mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
remove silly warning in print
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parent
5ebe76056d
commit
d22ee6a560
@ -37,17 +37,17 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0F2 calculation (eV)'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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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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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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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -55,17 +55,17 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 correlation energy:',sum(Ec(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,*)
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end subroutine
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@ -39,21 +39,21 @@ subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
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else
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write(*,'(1X,A21,I2,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
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endif
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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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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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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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -61,21 +61,21 @@ subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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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(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' evGF2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' evGF2 correlation energy:',sum(Ec(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,*)
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end subroutine
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@ -66,21 +66,21 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
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else
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write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
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endif
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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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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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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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -88,22 +88,22 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
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Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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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(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 total energy:',ENuc + EqsGF2,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 exchange energy:',sum(Ex(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 correlation energy:',sum(Ec(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,*)
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! Dump results for final iteration
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@ -38,17 +38,17 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,*)' One-shot UG0W0 calculation (eV)'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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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_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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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -56,19 +56,19 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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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(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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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(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,*)
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end subroutine
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@ -40,8 +40,8 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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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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@ -49,14 +49,14 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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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(*,*)'-------------------------------------------------------------------------------'&
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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_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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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -64,23 +64,23 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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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(*,*)'-------------------------------------------------------------------------------'&
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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(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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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(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,*)
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end subroutine
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@ -62,8 +62,8 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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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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@ -71,14 +71,14 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,
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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(*,*)'-------------------------------------------------------------------------------'&
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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_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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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -86,23 +86,23 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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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(*,*)'-------------------------------------------------------------------------------'&
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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(*,*)'-------------------------------------------------------------------------------&
|
||||
------------------------------------------------'
|
||||
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(*,*)'-------------------------------------------------------------------------------&
|
||||
------------------------------------------------'
|
||||
write(*,*)'-------------------------------------------------------------------------------'&
|
||||
'------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! Dump results for final iteration
|
||||
|
Loading…
Reference in New Issue
Block a user