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https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
trying to fix collinearity test
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d22ee6a560
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@ -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'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
|
||||
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
|
||||
|
||||
@ -234,14 +234,14 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
|
||||
|
||||
ET = ETaa + ETbb
|
||||
|
||||
! Potential energy
|
||||
! Potential energy
|
||||
|
||||
EVaa = trace_matrix(nBas,matmul(Paa,V))
|
||||
EVbb = trace_matrix(nBas,matmul(Pbb,V))
|
||||
EVaa = trace_matrix(nBas,matmul(Paa,V))
|
||||
EVbb = trace_matrix(nBas,matmul(Pbb,V))
|
||||
|
||||
EV = EVaa + EVbb
|
||||
EV = EVaa + EVbb
|
||||
|
||||
! Hartree energy
|
||||
! Hartree energy
|
||||
|
||||
EJaaaa = 0.5d0*trace_matrix(nBas,matmul(Paa,Jaa))
|
||||
EJaabb = 0.5d0*trace_matrix(nBas,matmul(Paa,Jbb))
|
||||
@ -294,7 +294,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
|
||||
|
||||
! Compute final GHF energy
|
||||
|
||||
call print_GHF(nBas,nBas2,nO,eHF,C,P,ENuc,ET,EV,EJ,EK,EGHF,dipole)
|
||||
call print_GHF(nBas,nBas2,nO,eHF,C,P,Ov,ENuc,ET,EV,EJ,EK,EGHF,dipole)
|
||||
|
||||
! Print test values
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
|
||||
subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
|
||||
|
||||
! Print one-electron energies and other stuff for GHF
|
||||
|
||||
@ -10,15 +10,16 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nBas2
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: e(nBas2)
|
||||
double precision,intent(in) :: eHF(nBas2)
|
||||
double precision,intent(in) :: C(nBas2,nBas2)
|
||||
double precision,intent(in) :: P(nBas2,nBas2)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ET
|
||||
double precision,intent(in) :: EV
|
||||
double precision,intent(in) :: EJ
|
||||
double precision,intent(in) :: EK
|
||||
double precision,intent(in) :: EHF
|
||||
double precision,intent(in) :: EGHF
|
||||
double precision,intent(in) :: dipole(ncart)
|
||||
|
||||
! Local variables
|
||||
@ -28,7 +29,8 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
|
||||
integer :: HOMO
|
||||
integer :: LUMO
|
||||
double precision :: Gap
|
||||
double precision :: Sx2,Sy2,Sz2,S2
|
||||
double precision :: Sx ,Sy ,Sz
|
||||
double precision :: Sx2,Sy2,Sz2
|
||||
|
||||
double precision,allocatable :: Ca(:,:)
|
||||
double precision,allocatable :: Cb(:,:)
|
||||
@ -54,86 +56,86 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
|
||||
|
||||
HOMO = nO
|
||||
LUMO = HOMO + 1
|
||||
Gap = e(LUMO)-e(HOMO)
|
||||
Gap = eHF(LUMO)-eHF(HOMO)
|
||||
|
||||
! Density matrices
|
||||
|
||||
allocate(Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas))
|
||||
allocate(Paa(nO,nO),Pab(nO,nO),Pba(nO,nO),Pbb(nO,nO))
|
||||
|
||||
Paa(:,:) = P( 1:nBas , 1:nBas )
|
||||
Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
|
||||
Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
|
||||
Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
|
||||
! Paa(:,:) = P( 1:nBas , 1:nBas )
|
||||
! Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
|
||||
! Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
|
||||
! Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
|
||||
|
||||
! allocate(Ca(nBas,nBas2),Cb(nBas,nBas2))
|
||||
allocate(Ca(nBas,nBas2),Cb(nBas,nBas2))
|
||||
|
||||
! Ca(:,:) = C( 1:nBas ,1:nBas2)
|
||||
! Cb(:,:) = C(nBas+1:nBas2,1:nBas2)
|
||||
Ca(:,:) = C( 1:nBas ,1:nO)
|
||||
Cb(:,:) = C(nBas+1:nBas2,1:nO)
|
||||
|
||||
! Compute expectation values of S^2 (WRONG!)
