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remove silly warning in print

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This commit is contained in:
Pierre-Francois Loos 2023-11-14 22:00:23 +01:00
parent 5ebe76056d
commit d22ee6a560
6 changed files with 80 additions and 80 deletions
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24
src/GF/print_UG0F2.f90
View File

@ -37,17 +37,17 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,*)' Unrestricted one-shot G0F2 calculation (eV)' write(*,*)' Unrestricted one-shot G0F2 calculation (eV)'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
do p=1,nBas do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
@ -55,17 +55,17 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|' Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'UG0F2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'UG0F2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') ' UG0F2 total energy :',ENuc + EUHF + sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' UG0F2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' UG0F2 correlation energy:',sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' UG0F2 correlation energy:',sum(Ec(:)),' au'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine

28
src/GF/print_evUGF2.f90
View File

@ -39,21 +39,21 @@ subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
if(nSCF < 10) then if(nSCF < 10) then
write(*,'(1X,A21,I1,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation' write(*,'(1X,A21,I1,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
else else
write(*,'(1X,A21,I2,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation' write(*,'(1X,A21,I2,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation'
endif endif
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
do p=1,nBas do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
@ -61,21 +61,21 @@ subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|' Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') ' evGF2 total energy :',ENuc + EUHF + sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' evGF2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' evGF2 correlation energy:',sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' evGF2 correlation energy:',sum(Ec(:)),' au'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine

28
src/GF/print_qsUGF2.f90
View File

@ -66,21 +66,21 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
if(nSCF < 10) then if(nSCF < 10) then
write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
else else
write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
endif endif
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
do p=1,nBas do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
@ -88,22 +88,22 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|' Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 total energy:',ENuc + EqsGF2,' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 total energy:',ENuc + EqsGF2,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 exchange energy:',sum(Ex(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 exchange energy:',sum(Ex(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 correlation energy:',sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 correlation energy:',sum(Ec(:)),' au'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,*) write(*,*)
! Dump results for final iteration ! Dump results for final iteration

24
src/GW/print_UG0W0.f90
View File

@ -38,17 +38,17 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,*)' One-shot UG0W0 calculation (eV)' write(*,*)' One-shot UG0W0 calculation (eV)'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|' '|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
do p=1,nBas do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
@ -56,19 +56,19 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy = ',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy = ',ENuc + EUHF + EcRPA,' au' write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy = ',EcRPA,' au' write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy = ',EcRPA,' au'
write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy = ',ENuc + EUHF + sum(EcGM(:)),' au' write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy = ',ENuc + EUHF + sum(EcGM(:)),' au'
write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy = ',sum(EcGM(:)),' au' write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy = ',sum(EcGM(:)),' au'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine

28
src/GW/print_evUGW.f90
View File

@ -40,8 +40,8 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
if(nSCF < 10) then if(nSCF < 10) then
write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
elseif(nSCF < 100) then elseif(nSCF < 100) then
@ -49,14 +49,14 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
else else
write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
end if end if
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|' '|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
do p=1,nBas do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
@ -64,23 +64,23 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy = ',ENuc + EUHF + EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy = ',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy = ',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy = ',ENuc + EUHF + sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy = ',ENuc + EUHF + sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy = ',sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy = ',sum(EcGM(:)),' au'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
-------------------------------------------------' '------------------------------------------------'
write(*,*) write(*,*)
end subroutine end subroutine

28
src/GW/print_qsUGW.f90
View File

@ -62,8 +62,8 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
if(nSCF < 10) then if(nSCF < 10) then
write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
elseif(nSCF < 100) then elseif(nSCF < 100) then
@ -71,14 +71,14 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,
else else
write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
end if end if
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|' '|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
do p=1,nBas do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
@ -86,23 +86,23 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,
Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-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 total energy = ',ENuc + EqsGW,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy = ',sum(Ex(:)),' 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)') ' GM@qsUGW correlation energy = ',sum(EcGM(:)),' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy = ',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy = ',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------'&
------------------------------------------------' '------------------------------------------------'
write(*,*) write(*,*)
! Dump results for final iteration ! Dump results for final iteration