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regularized GW

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This commit is contained in:
Pierre-Francois Loos 2021-12-16 15:19:44 +01:00
parent a64bdce3c4
commit d24b729fc3
6 changed files with 138 additions and 8 deletions
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8
input/methods
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@ -1,7 +1,7 @@
# RHF UHF KS MOM
F T F F
T F F F
# MP2* MP3 MP2-F12
T F F
F F F
# CCD pCCD DCD CCSD CCSD(T)
F F F F F
# drCCD rCCD crCCD lCCD
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD FCI
F F F F F
# RPA* RPAx* crRPA ppRPA
F F F T
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F
F F T F F
# G0T0 evGT qsGT
F F F
# MCMP2

2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.00367493 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 15 T 0.00367493 F F F F F
256 0.00001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS
F F F
# BSE: BSE dBSE dTDA evDyn

2
src/MBPT/evGW.f90
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@ -161,11 +161,13 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(G0W) then
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)

2
src/MBPT/qsGW.f90
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@ -192,11 +192,13 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(G0W) then
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)

126
src/MBPT/regularized_self_energy_correlation.f90 Normal file
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@ -0,0 +1,126 @@
subroutine regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
! Compute correlation part of the regularized self-energy
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: COHSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,j,a,b
integer :: p,q,r
integer :: jb
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: EcGM
! Initialize
SigC(:,:) = 0d0
!---------------------------------------------!
! Parameters for regularized MP2 calculations !
!---------------------------------------------!
kappa = 1.1d0
!-----------------------------!
! COHSEX static approximation !
!-----------------------------!
if(COHSEX) then
! COHSEX: SEX of the COHSEX correlation self-energy
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do jb=1,nS
SigC(p,q) = SigC(p,q) + 4d0*rho(p,i,jb)*rho(q,i,jb)/Omega(jb)
end do
end do
end do
end do
! COHSEX: COH part of the COHSEX correlation self-energy
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do r=nC+1,nBas-nR
do jb=1,nS
SigC(p,q) = SigC(p,q) - 2d0*rho(p,r,jb)*rho(q,r,jb)/Omega(jb)
end do
end do
end do
end do
EcGM = 0d0
do i=nC+1,nO
EcGM = EcGM + 0.5d0*SigC(i,i)
end do
else
!----------------!
! GW self-energy !
!----------------!
! Occupied part of the correlation self-energy
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do jb=1,nS
eps = e(p) - e(i) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,jb)*rho(q,i,jb)*fk
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do a=nO+1,nBas-nR
do jb=1,nS
eps = e(p) - e(a) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,jb)*rho(q,a,jb)*fk
end do
end do
end do
end do
! GM correlation energy
EcGM = 0d0
do i=nC+1,nO
do a=nO+1,nBas-nR
do jb=1,nS
eps = e(a) - e(i) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM = EcGM - 4d0*rho(a,i,jb)**2*fk
end do
end do
end do
end if
end subroutine regularized_self_energy_correlation

6
src/MBPT/regularized_self_energy_correlation_diag.f90
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@ -88,7 +88,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
do i=nC+1,nO
do jb=1,nS
eps = e(p) - e(i) + Omega(jb)
fk = (1d0 - exp(-kappa*eps))**2/eps
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*fk
end do
end do
@ -100,7 +100,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
do a=nO+1,nBas-nR
do jb=1,nS
eps = e(p) - e(a) - Omega(jb)
fk = (1d0 - exp(-kappa*eps))**2/eps
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*fk
end do
end do
@ -113,7 +113,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
do a=nO+1,nBas-nR
do jb=1,nS
eps = e(a) - e(i) + Omega(jb)
fk = (1d0 - exp(-kappa*eps))**2/eps
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM = EcGM - 4d0*rho(a,i,jb)**2*fk
end do
end do