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Merged
pfloos merged 2 commits into from
Feb 16, 2026
Merged

Incl. printing energy contributions scGWB #40

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2938ed5
Print E contirb HFB
marm314 Feb 16, 2026
33da4e8
Merge branch 'master' of github.com:pfloos/QuAcK
marm314 Feb 16, 2026
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16 changes: 14 additions & 2 deletions src/GWiw/scGWB_AO_itau_iw.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -256,7 +256,6 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
cHFB_gorkov=0d0
cHFB_gorkov(1:nBas ,1:nOrb ) = cHFB(1:nBas,1:nOrb)
cHFB_gorkov(nBas+1:nBas_twice,nOrb+1:nOrb_twice) = cHFB(1:nBas,1:nOrb)
! eQP_old(:)=eQP_state(:)
H_ao_hfb=0d0
H_ao_hfb(1:nBas,1:nBas)=Hc(1:nBas,1:nBas)
Ehfbl=0d0
Expand Down Expand Up @@ -588,10 +587,12 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
H_ao_hfb=0d0
H_ao_hfb(1:nBas,1:nBas)=Hc(1:nBas,1:nBas)
Ehfbl=0d0
Ecore=0d0; Eh=0d0; Ex=0d0; Epair=0d0;
do ibas=1,nBas
do jbas=1,nBas
obas=nBas+1+(jbas-1)
Ehfbl=Ehfbl+2d0*R_ao(ibas,jbas)*Hc(ibas,jbas)
Ecore=Ecore+2d0*R_ao(ibas,jbas)*Hc(ibas,jbas)
do kbas=1,nBas
do lbas=1,nBas
qbas=nBas+1+(lbas-1)
Expand All @@ -601,6 +602,9 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
Ehfbl=Ehfbl+2d0*R_ao(kbas,lbas)*R_ao(ibas,jbas)*vMAT(1+(lbas-1)+(kbas-1)*nBas,1+(jbas-1)+(ibas-1)*nBas) &
-R_ao(kbas,lbas)*R_ao(ibas,jbas)*vMAT(1+(jbas-1)+(kbas-1)*nBas,1+(lbas-1)+(ibas-1)*nBas) &
+sigma*R_ao(kbas,qbas)*R_ao(ibas,obas)*vMAT(1+(ibas-1)+(kbas-1)*nBas,1+(jbas-1)+(lbas-1)*nBas)
Eh=Eh+2d0*R_ao(kbas,lbas)*R_ao(ibas,jbas)*vMAT(1+(lbas-1)+(kbas-1)*nBas,1+(jbas-1)+(ibas-1)*nBas)
Ex=Ex-R_ao(kbas,lbas)*R_ao(ibas,jbas)*vMAT(1+(jbas-1)+(kbas-1)*nBas,1+(lbas-1)+(ibas-1)*nBas)
Epair=Epair+sigma*R_ao(kbas,qbas)*R_ao(ibas,obas)*vMAT(1+(ibas-1)+(kbas-1)*nBas,1+(jbas-1)+(lbas-1)*nBas)
enddo
enddo
enddo
Expand Down Expand Up @@ -676,6 +680,10 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
write(*,'(a,f15.8)') ' Change of R ',diff_Rao
write(*,'(a,f15.8)') ' Chem. Pot. ',chem_pot
write(*,'(a,f15.8)') ' Enuc ',ENuc
write(*,'(a,f15.8)') ' Ehcore ',Ecore
write(*,'(a,f15.8)') ' Hartree ',Eh
write(*,'(a,f15.8)') ' Exchange ',Ex
write(*,'(a,f15.8)') ' Epairing ',Epair
write(*,'(a,f15.8)') ' Ehfbl ',Ehfbl
