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big cleanup for print

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This commit is contained in:
Pierre-Francois Loos 2023-11-27 14:29:42 +01:00
parent 576d1f4b1a
commit c46ab4558b
2 changed files with 151 additions and 85 deletions
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51
src/GW/ufG0W0.f90
View File

@ -73,10 +73,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
allocate(H(nH,nH),eGW(nH),Z(nH))
if (not(TDA_W)) then
allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
end if
! Initialization
dRPA = .true.
@ -239,6 +235,10 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ispin = 1
! Memory allocation
allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
!-------------------!
! Compute screening !
!-------------------!
@ -320,6 +320,10 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
end do
! Memory deallocation
deallocate(Om,Aph,Bph,XpY,XmY,rho)
call wall_time(end_timing)
timing = end_timing - start_timing
@ -376,10 +380,13 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
if(verbose) then
if(TDA_W) then
! TDA printing format
do s=1,nH
if(eGW(s) < eF .and. eGW(s) > eF - window) then
! if(Z(s) > cutoff1) then
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
@ -396,10 +403,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
if(TDA_W) then
! TDA printing format
ija = 0
do i=nC+1,nO
do j=nC+1,nO
@ -428,10 +431,36 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
end do
write(*,*)'-------------------------------------------------------------'
write(*,*)
end if
end do
else
! non-TDA printing format
do s=1,nH
if(eGW(s) < eF .and. eGW(s) > eF - window) then
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Conf. (p,ia) ',' Coefficient ',' Weight '
write(*,*)'-------------------------------------------------------------'
if(p <= nO) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
if(p > nO) &
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
ija = 0
do i=nC+1,nO
do ja=1,nS
@ -456,8 +485,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
end do
end if
write(*,*)'-------------------------------------------------------------'
write(*,*)
@ -467,6 +494,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end if
end if
end do
end subroutine

63
src/GW/ufGW.f90
View File

@ -334,6 +334,10 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
end do
! Memory deallocation
deallocate(Om,Aph,Bph,XpY,XmY,rho)
call wall_time(end_timing)
timing = end_timing - start_timing
@ -393,29 +397,32 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
if(verbose) then
if(TDA_W) then
! TDA printing format
do s=1,nH
if(eGW(s) < eF .and. eGW(s) > eF - window) then
! if(Z(s) > cutoff1) then
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,'(1X,A12,1X,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Eigenvalue #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Configuration ',' Coefficient ',' Weight '
write(*,*)'-------------------------------------------------------------'
if(p <= nO) &
do p=nC+1,nO
if(abs(H(p,s)) > cutoff2) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
if(p > nO) &
' (',p,') ',H(p,s),H(p,s)**2
end do
do p=nO+1,nBas-nR
if(abs(H(p,s)) > cutoff2) &
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
if(TDA_W) then
! TDA printing format
' (',p,') ',H(p,s),H(p,s)**2
end do
ija = 0
do i=nC+1,nO
@ -445,10 +452,40 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
end do
write(*,*)'-------------------------------------------------------------'
write(*,*)
end if
end do
else
! non-TDA printing format
do s=1,nH
if(eGW(s) < eF .and. eGW(s) > eF - window) then
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A12,1X,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Eigenvalue #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Conf. (p,ia) ',' Coefficient ',' Weight '
write(*,*)'-------------------------------------------------------------'
do p=nC+1,nO
if(abs(H(p,s)) > cutoff2) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,' ) ',H(p,s),H(p,s)**2
end do
do p=nO+1,nBas-nR
if(abs(H(p,s)) > cutoff2) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,' ) ',H(p,s),H(p,s)**2
end do
ija = 0
do i=nC+1,nO
do ja=1,nS
@ -473,8 +510,6 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
end do
end if
write(*,*)'-------------------------------------------------------------'
write(*,*)
@ -484,4 +519,6 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end if
end if
end subroutine