|
||||
Paa = matmul(transpose(Ca),matmul(S,Ca))
|
||||
Pab = matmul(transpose(Ca),matmul(S,Cb))
|
||||
Pba = matmul(transpose(Cb),matmul(S,Ca))
|
||||
Pbb = matmul(transpose(Cb),matmul(S,Cb))
|
||||
|
||||
! Sx2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab+Pba)**2
|
||||
! do mu=1,nBas
|
||||
! do nu=1,nBas
|
||||
! Sx2 = Sx2 - 0.5d0*(Paa(mu,nu)*Pbb(nu,mu) + Pab(mu,nu)*Pab(nu,mu))
|
||||
! end do
|
||||
! end do
|
||||
! Compute <S>
|
||||
|
||||
! Sy2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) - 0.25d0*trace_matrix(nBas,Pab+Pba)**2
|
||||
! do mu=1,nBas
|
||||
! do nu=1,nBas
|
||||
! Sy2 = Sy2 - 0.5d0*(Paa(mu,nu)*Pbb(nu,mu) - Pab(mu,nu)*Pab(nu,mu))
|
||||
! end do
|
||||
! end do
|
||||
Sx = 0.5d0*(trace_matrix(nO,Pab) + trace_matrix(nO,Pba))
|
||||
Sy = 0.5d0*(trace_matrix(nO,Pab) - trace_matrix(nO,Pba))
|
||||
Sz = 0.5d0*(trace_matrix(nO,Paa) - trace_matrix(nO,Pbb))
|
||||
|
||||
! Sz2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab-Pba)**2
|
||||
! do mu=1,nBas
|
||||
! do nu=1,nBas
|
||||
! Sz2 = Sz2 - 0.25d0*(Paa(mu,nu)*Pbb(nu,mu) - Pab(mu,nu)*Pab(nu,mu))
|
||||
! Sz2 = Sz2 + 0.25d0*(Pab(mu,nu)*Pba(nu,mu) - Pba(mu,nu)*Pab(nu,mu))
|
||||
! end do
|
||||
! end do
|
||||
!
|
||||
! S2 = Sx2 + Sy2 + Sz2
|
||||
! Compute <S^2>
|
||||
|
||||
! Checl collinearity and coplanarity
|
||||
Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
|
||||
- 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab))
|
||||
|
||||
allocate(PP(nBas,nBas),Mx(nBas,nBas),My(nBas,nBas),Mz(nBas,nBas))
|
||||
Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
|
||||
- 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))
|
||||
|
||||
Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab-Pba)**2 &
|
||||
- 0.25d0*trace_matrix(nO,matmul(Paa,Paa) - matmul(Pbb,Pbb)) &
|
||||
+ 0.25d0*trace_matrix(nO,matmul(Pab,Pba) - matmul(Pba,Pab))
|
||||
|
||||
! deallocate(Paa,Pab,Pba,Pbb)
|
||||
|
||||
! Check collinearity and coplanarity
|
||||
|
||||
allocate(PP(nO,nO),Mx(nO,nO),My(nO,nO),Mz(nO,nO))
|
||||
|
||||
PP(:,:) = 0.5d0*(Paa(:,:) + Pbb(:,:))
|
||||
Mx(:,:) = 0.5d0*(Pba(:,:) + Pab(:,:))
|
||||
My(:,:) = 0.5d0*(Pba(:,:) - Pab(:,:))
|
||||
Mz(:,:) = 0.5d0*(Paa(:,:) - Pbb(:,:))
|
||||
|
||||
T(1,1) = trace_matrix(nBas,matmul(Mx,transpose(Mx)))
|
||||
T(1,2) = trace_matrix(nBas,matmul(Mx,transpose(My)))
|
||||
T(1,3) = trace_matrix(nBas,matmul(Mx,transpose(Mz)))
|
||||
T(2,1) = trace_matrix(nBas,matmul(My,transpose(Mx)))
|
||||
T(2,2) = trace_matrix(nBas,matmul(My,transpose(My)))
|
||||
T(2,3) = trace_matrix(nBas,matmul(My,transpose(Mz)))
|
||||
T(3,1) = trace_matrix(nBas,matmul(Mz,transpose(Mx)))
|
||||
T(3,2) = trace_matrix(nBas,matmul(Mz,transpose(My)))
|
||||
T(3,3) = trace_matrix(nBas,matmul(Mz,transpose(Mz)))
|
||||
! T(1,1) = trace_matrix(nBas,matmul(Mx,transpose(Mx)))
|
||||
! T(1,2) = - trace_matrix(nBas,matmul(Mx,transpose(My)))
|
||||
! T(1,3) = trace_matrix(nBas,matmul(Mx,transpose(Mz)))
|
||||
! T(2,1) = - trace_matrix(nBas,matmul(My,transpose(Mx)))
|
||||
! T(2,2) = + trace_matrix(nBas,matmul(My,transpose(My)))
|
||||
! T(2,3) = - trace_matrix(nBas,matmul(My,transpose(Mz)))
|
||||
! T(3,1) = trace_matrix(nBas,matmul(Mz,transpose(Mx)))
