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GM in GT

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This commit is contained in:
Pierre-Francois Loos 2022-01-06 13:48:15 +01:00
parent cfb0d4c92c
commit e1f67c94d4
13 changed files with 108 additions and 81 deletions
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4
input/dft
View File

@ -13,7 +13,7 @@
# GGA = 2: LYP,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
0 H
1 VWN5
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
@ -31,7 +31,7 @@
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1)
1.0 0.0 0.0
0.6 0.0 0.0
# Ncentered ?
F
# Parameters for CC weight-dependent exchange functional

4
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF KS MOM
F F T F
T F F F
# MP2* MP3 MP2-F12
F F F
# CCD pCCD DCD CCSD CCSD(T)
@ -15,7 +15,7 @@
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F
# G0T0 evGT qsGT
F F F
F F T
# MCMP2
F
# * unrestricted version available

4
input/options
View File

@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 T 5 1 1 T F
1024 0.00001 T 5 1 1 F F
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -15,6 +15,6 @@
# ACFDT: AC Kx XBS
F F F
# BSE: BSE dBSE dTDA evDyn
T T T F
F T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 2.000000
H 0. 0. 0.7

8
src/GT/G0T0.f90
View File

@ -48,6 +48,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM
double precision,allocatable :: Omega1s(:),Omega1t(:)
double precision,allocatable :: X1s(:,:),X1t(:,:)
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
@ -134,6 +135,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
! Compute T-matrix version of the self-energy
!----------------------------------------------
EcGM = 0d0
SigT(:) = 0d0
Z(:) = 0d0
@ -141,7 +143,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,SigT)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
@ -149,7 +151,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,SigT)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z)
@ -194,7 +196,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcRPA)
call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA)
! Perform BSE calculation

34
src/GT/evGT.f90
View File

@ -55,6 +55,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
integer :: iblock
integer :: nOOs,nOOt
integer :: nVVs,nVVt
double precision :: EcGM
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
@ -148,10 +149,14 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
EcGM = 0d0
SigT(:) = 0d0
Z(:) = 0d0
@ -161,7 +166,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
Omega1s,rho1s,Omega2s,rho2s,SigT)
Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
Omega1s,rho1s,Omega2s,rho2s,Z)
@ -172,7 +177,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
Omega1t,rho1t,Omega2t,rho2t,SigT)
Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
Omega1t,rho1t,Omega2t,rho2t,Z)
@ -195,7 +200,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Dump results
!----------------------------------------------
call print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
call print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
! DIIS extrapolation
@ -219,29 +224,6 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! End main loop
!------------------------------------------------------------------------
! Compute the ppRPA correlation energy
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Perform BSE calculation
if(BSE) then

16
src/GT/print_G0T0.f90
View File

@ -1,13 +1,15 @@
subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcRPA)
subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
! Print one-electron energies and other stuff for G0T0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO
integer,intent(in) :: nBas
integer,intent(in) :: nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcGM
double precision,intent(in) :: EcRPA(nspin)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: SigT(nBas)
@ -50,10 +52,12 @@ subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcRPA)
write(*,'(2X,A50,F15.6,A3)') 'G0T0 LUMO energy (eV) =',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO-LUMO gap (eV) =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 correlation energy =',EcGM,' au'
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 total energy =',ENuc + ERHF + EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

13
src/GT/print_evGT.f90
View File

@ -1,4 +1,4 @@
subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
! Print one-electron energies and other stuff for evGT
@ -10,6 +10,10 @@ subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
integer,intent(in) :: nSCF
double precision,intent(in) :: Conv
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcGM
double precision,intent(in) :: EcRPA(nspin)
double precision,intent(in) :: SigT(nBas)
double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGT(nBas)
@ -49,6 +53,13 @@ subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
write(*,'(2X,A30,F15.6)') 'evGT LUMO energy (eV):',eGT(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'evGT HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 correlation energy =',EcGM,' au'
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 total energy =',ENuc + ERHF + EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine print_evGT

