted Hartree-Fock calculation |'
write(*,*)'************************************************'
write(*,*)'*****************************'
write(*,*)'* Restricted HF Calculation *'
write(*,*)'*****************************'
write(*,*)
! Useful quantities

6
src/HF/UHF.f90
View File

@ -65,9 +65,9 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'* Unrestricted Hartree-Fock calculation *'
write(*,*)'************************************************'
write(*,*)'*******************************'
write(*,*)'* Unrestricted HF Calculation *'
write(*,*)'*******************************'
write(*,*)
! Useful stuff

52
src/HF/print_RHF.f90
View File

@ -41,45 +41,45 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
! Dump results
write(*,*)
write(*,'(A50)') '-----------------------------------------'
write(*,'(A32)') ' Summary '
write(*,'(A50)') '-----------------------------------------'
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,A3)') ' Two-electron energy: ',EJ + EK,' au'
write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',EK,' au'
write(*,'(A50)') '-----------------------------------------'
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(*,'(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(*,'(A32,1X,F16.6)') ' S :',2d0*S+ 1d0
write(*,'(A32,1X,F16.6)') ' <S**2> :',S2
write(*,'(A50)') '-----------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(A50)') '---------------------------------------'
write(*,'(A33)') ' Summary '
write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.10,A3)') ' One-electron energy = ',ET + EV,' au'
write(*,'(A33,1X,F16.10,A3)') ' Kinetic energy = ',ET,' au'
write(*,'(A33,1X,F16.10,A3)') ' Potential energy = ',EV,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.10,A3)') ' Two-electron energy = ',EJ + EK,' au'
write(*,'(A33,1X,F16.10,A3)') ' Hartree energy = ',EJ,' au'
write(*,'(A33,1X,F16.10,A3)') ' Exchange energy = ',EK,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',ERHF,' au'
write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
write(*,'(A33,1X,F16.10,A3)') ' RHF energy = ',ERHF + ENuc,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.6,A3)') ' HF HOMO energy = ',eHF(HOMO)*HaToeV,' eV'
write(*,'(A33,1X,F16.6,A3)') ' HF LUMO energy = ',eHF(LUMO)*HaToeV,' eV'
write(*,'(A33,1X,F16.6,A3)') ' HF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.6)') ' S = ',2d0*S+ 1d0
write(*,'(A33,1X,F16.6)') ' <S**2> = ',S2
write(*,'(A50)') '---------------------------------------'
write(*,'(A36)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------'
write(*,'(A50)') '---------------------------------------'
write(*,*)
! Print results
if(dump_orb) then
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' RHF orbital coefficients'
write(*,'(A50)') ' RHF orbital coefficients'
write(*,'(A50)') '---------------------------------------'
call matout(nBas,nBas,cHF)
write(*,*)
end if
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' RHF orbital energies'
write(*,'(A50)') ' RHF orbital energies (au) '
write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eHF)
write(*,*)