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bug fix in qsUGW

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This commit is contained in:
Pierre-Francois Loos 2020-11-03 21:47:57 +01:00
parent fc4a062326
commit 5df03b58ac
7 changed files with 39 additions and 36 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
F F F F F T
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

6
input/options
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@ -1,11 +1,11 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
128 0.0000001 T 10 1 1 T 128 0.0000001 T 5 1 1 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F F F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

4
mol/furan.xyz
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@ -1,5 +1,5 @@
9 9
Furan,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.09204092 -0.31777753 C 0.00000000 1.09204092 -0.31777753
C 0.00000000 -1.09204092 -0.31777753 C 0.00000000 -1.09204092 -0.31777753
C 0.00000000 0.71623383 0.98604985 C 0.00000000 0.71623383 0.98604985
@ -8,4 +8,4 @@ O 0.00000000 0.00000000 -1.13214994
H 0.00000000 2.04440888 -0.81369302 H 0.00000000 2.04440888 -0.81369302
H 0.00000000 -2.04440888 -0.81369302 H 0.00000000 -2.04440888 -0.81369302
H 0.00000000 1.37146217 1.83713421 H 0.00000000 1.37146217 1.83713421
H 0.00000000 -1.37146217 1.83713421 H 0.00000000 -1.37146217 1.83713421

12
src/MBPT/print_evUGW.f90
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@ -1,4 +1,4 @@
subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA) subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for evGW ! Print one-electron energies and other stuff for evGW
@ -9,10 +9,10 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
integer,intent(in) :: nSCF integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF double precision,intent(in) :: ERHF
double precision,intent(in) :: EcRPA double precision,intent(in) :: EcRPA
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
double precision,intent(in) :: e(nBas,nspin) double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: SigC(nBas,nspin) double precision,intent(in) :: SigC(nBas,nspin)
double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: Z(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin) double precision,intent(in) :: eGW(nBas,nspin)
@ -32,7 +32,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
Gap(ispin) = LUMO(ispin) - HOMO(ispin) Gap(ispin) = LUMO(ispin) - HOMO(ispin)
else else
HOMO(ispin) = 0d0 HOMO(ispin) = 0d0
LUMO(ispin) = e(1,ispin) LUMO(ispin) = eGW(1,ispin)
Gap(ispin) = 0d0 Gap(ispin) = 0d0
end if end if
end do end do
@ -57,7 +57,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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)') &
'|',p,'|',e(p,1)*HaToeV,e(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', & '|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
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
@ -72,7 +72,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + ERHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'

9
src/MBPT/print_qsGW.f90
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@ -1,6 +1,5 @@
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW,dipole) subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW,dipole)
! Print one-electron energies and other stuff for qsGW ! Print one-electron energies and other stuff for qsGW
implicit none implicit none
@ -32,11 +31,13 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
LUMO = HOMO + 1 LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO) Gap = eGW(LUMO)-eGW(HOMO)
! Compute energies
ET = trace_matrix(nBas,matmul(P,T)) ET = trace_matrix(nBas,matmul(P,T))
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
Ec = 0.5d0*trace_matrix(nBas,matmul(P,SigC)) Ec = 0.50d0*trace_matrix(nBas,matmul(P,SigC))
EqsGW = ET + EV + EJ + Ex + Ec EqsGW = ET + EV + EJ + Ex + Ec
! Dump results ! Dump results
@ -49,12 +50,12 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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)') &
'|','#','|','e_HF (eV)','|','e_QP-e_HF (eV)','|','Z','|','e_QP (eV)','|' '|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
do x=1,nBas do x=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)') & 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)') &
'|',x,'|',eHF(x)*HaToeV,'|',(eGW(x)-eHF(x))*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|' '|',x,'|',eHF(x)*HaToeV,'|',SigC(x,x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
enddo enddo
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

19
src/MBPT/print_qsUGW.f90
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@ -1,4 +1,4 @@
subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, & subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigC,Z,dipole) ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigC,Z,dipole)
! Print one-electron energies and other stuff for qsUGW ! Print one-electron energies and other stuff for qsUGW
@ -21,6 +21,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
double precision,intent(in) :: EqsGW double precision,intent(in) :: EqsGW
double precision,intent(in) :: Conv double precision,intent(in) :: Conv
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin) double precision,intent(in) :: eGW(nBas,nspin)
double precision,intent(in) :: cGW(nBas,nBas,nspin) double precision,intent(in) :: cGW(nBas,nBas,nspin)
double precision,intent(in) :: PGW(nBas,nBas,nspin) double precision,intent(in) :: PGW(nBas,nBas,nspin)
@ -84,7 +85,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
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)') &
'|',p,'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|',SigC(p,p,1)*HaToeV,SigC(p,p,2)*HaToeV,'|', & '|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,p,1)*HaToeV,SigC(p,p,2)*HaToeV,'|', &
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
@ -94,15 +95,15 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV write(*,'(2X,A30,F15.6)') 'qsUGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',minval(LUMO(:))*HaToeV write(*,'(2X,A30,F15.6)') 'qsUGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV write(*,'(2X,A30,F15.6)') 'qsUGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc write(*,'(2X,A30,F15.6)') ' qsUGW total energy =',EqsGW + ENuc
write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',sum(Ex(:)) write(*,'(2X,A30,F15.6)') ' qsUGW exchange energy =',sum(Ex(:))
write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',sum(Ec(:)) write(*,'(2X,A30,F15.6)') ' qsUGW correlation energy =',sum(Ec(:))
write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA write(*,'(2X,A30,F15.6)') 'RPA@qsUGW correlation energy =',EcRPA
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,*) write(*,*)

23
src/MBPT/qsUGW.f90
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@ -308,33 +308,34 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
! Kinetic energy ! Kinetic energy
do ispin=1,nspin do is=1,nspin
ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:))) ET(is) = trace_matrix(nBas,matmul(P(:,:,is),T(:,:)))
end do end do
! Potential energy ! Potential energy
do ispin=1,nspin do is=1,nspin
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:))) EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:)))
end do end do
! Coulomb energy ! Coulomb energy
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1))) EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) EJ(2) = 1.0d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2))) EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
! Exchange energy ! Exchange energy
do ispin=1,nspin do is=1,nspin
Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin))) Ex(is) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,is),K(:,:,is)))
end do end do
! Correlation energy ! Correlation energy
Ec(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),SigC(:,:,1))) Ec(1) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,1)))
Ec(2) = trace_matrix(nBas,matmul(P(:,:,1),SigC(:,:,2))) Ec(2) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,2))) &
Ec(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),SigC(:,:,2))) + 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,1)))
Ec(3) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,2)))
! Total energy ! Total energy
@ -345,7 +346,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,c,P,S,T,V,J,K,ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigC,Z,dipole) call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,S,T,V,J,K,ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigCp,Z,dipole)
enddo enddo
!------------------------------------------------------------------------ !------------------------------------------------------------------------