PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 12:23:42 +01:00
Code Releases Activity

more cleanup prints

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-11-09 17:22:01 +01:00
parent 2328204e92
commit 193b99a856
10 changed files with 86 additions and 75 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF GHF ROHF
T F F F
F T 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 T F F F F
F F T F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F

6
src/GW/GG0W0.f90
View File

@ -59,9 +59,9 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0W0 calculation |'
write(*,*)'************************************************'
write(*,*)'********************************'
write(*,*)'* Generalized G0W0 Calculation *'
write(*,*)'********************************'
write(*,*)
! Initialization

7
src/GW/UG0W0.f90
View File

@ -65,10 +65,9 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0W0 calculation |'
write(*,*)'| *** Unrestricted version *** |'
write(*,*)'************************************************'
write(*,*)'*********************************'
write(*,*)'* Unrestricted G0W0 Calculation *'
write(*,*)'*********************************'
write(*,*)
! Initialization

6
src/GW/evGGW.f90
View File

@ -66,9 +66,9 @@ subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent evGW calculation |'
write(*,*)'************************************************'
write(*,*)'********************************'
write(*,*)'* Generalized evGW Calculation *'
write(*,*)'********************************'
write(*,*)
! TDA for W

6
src/GW/evUGW.f90
View File

@ -73,9 +73,9 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent evGW calculation |'
write(*,*)'************************************************'
write(*,*)'*********************************'
write(*,*)'| Unrestricted evGW Calculation *'
write(*,*)'*********************************'
write(*,*)
! TDA for W

16
src/GW/print_UG0W0.f90
View File

@ -44,7 +44,7 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------&
@ -58,15 +58,15 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy :',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy:',EcRPA,' au'
write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy:',sum(EcGM(:)),' au'
write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy = ',EcRPA,' au'
write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy = ',ENuc + EUHF + sum(EcGM(:)),' au'
write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy = ',sum(EcGM(:)),' au'
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,*)

24
src/GW/print_evUGW.f90
View File

@ -42,11 +42,17 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
if(nSCF < 10) then
write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
elseif(nSCF < 100) then
write(*,'(1X,A22,I2,A1,I2,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
end if
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------&
@ -64,15 +70,15 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy :',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy:',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy:',sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy = ',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy = ',ENuc + EUHF + sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy = ',sum(EcGM(:)),' au'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)

84
src/GW/print_qsUGW.f90
View File

@ -65,11 +65,17 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
if(nSCF < 10) then
write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
elseif(nSCF < 100) then
write(*,'(1X,A22,I2,A1,I2,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
end if
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------&
@ -87,15 +93,15 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
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(*,'(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,A3)') ' qsUGW total energy:',ENuc + EqsGW,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy = ',ENuc + EqsGW,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy = ',sum(Ex(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy = ',sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy = ',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------'
write(*,*)
@ -108,44 +114,44 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40)') ' Summary '
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET(:)) + sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ(:)) + sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au'
write(*,*)
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(EcGM(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',EcGM(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',EcGM(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy = ',sum(EcGM(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy = ',EcGM(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy = ',EcGM(2),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW,' au'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy = ',EqsGW,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy = ',ENuc + EqsGW,' au'
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,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(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'

2
src/GW/qsGGW.f90
View File

@ -108,7 +108,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
write(*,*)
write(*,*)'********************************'
write(*,*)'| Generalized qsGW Calculation |'
write(*,*)'* Generalized qsGW Calculation *'
write(*,*)'********************************'
write(*,*)

6
src/GW/qsUGW.f90
View File

@ -101,9 +101,9 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Hello world
write(*,*)
write(*,*)'*************************************************'
write(*,*)'| Self-consistent unrestricted qsGW calculation |'
write(*,*)'*************************************************'
write(*,*)'*********************************'
write(*,*)'* Unrestricted qsGW Calculation *'
write(*,*)'*********************************'
write(*,*)
! Warning