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modifs print qsGW

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This commit is contained in:
Pierre-Francois Loos 2023-11-09 09:37:21 +01:00
parent 60b214a560
commit 068d88aa06
17 changed files with 224 additions and 109 deletions
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2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
F T F F F F T F
# MP2 MP3 # MP2 MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)

2
src/GW/GG0W0.f90
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@ -154,7 +154,7 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
! Dump results ! ! Dump results !
!--------------! !--------------!
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) call print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Deallocate memory ! Deallocate memory

2
src/GW/RG0W0.f90
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@ -157,7 +157,7 @@ subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
! Dump results ! ! Dump results !
!--------------! !--------------!
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Deallocate memory ! Deallocate memory

2
src/GW/SRG_qsGW.f90
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@ -279,7 +279,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
! Print results ! Print results
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole) call print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
enddo enddo
!------------------------------------------------------------------------ !------------------------------------------------------------------------

2
src/GW/evGGW.f90
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@ -155,7 +155,7 @@ subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Print results ! Print results
call print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) call print_evGGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Linear mixing or DIIS extrapolation ! Linear mixing or DIIS extrapolation

2
src/GW/evRGW.f90
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@ -157,7 +157,7 @@ subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Print results ! Print results
call print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) call print_evRGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Linear mixing or DIIS extrapolation ! Linear mixing or DIIS extrapolation

18
src/GW/print_G0W0.f90 → src/GW/print_GG0W0.f90
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@ -1,4 +1,4 @@
subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Print one-electron energies and other stuff for G0W0 ! Print one-electron energies and other stuff for G0W0
@ -27,7 +27,7 @@ subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' One-shot G0W0 calculation' write(*,*)' One-shot GG0W0 calculation'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|' '|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
@ -39,14 +39,14 @@ subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
enddo enddo
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'G0W0 HOMO energy =',eGW(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'GG0W0 HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0 LUMO energy =',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'GG0W0 LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0 HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'GG0W0 HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0 total energy =',ENuc + ERHF + EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@GG0W0 total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0 correlation energy =',EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@GG0W0 correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0 total energy =',ENuc + ERHF + EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@GG0W0 total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0 correlation energy =',EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@GG0W0 correlation energy =',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

53
src/GW/print_RG0W0.f90 Normal file
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@ -0,0 +1,53 @@
subroutine print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Print one-electron energies and other stuff for G0W0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: EcGM
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: SigC(nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGW(nBas)
integer :: p,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' One-shot RG0W0 calculation'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'RG0W0 HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'RG0W0 LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'RG0W0 HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@RG0W0 total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@RG0W0 correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@RG0W0 total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@RG0W0 correlation energy =',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine

2
src/GW/print_UG0W0.f90
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@ -40,7 +40,7 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------' ------------------------------------------------'
write(*,*)' Unrestricted one-shot G0W0 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)') &

22
src/GW/print_evGW.f90 → src/GW/print_evGGW.f90
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@ -1,4 +1,4 @@
subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) subroutine print_evGGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Print one-electron energies and other stuff for evGW ! Print one-electron energies and other stuff for evGW
@ -28,11 +28,7 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Dump results ! Dump results
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
if(nSCF < 10) then write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evGG',nSCF,'W',nSCF,' calculation'
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
endif
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|' '|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
@ -47,14 +43,14 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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,A60,F15.6,A3)') 'evGW HOMO energy =',eGW(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evGGW HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evGW LUMO energy =',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evGGW LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evGW HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evGGW HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW total energy =',ENuc + ERHF + EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGGW total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW correlation energy =',EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGGW correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW total energy =',ENuc + ERHF + EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@evGGW total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW correlation energy =',EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@evGGW correlation energy =',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

57
src/GW/print_evRGW.f90 Normal file
View File

@ -0,0 +1,57 @@
subroutine print_evRGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
! Print one-electron energies and other stuff for evGW
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO,nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: Conv
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: SigC(nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: EcRPA
double precision,intent(in) :: EcGM
integer :: p,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evRG',nSCF,'W',nSCF,' calculation'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'evRGW HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evRGW LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evRGW HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evRGW total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evRGW correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evRGW total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evRGW correlation energy =',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine

