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starting G0T0

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This commit is contained in:
Pierre-Francois Loos 2019-10-16 18:14:47 +02:00
parent 3c848e9244
commit 6e3abd8927
9 changed files with 247 additions and 18 deletions
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2
examples/molecule.LiH
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@ -2,4 +2,4 @@
2 2 2 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3.015
H 0. 0. 3.061356

4
input/methods
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@ -5,10 +5,12 @@
# CCD CCSD CCSD(T)
F F F
# CIS TDHF ppRPA ADC
F F T F
F F F F
# GF2 GF3
F F
# G0W0 evGW qsGW
F F F
# G0T0 evGT qsGT
T F F
# MCMP2
F

153
src/QuAcK/G0T0.f90 Normal file
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@ -0,0 +1,153 @@
subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nOO,nVV,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0T0)
! Perform G0W0 calculation with a T-matrix self-energy (G0T0)
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: BSE
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: H(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
logical :: dRPA
integer :: ispin,jspin
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision :: EcGM
double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: Omega1(:,:)
double precision,allocatable :: X1(:,:,:)
double precision,allocatable :: Y1(:,:,:)
double precision,allocatable :: rho1(:,:,:,:)
double precision,allocatable :: Omega2(:,:)
double precision,allocatable :: X2(:,:,:)
double precision,allocatable :: Y2(:,:,:)
double precision,allocatable :: rho2(:,:,:,:)
! Output variables
double precision :: eG0T0(nBas)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0T0 calculation |'
write(*,*)'************************************************'
write(*,*)
! Spin manifold
ispin = 1
! Memory allocation
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin), &
rho1(nBas,nBas,nVV,nspin),rho2(nBas,nBas,nOO,nspin), &
SigT(nBas),Z(nBas))
! Compute linear response
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,eHF,ERI, &
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
EcRPA(ispin))
! Compute excitation densities for the T-matrix
call excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI, &
X1(:,:,ispin),Y1(:,:,ispin),rho1(:,:,:,ispin), &
X2(:,:,ispin),Y2(:,:,ispin),rho2(:,:,:,ispin))
! Compute T-matrix version of the self-energy
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF, &
Omega1(:,ispin),rho1(:,:,:,ispin), &
Omega2(:,ispin),rho2(:,:,:,ispin), &
SigT)
! Compute renormalization factor for T-matrix self-energy
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF, &
Omega1(:,ispin),rho1(:,:,:,ispin), &
Omega2(:,ispin),rho2(:,:,:,ispin), &
Z(:))
! Solve the quasi-particle equation
eG0T0(:) = eHF(:) + Z(:)*SigT(:)
! Dump results
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcRPA(ispin))
! Perform BSE calculation
! if(BSE) then
! ! Singlet manifold
! if(singlet_manifold) then
! ispin = 1
! EcBSE(ispin) = 0d0
! call linear_response(ispin,.false.,.false.,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
! call linear_response(ispin,.false.,.false.,BSE,nBas,nC,nO,nV,nR,nS,eG0T0,ERI, &
! rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
! call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
! endif
! ! Triplet manifold
! if(triplet_manifold) then
! ispin = 2
! EcBSE(ispin) = 0d0
! call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
! call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0T0,ERI, &
! rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
! call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
! endif
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy (singlet) =',EcBSE(1)
! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy (triplet) =',EcBSE(2)
! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2)
! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! endif
end subroutine G0T0