|
||||
! T(3,2) = - trace_matrix(nBas,matmul(Mz,transpose(My)))
|
||||
! T(3,3) = trace_matrix(nBas,matmul(Mz,transpose(Mz)))
|
||||
|
||||
print*,'Value of Tr(P - P^2)'
|
||||
lambda = trace_matrix(nBas,PP - matmul(PP,transpose(PP)))
|
||||
print*,lambda
|
||||
print*,2d0*trace_matrix(nO,PP)
|
||||
! print*,'Value of Tr(P - P^2)'
|
||||
! lambda = trace_matrix(nBas,PP - matmul(PP,transpose(PP)))
|
||||
! print*,lambda
|
||||
|
||||
print*,'Eigenvalues of T'
|
||||
vec(:,:) = T(:,:)
|
||||
call diagonalize_matrix(3,vec,val)
|
||||
print*,val
|
||||
! print*,'Eigenvalues of T'
|
||||
! vec(:,:) = T(:,:)
|
||||
! call diagonalize_matrix(3,vec,val)
|
||||
! print*,val
|
||||
|
||||
T(1,1) = - T(1,1) + lambda
|
||||
T(2,2) = - T(2,2) + lambda
|
||||
T(3,3) = - T(3,3) + lambda
|
||||
! T(1,1) = - T(1,1) + lambda
|
||||
! T(2,2) = - T(2,2) + lambda
|
||||
! T(3,3) = - T(3,3) + lambda
|
||||
|
||||
print*,'Eigenvalues of A'
|
||||
vec(:,:) = T(:,:)
|
||||
call diagonalize_matrix(3,vec,val)
|
||||
print*,val
|
||||
! print*,'Eigenvalues of A'
|
||||
! vec(:,:) = T(:,:)
|
||||
! call diagonalize_matrix(3,vec,val)
|
||||
! print*,val
|
||||
|
||||
deallocate(PP,Mx,My,Mz)
|
||||
! deallocate(PP,Mx,My,Mz)
|
||||
|
||||
! Dump results
|
||||
|
||||
@ -149,16 +151,24 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
|
||||
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 = ',EHF,' au'
|
||||
write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',EGHF,' au'
|
||||
write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
|
||||
write(*,'(A33,1X,F16.10,A3)') ' GHF energy = ',EHF + ENuc,' au'
|
||||
write(*,'(A33,1X,F16.10,A3)') ' GHF energy = ',EGHF + ENuc,' au'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO energy = ',e(HOMO)*HaToeV,' eV'
|
||||
write(*,'(A33,1X,F16.6,A3)') ' GHF LUMO energy = ',e(LUMO)*HaToeV,' eV'
|
||||
write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO energy = ',eHF(HOMO)*HaToeV,' eV'
|
||||
write(*,'(A33,1X,F16.6,A3)') ' GHF LUMO energy = ',eHF(LUMO)*HaToeV,' eV'
|
||||
write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
! write(*,'(A32,1X,F16.6)') ' <S**2> :',S2
|
||||
! write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A33,1X,F16.6)') ' <Sx> = ',Sx
|
||||
write(*,'(A33,1X,F16.6)') ' <Sy> = ',Sy
|
||||
write(*,'(A33,1X,F16.6)') ' <Sz> = ',Sz
|
||||
write(*,'(A33,1X,F16.6)') ' <S> = ',Sx+Sy+Sz
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A33,1X,F16.6)') ' <Sx**2> = ',Sx2
|
||||
write(*,'(A33,1X,F16.6)') ' <Sy**2> = ',Sy2
|
||||
write(*,'(A33,1X,F16.6)') ' <Sz**2> = ',Sz2
|
||||
write(*,'(A33,1X,F16.6)') ' <S**2> = ',Sx2+Sy2+Sz2
|
||||
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
|
||||
@ -171,13 +181,13 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' GHF orbital coefficients '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas2,nBas2,c)
|
||||
call matout(nBas2,nBas2,C)
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' GHF orbital energies (au) '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas2,1,e)
|
||||
call matout(nBas2,1,eHF)
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
|
||||
Loading…
Reference in New Issue
Block a user