20
src/GW/print_evUGW.f90
View File

@ -42,11 +42,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------' ------------------------------------------------'
if(nSCF < 10) then write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation'
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
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)') &
@ -68,15 +64,15 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'evGW 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)') 'evGW 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)') 'evGW 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@evGW 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@evGW correlation energy:',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy:',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@evGW 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@evGW correlation energy:',sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy:',sum(EcGM(:)),' au'
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,*) write(*,*)

52
src/GW/print_qsGGW.f90
View File

@ -48,9 +48,11 @@ subroutine print_qsGGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
if(nSCF < 10) then if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent qsRG',nSCF,'W',nSCF,' calculation'
elseif(nSCF < 100) then
write(*,'(1X,A22,I2,A1,I2,A12)')' Self-consistent qsRG',nSCF,'W',nSCF,' calculation'
else else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent qsRG',nSCF,'W',nSCF,' calculation'
endif endif
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
@ -66,14 +68,14 @@ subroutine print_qsGGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
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,A60,F15.6,A3)') 'qsGGW HOMO energy =',eGW(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsGGW HOMO energy = ',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsGGW LUMO energy =',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsGGW LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsGGW HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsGGW HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' qsGGW total energy =',ENuc + EqsGW,' au' write(*,'(2X,A60,F15.6,A3)') ' qsGGW total energy = ',ENuc + EqsGW,' au'
write(*,'(2X,A60,F15.6,A3)') ' qsGGW exchange energy =',Ex,' au' write(*,'(2X,A60,F15.6,A3)') ' qsGGW exchange energy = ',Ex,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@qsgGW correlation energy =',EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@qsGGW correlation energy = ',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@qsGGW correlation energy =',EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@qsGGW correlation energy = ',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -83,38 +85,38 @@ subroutine print_qsGGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
write(*,*) write(*,*)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' Summary ' write(*,'(A33)') ' Summary '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au' write(*,'(A33,1X,F16.10,A3)') ' One-electron energy = ',ET + EV,' au'
write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au' write(*,'(A33,1X,F16.10,A3)') ' Kinetic energy = ',ET,' au'
write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au' write(*,'(A33,1X,F16.10,A3)') ' Potential energy = ',EV,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au' write(*,'(A33,1X,F16.10,A3)') ' Two-electron energy = ',EJ + Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au' write(*,'(A33,1X,F16.10,A3)') ' Hartree energy = ',EJ,' au'
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au' write(*,'(A33,1X,F16.10,A3)') ' Exchange energy = ',Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',EcGM,' au' write(*,'(A33,1X,F16.10,A3)') ' Correlation energy = ',EcGM,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',EqsGW,' au'
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' qsGGW energy: ',ENuc + EqsGW,' au' write(*,'(A33,1X,F16.10,A3)') ' qsGGW energy = ',ENuc + EqsGW,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(A36)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') '-----------------------------------------'
write(*,*) write(*,*)
if(dump_orb) then if(dump_orb) then
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGGW orbital coefficients' write(*,'(A32)') ' Generalized qsGW orbital coefficients '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas,nBas,c) call matout(nBas,nBas,c)
write(*,*) write(*,*)
end if end if
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGGW orbital energies' write(*,'(A32)') ' Generalized qsGW orbital energies (au)'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eGW) call vecout(nBas,eGW)
write(*,*) write(*,*)
endif endif