35
src/QuAcK/QuAcK.f90
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@ -10,18 +10,20 @@ program QuAcK
logical :: doCIS,doTDHF,doppRPA,doADC
logical :: doGF2,doGF3
logical :: doG0W0,doevGW,doqsGW
logical :: doG0T0,doevGT,doqsGT
logical :: doMCMP2,doMinMCMP2
logical :: doeNcusp
logical :: doBas
integer :: nNuc,nBas,nBasCABS
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin),nS(nspin)
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
integer :: nS(nspin),nOO(nspin),nVV(nspin)
double precision :: ENuc,ERHF,EUHF,Norm
double precision :: EcMP2(3),EcMP3,EcMP2F12(3),EcMCMP2(3),Err_EcMCMP2(3),Var_EcMCMP2(3)
double precision,allocatable :: ZNuc(:),rNuc(:,:)
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
double precision,allocatable :: eG0W0(:)
double precision,allocatable :: eG0T0(:)
integer :: nShell
integer,allocatable :: TotAngMomShell(:),KShell(:)
@ -50,7 +52,9 @@ program QuAcK
double precision :: start_G0W0 ,end_G0W0 ,t_G0W0
double precision :: start_evGW ,end_evGW ,t_evGW
double precision :: start_qsGW ,end_qsGW ,t_qsGW
double precision :: start_eNcusp ,end_eNcusp ,t_eNcusp
double precision :: start_G0T0 ,end_G0T0 ,t_G0T0
double precision :: start_evGT ,end_evGT ,t_evGT
double precision :: start_qsGT ,end_qsGT ,t_qsGT
double precision :: start_MP2 ,end_MP2 ,t_MP2
double precision :: start_MP3 ,end_MP3 ,t_MP3
double precision :: start_MP2F12 ,end_MP2F12 ,t_MP2F12
@ -108,6 +112,7 @@ program QuAcK
doCIS,doTDHF,doppRPA,doADC, &
doGF2,doGF3, &
doG0W0,doevGW,doqsGW, &
doG0T0,doevGT,doqsGT, &
doMCMP2)
! Read options for methods
@ -121,7 +126,6 @@ program QuAcK
! Weird stuff
doeNCusp = .false.
doMinMCMP2 = .false.
!------------------------------------------------------------------------
@ -175,7 +179,7 @@ program QuAcK
! Memory allocation for one- and two-electron integrals
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas),PHF(nBas,nBas,nspin), &
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas),eG0T0(nBas),PHF(nBas,nBas,nspin), &
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas), &
ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas))
@ -522,16 +526,23 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Compute e-N cusp dressing
! Perform G0T0 calculatiom
!------------------------------------------------------------------------
if(doeNcusp) then
call cpu_time(start_eNcusp)
! call eNcusp()
call cpu_time(end_eNcusp)
eG0T0(:) = eHF(:,1)
t_eNcusp = end_eNcusp - start_eNcusp
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for e-N cusp dressing = ',t_eNcusp,' seconds'
if(doG0T0) then
nOO(:) = nO(:)*(nO(:)+1)/2
nVV(:) = nV(:)*(nV(:)+1)/2
call cpu_time(start_G0T0)
call G0T0(BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nOO(1),nVV(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0T0)
call cpu_time(end_G0T0)
t_G0T0 = end_G0T0 - start_G0T0
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_G0T0,' seconds'
write(*,*)
end if

2
src/QuAcK/excitation_density_Tmatrix.f90
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@ -1,4 +1,4 @@
subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,X2,Y2,rho1,rho2)
subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
! Compute excitation densities for T-matrix self-energy

49
src/QuAcK/print_G0T0.f90 Normal file
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@ -0,0 +1,49 @@
subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for G0T0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas)
integer :: x,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' One-shot G0T0 calculation (T-matrix self-energy) '
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)') &
'|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
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)') &
'|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'G0T0 HOMO energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0T0 LUMO energy (eV):',eGW(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0T0 HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@G0T0 total energy =',ENuc + EHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine print_G0T0

14
src/QuAcK/read_methods.f90
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@ -4,6 +4,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
doCIS,doTDHF,doppRPA,doADC, &
doGF2,doGF3, &
doG0W0,doevGW,doqsGW, &
doG0T0,doevGT,doqsGT, &
doMCMP2)
! Read desired methods
@ -18,6 +19,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
logical,intent(out) :: doCIS,doTDHF,doppRPA,doADC
logical,intent(out) :: doGF2,doGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW
logical,intent(out) :: doG0T0,doevGT,doqsGT
logical,intent(out) :: doMCMP2
! Local variables
@ -51,6 +53,10 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
doGF3 = .false.
doG0W0 = .false.
doevGT = .false.
doqsGT = .false.
doG0T0 = .false.
doevGW = .false.
doqsGW = .false.
@ -104,6 +110,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
if(answer2 == 'T') doevGW = .true.
if(answer3 == 'T') doqsGW = .true.
! Read GT methods
read(1,*)
read(1,*) answer1,answer2,answer3
if(answer1 == 'T') doG0T0 = .true.
if(answer2 == 'T') doevGT = .true.
if(answer3 == 'T') doqsGT = .true.
! Read stochastic methods
read(1,*)

2
src/QuAcK/renormalization_factor_Tmatrix.f90
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@ -1,4 +1,4 @@
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,Z)
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
! Compute renormalization factor of the T-matrix self-energy

2
src/QuAcK/self_energy_Tmatrix_diag.f90
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@ -1,4 +1,4 @@
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,SigT)
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
! Compute diagonal of the correlation part of the T-matrix self-energy