LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
Code Releases Activity

working on ufG0T0pp

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-11-29 17:16:33 +01:00
parent 83c1e8de49
commit d8950051e8
4 changed files with 42 additions and 36 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/GT/RGT.f90
View File

@ -84,13 +84,13 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
write(*,*) write(*,*)
! call wall_time(start_GT) call wall_time(start_GT)
! call ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
! call wall_time(end_GT) call wall_time(end_GT)
!
! t_GT = end_GT - start_GT t_GT = end_GT - start_GT
! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0T0 = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0T0 = ',t_GT,' seconds'
! write(*,*) write(*,*)
end if end if

58
src/GT/ufG0T0pp.f90
View File

@ -30,6 +30,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
integer :: ij,ab integer :: ij,ab
integer :: klc,kcd,ija,ijb,iab,jab integer :: klc,kcd,ija,ijb,iab,jab
logical :: print_T = .false.
logical :: dRPA logical :: dRPA
integer :: ispin integer :: ispin
integer :: iblock integer :: iblock
@ -53,7 +54,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
logical :: verbose = .true. logical :: verbose = .false.
double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff1 = 0.01d0
double precision,parameter :: cutoff2 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0
double precision :: eF double precision :: eF
@ -73,11 +74,11 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Dimensions of the ppRPA linear reponse matrices ! Dimensions of the ppRPA linear reponse matrices
nOOs = nO*(nO + 1)/2 ! nOOs = nO*(nO + 1)/2
nVVs = nV*(nV + 1)/2 ! nVVs = nV*(nV + 1)/2
! nOOs = nO*nO nOOs = nO*nO
! nVVs = nV*nV nVVs = nV*nV
nOOt = nO*(nO - 1)/2 nOOt = nO*(nO - 1)/2
nVVt = nV*(nV - 1)/2 nVVt = nV*(nV - 1)/2
@ -106,7 +107,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Main loop over orbitals ! ! Main loop over orbitals !
!-------------------------! !-------------------------!
do p=nO-1,nO do p=nC+1,nBas-nR
H(:,:) = 0d0 H(:,:) = 0d0
@ -265,8 +266,8 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! alpha-beta block ! alpha-beta block
ispin = 1 ispin = 1
iblock = 1 ! iblock = 1
! iblock = 3 iblock = 3
! Compute linear response ! Compute linear response
@ -280,14 +281,14 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:)) if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:))
call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:)) if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:))
! alpha-alpha block ! alpha-alpha block
ispin = 2 ispin = 2
iblock = 2 ! iblock = 2
! iblock = 4 iblock = 4
! Compute linear response ! Compute linear response
@ -301,21 +302,21 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t) if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t)
call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t) if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t)
!---------------------------------------------- !----------------------------------------------
! Compute excitation densities ! Compute excitation densities
!---------------------------------------------- !----------------------------------------------
! iblock = 1
iblock = 3 iblock = 3
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
! iblock = 2
iblock = 4 iblock = 4
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
deallocate(Om1s,X1s,Y1s,Om2s,X2s,Y2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
call wall_time(start_timing) call wall_time(start_timing)
!---------! !---------!
@ -333,7 +334,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
ija = ija + 1 ija = ija + 1
H(1+ija,1+ija) = - eHF(i) + Om2s(ij) H(1+ija,1+ija) = - eHF(a) + Om2s(ij)
end do end do
end do end do
@ -342,7 +343,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
ija = ija + 1 ija = ija + 1
H(1+ija,1+ija) = - eHF(i) + Om2t(ij) H(1+ija,1+ija) = - eHF(a) + Om2t(ij)
end do end do
end do end do
@ -390,7 +391,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do i=nC+1,nO do i=nC+1,nO
iab = iab + 1 iab = iab + 1
H(1+n2h1p+iab,1+n2h1p+iab) = - eHF(i) + Om2s(ab) H(1+n2h1p+iab,1+n2h1p+iab) = - eHF(i) + Om1t(ab)
end do end do
end do end do
@ -419,10 +420,10 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do end do
end do end do
! Memory deallocation
deallocate(rho1s,rho2s,rho1t,rho2t) ! Memory allocation
deallocate(Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t)
call wall_time(end_timing) call wall_time(end_timing)
@ -461,15 +462,15 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!--------------! !--------------!
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
write(*,'(1X,A32,I3,A8)')'| G0T0pp energies (eV) for orbital',p,' |' write(*,'(1X,A34,I3,A6)')'| G0T0pp energies (eV) for orbital',p,' |'
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') & write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
'|','#','|','e_QP','|','Z','|' '|','#','|','e_QP','|','Z','|'
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
do s=1,nH do s=1,nH
if(eGT(s) < eF .and. eGT(s) > eF - window) then ! if(eGT(s) < eF .and. eGT(s) > eF - window) then
! if(Z(s) > cutoff1) then if(Z(s) > cutoff1) then
write(*,'(1X,A1,1X,I3,1X,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)') &
'|',s,'|',eGT(s)*HaToeV,'|',Z(s),'|' '|',s,'|',eGT(s)*HaToeV,'|',Z(s),'|'
end if end if
@ -544,13 +545,14 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do s=1,nH do s=1,nH
if(eGT(s) < eF .and. eGT(s) > eF - window) then ! if(eGT(s) < eF .and. eGT(s) > eF - window) then
if(Z(s) > cutoff2) then
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Orbital',p,' and #',s,':','e_QP = ',eGT(s)*HaToeV,' eV and Z = ',Z(s) 'Orbital',p,' and #',s,':','e_QP = ',eGT(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') & write(*,'(1X,A24,1X,A20,1X,A15,1X)') &
' Conf. (i,ab) or (a,ij) ',' Coefficient ',' Weight ' ' Conf. (i,ab) or (a,ij) ',' Coefficient ',' Weight '
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
@ -598,6 +600,4 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do end do
deallocate(H,eGT,Z)
end subroutine end subroutine

3
src/GW/ufG0W0.f90
View File

@ -30,6 +30,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
integer :: jb,kc,ia,ja integer :: jb,kc,ia,ja
integer :: klc,kcd,ija,ijb,iab,jab integer :: klc,kcd,ija,ijb,iab,jab
logical :: print_W = .false.
logical :: dRPA logical :: dRPA
integer :: ispin integer :: ispin
double precision :: EcRPA double precision :: EcRPA
@ -247,6 +248,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !

3
src/GW/ufGW.f90
View File

@ -30,6 +30,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
integer :: ia,ja,kc,lc integer :: ia,ja,kc,lc
integer :: klc,kcd,ija,iab integer :: klc,kcd,ija,iab
logical :: print_W = .false.
logical :: dRPA logical :: dRPA
integer :: ispin integer :: ispin
double precision :: EcRPA double precision :: EcRPA
@ -252,6 +253,8 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !
!--------------------------! !--------------------------!