write(*,'(a,f15.8)') ' EcGM ',EcGM
write(*,'(a,f15.8)') ' Eelec ',Ehfbl+EcGM
Expand Down Expand Up @@ -746,6 +754,10 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
write(*,'(a,f15.8)') ' Chem. Pot. ',chem_pot
write(*,'(a,f15.8)') ' N anomalus ',N_anom
write(*,'(a,f15.8)') ' Enuc ',ENuc
write(*,'(a,f15.8)') ' Ehcore ',Ecore
write(*,'(a,f15.8)') ' Hartree ',Eh
write(*,'(a,f15.8)') ' Exchange ',Ex
write(*,'(a,f15.8)') ' Epairing ',Epair
write(*,'(a,f15.8)') ' Ehfbl ',Ehfbl
write(*,'(a,f15.8)') ' EcGM ',EcGM
write(*,'(a,f15.8)') ' Eelec ',Ehfbl+EcGM
Expand Down Expand Up @@ -822,7 +834,7 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
R_ao_old(1:nBas,nBas+1:nBas_twice)))
write(*,'(a,f15.8)') ' N anomalus ',N_anom
write(*,'(a,f15.8)') ' Enuc ',ENuc
write(*,'(a,f15.8)') ' Hcore ',Ecore
write(*,'(a,f15.8)') ' Ehcore ',Ecore
write(*,'(a,f15.8)') ' Hartree ',Eh
write(*,'(a,f15.8)') ' Exchange ',Ex
write(*,'(a,f15.8)') ' Epairing ',Epair
Expand Down
22 changes: 20 additions & 2 deletions src/GWiw/scGW_AO_itau_iw.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,7 @@ subroutine scGW_AO_itau_iw(nBas,nOrb,nO,maxSCF,maxDIIS,dolinGW,restart_scGW,verb
double precision :: rcond
double precision :: rcondP
double precision :: alpha_mixing
double precision :: Ehfl,EcGM
double precision :: Ehfl,EcGM,Ehcore,Ehartree,Ex
double precision :: eta,diff_Pao
double precision :: nElectrons
double precision :: err_EcGM
Expand Down Expand Up @@ -459,16 +459,22 @@ subroutine scGW_AO_itau_iw(nBas,nOrb,nO,maxSCF,maxDIIS,dolinGW,restart_scGW,verb
! Build F
iter_fock=iter_fock+1
F_ao=Hc
Ehcore=0d0
Ehfl=0d0
Ehartree=0d0
Ex=0d0
do ibas=1,nBas
do jbas=1,nBas
Ehfl=Ehfl+P_ao(ibas,jbas)*Hc(ibas,jbas)
Ehcore=Ehcore+P_ao(ibas,jbas)*Hc(ibas,jbas)
do kbas=1,nBas
do lbas=1,nBas
F_ao(ibas,jbas)=F_ao(ibas,jbas)+P_ao(kbas,lbas)*vMAT(1+(lbas-1)+(kbas-1)*nBas,1+(jbas-1)+(ibas-1)*nBas) &
-0.5d0*P_ao(kbas,lbas)*vMAT(1+(jbas-1)+(kbas-1)*nBas,1+(lbas-1)+(ibas-1)*nBas)
Ehfl=Ehfl+0.5d0*P_ao(kbas,lbas)*P_ao(ibas,jbas)*vMAT(1+(lbas-1)+(kbas-1)*nBas,1+(jbas-1)+(ibas-1)*nBas) &
-0.25d0*P_ao(kbas,lbas)*P_ao(ibas,jbas)*vMAT(1+(jbas-1)+(kbas-1)*nBas,1+(lbas-1)+(ibas-1)*nBas)
Ehartree=Ehartree+0.5d0*P_ao(kbas,lbas)*P_ao(ibas,jbas)*vMAT(1+(lbas-1)+(kbas-1)*nBas,1+(jbas-1)+(ibas-1)*nBas)
