mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
more cleanup prints
This commit is contained in:
parent
2328204e92
commit
193b99a856
@ -1,5 +1,5 @@
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# RHF UHF GHF ROHF
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T F F F
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F T F F
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -13,6 +13,6 @@
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# G0F2 evGF2 qsGF2 G0F3 evGF3
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F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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F T F F F F
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F F T F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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@ -59,9 +59,9 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0W0 calculation |'
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write(*,*)'************************************************'
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write(*,*)'********************************'
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write(*,*)'* Generalized G0W0 Calculation *'
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write(*,*)'********************************'
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write(*,*)
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! Initialization
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@ -65,10 +65,9 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0W0 calculation |'
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write(*,*)'| *** Unrestricted version *** |'
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write(*,*)'************************************************'
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write(*,*)'*********************************'
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write(*,*)'* Unrestricted G0W0 Calculation *'
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write(*,*)'*********************************'
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write(*,*)
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! Initialization
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@ -66,9 +66,9 @@ subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent evGW calculation |'
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write(*,*)'************************************************'
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write(*,*)'********************************'
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write(*,*)'* Generalized evGW Calculation *'
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write(*,*)'********************************'
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write(*,*)
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! TDA for W
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@ -73,9 +73,9 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent evGW calculation |'
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write(*,*)'************************************************'
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write(*,*)'*********************************'
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write(*,*)'| Unrestricted evGW Calculation *'
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write(*,*)'*********************************'
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write(*,*)
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! TDA for W
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@ -44,7 +44,7 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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@ -58,15 +58,15 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy:',EcRPA,' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy = ',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy = ',EcRPA,' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy = ',ENuc + EUHF + sum(EcGM(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy = ',sum(EcGM(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)
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@ -42,11 +42,17 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
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if(nSCF < 10) then
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write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
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elseif(nSCF < 100) then
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write(*,'(1X,A22,I2,A1,I2,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
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end if
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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@ -64,15 +70,15 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy = ',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy = ',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy = ',ENuc + EUHF + sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy = ',sum(EcGM(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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@ -65,11 +65,17 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
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if(nSCF < 10) then
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write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
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elseif(nSCF < 100) then
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write(*,'(1X,A22,I2,A1,I2,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
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end if
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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@ -87,15 +93,15 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy = ',ENuc + EqsGW,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy = ',sum(Ex(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy = ',sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy = ',EcRPA,' au'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)
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@ -108,44 +114,44 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40)') ' Summary '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET(:)) + sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au'
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write(*,*)
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au'
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write(*,*)
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write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ(:)) + sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au'
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write(*,*)
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write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au'
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write(*,*)
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au'
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write(*,*)
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write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(EcGM(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',EcGM(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',EcGM(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation energy = ',sum(EcGM(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy = ',EcGM(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy = ',EcGM(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy = ',EqsGW,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy = ',ENuc + EqsGW,' au'
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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.'
|
||||
|
@ -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(*,*)
|
||||
|
||||
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user