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Reorganizing the guess selection in RHF #42

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0f8fb53
Corrected order for guess types in RHF
marm314 Mar 5, 2026
70f80ea
Merge branch 'master' of github.com:pfloos/QuAcK
marm314 Mar 6, 2026
a20e77b
Corrected name change R in scGWB
marm314 Mar 6, 2026
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2 changes: 1 addition & 1 deletion src/GWiw/scGWB_AO_itau_iw.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -752,7 +752,7 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
write(*,'(A50)') '---------------------------------------'
write(*,*)
write(*,'(a,f15.8,a,i5,a)') ' Trace scGWB ',trace_1_rdm,' after ',iter,' global iterations '
write(*,'(a,f15.8)') ' Change of P ',diff_Rao
write(*,'(a,f15.8)') ' Change of R ',diff_Rao
write(*,'(a,f15.8)') ' Chem. Pot. ',chem_pot
write(*,'(a,f15.8)') ' N anomalus ',N_anom
write(*,'(a,f15.8)') ' Enuc ',ENuc
Expand Down
49 changes: 35 additions & 14 deletions src/HF/RHF.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -95,9 +95,19 @@ subroutine RHF(dotest,doaordm,maxSCF,thresh,max_diis,guess_type,level_shift,writ
allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_Sq,max_diis))

! Guess coefficients and density matrix
! Guess coefficients and/or density matrix

call mo_guess(nBas,nOrb,guess_type,S,Hc,X,c)
if(guess_type == 6) then
! Read MO Coefficients from file
print *, "Reading MO Coefficients from MOs dir..."
allocate(tmp(nBas,nBas))
call read_matin(nBas,nBas,tmp,"real_MOs_alpha.dat")
c(:,:) = tmp
deallocate(tmp)
end if
P(:,:) = 2d0 * matmul(c(:,1:nO), transpose(c(:,1:nO)))
! If guess_type is read density and files P_ao_bin and/or P_ao_form exists
if(guess_type == 5) then
inquire(file='P_ao_bin', exist=file_exists)
if(file_exists) then
Expand All @@ -110,16 +120,24 @@ subroutine RHF(dotest,doaordm,maxSCF,thresh,max_diis,guess_type,level_shift,writ
enddo
close(314)
endif
inquire(file='P_ao_form', exist=file_exists)
if(file_exists) then
write(*,*) 'Reading P_ao_form matrix...'
open(unit=314, form='formatted', file='P_ao_form', status='old')
ibas=1;jbas=0;
do
read(314,*) Val
jbas=jbas+1
if(jbas>nBas) then
ibas=ibas+1
jbas=1
endif
P(ibas,jbas)=Val
if(ibas==jbas .and. ibas==nBas) exit
enddo
close(314)
endif
endif
if(guess_type == 6) then
! Read MO Coefficients from file
print *, "Reading MO Coefficients from MOs dir..."
allocate(tmp(nBas,nBas))
call read_matin(nBas,nBas,tmp,"real_MOs_alpha.dat")
c(:,:) = tmp
deallocate(tmp)
end if
P(:,:) = 2d0 * matmul(c(:,1:nO), transpose(c(:,1:nO)))

! call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
! c(1,1), nBas, c(1,1), nBas, &
Expand Down Expand Up @@ -212,10 +230,13 @@ subroutine RHF(dotest,doaordm,maxSCF,thresh,max_diis,guess_type,level_shift,writ
! 0.d0, P(1,1), nBas)

! Dump results
! write(*,*) 'P^ao iter ',nSCF
! do iorb=1,nBas
! write(*,'(*(f10.5))') 0.5d0*P(iorb,1:nOrb)
! enddo
inquire(file='Print_Pao', exist=file_exists)
if(file_exists) then
write(*,*) 'P^ao iter ',nSCF
do iorb=1,nBas
write(*,'(*(f10.5))') 0.5d0*P(iorb,1:nOrb)
enddo
endif

write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,E10.2,1X,A1,1X)') &
'|',nSCF,'|',ERHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
Expand Down