Ex=Ex-0.25d0*P_ao(kbas,lbas)*P_ao(ibas,jbas)*vMAT(1+(jbas-1)+(kbas-1)*nBas,1+(lbas-1)+(ibas-1)*nBas)
enddo
enddo
enddo
Expand Down Expand Up @@ -542,6 +548,9 @@ subroutine scGW_AO_itau_iw(nBas,nOrb,nO,maxSCF,maxDIIS,dolinGW,restart_scGW,verb
write(*,'(a,f15.8)') ' Change of P ',diff_Pao
write(*,'(a,f15.8)') ' Chem. Pot. ',chem_pot
write(*,'(a,f15.8)') ' Enuc ',ENuc
write(*,'(a,f15.8)') ' Ehcore ',Ehcore
write(*,'(a,f15.8)') ' Hartree ',Ehartree
write(*,'(a,f15.8)') ' Exchange ',Ex
write(*,'(a,f15.8)') ' Ehfl ',Ehfl
write(*,'(a,f15.8)') ' EcGM ',EcGM
write(*,'(a,f15.8)') ' Eelec ',Ehfl+EcGM
Expand Down Expand Up @@ -609,6 +618,9 @@ subroutine scGW_AO_itau_iw(nBas,nOrb,nO,maxSCF,maxDIIS,dolinGW,restart_scGW,verb
write(*,'(a,f15.8)') ' Change of P ',diff_Pao
write(*,'(a,f15.8)') ' Chem. Pot. ',chem_pot
write(*,'(a,f15.8)') ' Enuc ',ENuc
write(*,'(a,f15.8)') ' Ehcore ',Ehcore
write(*,'(a,f15.8)') ' Hartree ',Ehartree
write(*,'(a,f15.8)') ' Exchange ',Ex
write(*,'(a,f15.8)') ' Ehfl ',Ehfl
write(*,'(a,f15.8)') ' EcGM ',EcGM
write(*,'(a,f15.8)') ' Eelec ',Ehfl+EcGM
Expand Down Expand Up @@ -663,14 +675,17 @@ subroutine scGW_AO_itau_iw(nBas,nOrb,nO,maxSCF,maxDIIS,dolinGW,restart_scGW,verb
trace_1_rdm=trace_1_rdm+P_ao_old(ibas,jbas)*S(ibas,jbas)
enddo
enddo
Ehfl=0d0
Ehfl=0d0;Ehartree=0d0;Ex=0d0;Ehcore=0d0;
do ibas=1,nBas
do jbas=1,nBas
Ehfl=Ehfl+P_ao_old(ibas,jbas)*Hc(ibas,jbas)
Ehcore=Ehcore+P_ao_old(ibas,jbas)*Hc(ibas,jbas)
do kbas=1,nBas
do lbas=1,nBas
Ehfl=Ehfl+0.5d0*P_ao_old(kbas,lbas)*P_ao_old(ibas,jbas)*vMAT(1+(lbas-1)+(kbas-1)*nBas,1+(jbas-1)+(ibas-1)*nBas) &
-0.25d0*P_ao_old(kbas,lbas)*P_ao_old(ibas,jbas)*vMAT(1+(jbas-1)+(kbas-1)*nBas,1+(lbas-1)+(ibas-1)*nBas)
Ehartree=Ehartree+0.5d0*P_ao(kbas,lbas)*P_ao(ibas,jbas)*vMAT(1+(lbas-1)+(kbas-1)*nBas,1+(jbas-1)+(ibas-1)*nBas)
Ex=Ex-0.25d0*P_ao(kbas,lbas)*P_ao(ibas,jbas)*vMAT(1+(jbas-1)+(kbas-1)*nBas,1+(lbas-1)+(ibas-1)*nBas)
enddo
enddo
enddo
Expand All @@ -680,6 +695,9 @@ subroutine scGW_AO_itau_iw(nBas,nOrb,nO,maxSCF,maxDIIS,dolinGW,restart_scGW,verb
Occ=-Occ
cNO=matmul(cHF,U_mo)
write(*,'(a,f15.8)') ' Enuc ',ENuc
write(*,'(a,f15.8)') ' Ehcore ',Ehcore
write(*,'(a,f15.8)') ' Ehartree ',Ehartree
write(*,'(a,f15.8)') ' Ex ',Ex
write(*,'(a,f15.8)') ' Ehfl ',Ehfl
write(*,'(a,f15.8)') ' EcGM ',EcGM
write(*,'(a,f15.8)') ' Eelec ',Ehfl+EcGM
Expand Down