12
src/GT/print_qsGT.f90
View File

@ -48,9 +48,9 @@ subroutine print_qsGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex
write(*,*)'-------------------------------------------------------------------------------'
if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'T',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'T',nSCF,' calculation'
endif
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)') &
@ -70,10 +70,10 @@ subroutine print_qsGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex
write(*,'(2X,A30,F15.6,A3)') 'qsGT LUMO energy:',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGT HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') ' qsGT total energy:',ENuc + EqsGT,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsGT exchange energy:',Ex,' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@qsGT correlation energy:',EcGM,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGT correlation energy:',sum(EcRPA(:)),' au'
write(*,'(2X,A30,F15.6,A3)') ' qsGT total energy:',ENuc + EqsGT,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsGT exchange energy:',Ex,' au'
write(*,'(2X,A30,F15.6,A3)') ' GM@qsGT correlation energy:',EcGM,' au'
write(*,'(2X,A30,F15.6,A3)') 'ppRPA@qsGT correlation energy:',sum(EcRPA(:)),' au'
write(*,*)'-------------------------------------------'
write(*,*)

30
src/GT/qsGT.f90
View File

@ -198,8 +198,12 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
! Compute correlation part of the self-energy
EcGM = 0d0
SigT(:,:) = 0d0
Z(:) = 0d0
@ -209,7 +213,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
Omega1s,rho1s,Omega2s,rho2s,SigT)
Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
Omega1s,rho1s,Omega2s,rho2s,Z)
@ -220,7 +224,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
Omega1t,rho1t,Omega2t,rho2t,SigT)
Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
Omega1t,rho1t,Omega2t,rho2t,Z)
@ -302,28 +306,6 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
! End main loop
!------------------------------------------------------------------------
! Compute the ppRPA correlation energy
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Did it actually converge?
if(nSCF == maxSCF+1) then

31
src/GT/self_energy_Tmatrix.f90
View File

@ -1,4 +1,4 @@
subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,EcGM,SigT)
! Compute the correlation part of the T-matrix self-energy
@ -23,12 +23,13 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
! Local variables
integer :: i,a,p,q,cd,kl
integer :: i,j,a,b,p,q,cd,kl
double precision :: eps
! Output variables
double precision,intent(inout) :: SigT(nBas,nBas)
double precision,intent(inout):: EcGM
double precision,intent(inout):: SigT(nBas,nBas)
!----------------------------------------------
! Occupied part of the T-matrix self-energy
@ -46,7 +47,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
enddo
!----------------------------------------------
! Virtual part of the T-matrix self-energy
! Virtual part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
@ -60,4 +61,26 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
enddo
enddo
!----------------------------------------------
! Galitskii-Migdal correlation energy
!----------------------------------------------
do i=nC+1,nO
do j=nC+1,nO
do cd=1,nVV
eps = e(i) + e(j) - Omega2(cd)
EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do kl=1,nOO
eps = e(a) + e(b) - Omega2(kl)
EcGM = EcGM + rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
end subroutine self_energy_Tmatrix

27
src/GT/self_energy_Tmatrix_diag.f90
View File

@ -1,4 +1,4 @@
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,EcGM,SigT)
! Compute diagonal of the correlation part of the T-matrix self-energy
@ -23,11 +23,12 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
! Local variables
integer :: i,a,p,cd,kl
integer :: i,j,a,b,p,cd,kl
double precision :: eps
! Output variables
double precision,intent(inout) :: EcGM
double precision,intent(inout) :: SigT(nBas)
!----------------------------------------------
@ -56,4 +57,26 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
enddo
enddo
!----------------------------------------------
! Galitskii-Migdal correlation energy
!----------------------------------------------
do i=nC+1,nO
do j=nC+1,nO
do cd=1,nVV
eps = e(i) + e(j) - Omega2(cd)
EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do kl=1,nOO
eps = e(a) + e(b) - Omega2(kl)
EcGM = EcGM + rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
end subroutine self_energy_Tmatrix_diag

4
src/GW/self_energy_correlation.f90
View File

@ -28,8 +28,8 @@ subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Ec
! Output variables
double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: EcGM
double precision,intent(out) :: SigC(nBas,nBas)
! Initialize
@ -102,7 +102,7 @@ subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Ec
end do
end do
! GM correlation energy
! Galitskii-Migdal correlation energy
EcGM = 0d0
do i=nC+1,nO