63
src/GW/print_qsGW.f90 → src/GW/print_qsRGW.f90
View File

@ -1,6 +1,6 @@
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole) subroutine print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
! Print one-electron energies and other stuff for qsGW ! Print useful information about qsRGW calculation
implicit none implicit none
include 'parameters.h' include 'parameters.h'
@ -14,7 +14,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex
double precision,intent(in) :: ET double precision,intent(in) :: ET
double precision,intent(in) :: EV double precision,intent(in) :: EV
double precision,intent(in) :: EJ double precision,intent(in) :: EJ
double precision,intent(in) :: Ex double precision,intent(in) :: EK
double precision,intent(in) :: EcGM double precision,intent(in) :: EcGM
double precision,intent(in) :: EcRPA double precision,intent(in) :: EcRPA
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
@ -48,10 +48,12 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
if(nSCF < 10) then if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent qsRG',nSCF,'W',nSCF,' calculation'
elseif(nSCF < 100) then
write(*,'(1X,A22,I2,A1,I2,A12)')' Self-consistent qsRG',nSCF,'W',nSCF,' calculation'
else else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation' write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent qsRG',nSCF,'W',nSCF,' calculation'
endif end if
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|' '|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
@ -66,14 +68,14 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex
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,A60,F15.6,A3)') 'qsGW HOMO energy =',eGW(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsRGW HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsGW LUMO energy =',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsRGW LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'qsGW HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsRGW HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' qsGW total energy =',ENuc + EqsGW,' au' write(*,'(2X,A60,F15.6,A3)') ' qsRGW total energy =',ENuc + EqsGW,' au'
write(*,'(2X,A60,F15.6,A3)') ' qsGW exchange energy =',Ex,' au' write(*,'(2X,A60,F15.6,A3)') ' qsRGW exchange energy =',EK,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@qsGW correlation energy =',EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@qsRGW correlation energy =',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@qsGW correlation energy =',EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@qsRGW correlation energy =',EcRPA,' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -83,41 +85,40 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex
write(*,*) write(*,*)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' Summary ' write(*,'(A33)') ' Summary '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au' write(*,'(A33,1X,F16.10,A3)') ' One-electron energy = ',ET + EV,' au'
write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au' write(*,'(A33,1X,F16.10,A3)') ' Kinetic energy = ',ET,' au'
write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au' write(*,'(A33,1X,F16.10,A3)') ' Potential energy = ',EV,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au' write(*,'(A33,1X,F16.10,A3)') ' Two-electron energy = ',EJ + EK,' au'
write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au' write(*,'(A33,1X,F16.10,A3)') ' Hartree energy = ',EJ,' au'
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au' write(*,'(A33,1X,F16.10,A3)') ' Exchange energy = ',EK,' au'
write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',EcGM,' au' write(*,'(A33,1X,F16.10,A3)') ' Correlation energy = ',EcGM,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',EqsGW,' au'
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au' write(*,'(A33,1X,F16.10,A3)') ' qsRGW energy = ',ENuc + EqsGW,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(A36)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,*) write(*,*)
if(dump_orb) then if(dump_orb) then
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGW MO coefficients' write(*,'(A50)') ' Restricted qsGW orbital coefficients'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas,nBas,c) call matout(nBas,nBas,c)
write(*,*) write(*,*)
end if end if
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGW MO energies' write(*,'(A50)') ' Restricted qsGW orbital energies (au) '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eGW) call vecout(nBas,eGW)
write(*,*) write(*,*)
endif endif
end subroutine end subroutine

8
src/GW/print_qsUGW.f90
View File

@ -65,11 +65,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
------------------------------------------------' ------------------------------------------------'
if(nSCF < 10) then write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation'
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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)') &
@ -153,7 +149,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.' write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(19X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)

10
src/GW/qsRGW.f90
View File

@ -62,7 +62,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
double precision :: ET double precision :: ET
double precision :: EV double precision :: EV
double precision :: EJ double precision :: EJ
double precision :: Ex double precision :: EK
double precision :: EqsGW double precision :: EqsGW
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
@ -73,7 +73,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
double precision :: dipole(ncart) double precision :: dipole(ncart)
logical :: dRPA = .true. logical :: dRPA = .true.
logical :: print_W = .true. logical :: print_W = .false.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
@ -245,16 +245,16 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Exchange energy ! Exchange energy
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K)) EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
! Total energy ! Total energy
EqsGW = ET + EV + EJ + Ex EqsGW = ET + EV + EJ + EK
! Print results ! Print results
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole) call print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigCp,Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
enddo enddo
!------------------------------------------------------------------------ !------------------------------------------------------------------------

14
src/utils/utils.f90
View File

@ -143,6 +143,20 @@ subroutine matout(m,n,A)
end subroutine end subroutine
!------------------------------------------------------------------------
subroutine vecout(m,A)
! Print the N vector A
implicit none
integer,intent(in) :: m
double precision,intent(in) :: A(m)
call matout(m,1,A)
end subroutine
!------------------------------------------------------------------------ !------------------------------------------------------------------------
subroutine trace_vector(n,v,Tr) subroutine trace_vector(n,v,Tr)