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GTeh regularization

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This commit is contained in:
Pierre-Francois Loos 2023-08-01 17:00:03 +02:00
parent 01d8e28ca2
commit 9b48d07f26
10 changed files with 17 additions and 257 deletions
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9
src/GT/G0T0eh.f90
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@ -124,17 +124,10 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
! Compute GW self-energy !
!------------------------!
if(regularize) then
write(*,*) 'Regularization not yet implemented at the G0T0eh level!'
stop
else
if(regularize) call GTeh_regularization(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR)
call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,EcGM,Sig,Z)
end if
!-----------------------------------!
! Solve the quasi-particle equation !
!-----------------------------------!

2
src/GT/G0T0pp.f90
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@ -153,6 +153,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
! Compute T-matrix version of the self-energy
!----------------------------------------------
! if(regularize) call GTpp_regularization(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)

9
src/GT/evGTeh.f90
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@ -130,17 +130,10 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Compute correlation part of the self-energy
if(regularize) then
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rho,EcGM,Sig)
! call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rho,Z)
else
if(regularize) call GTeh_regularization(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR)
call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z)
end if
! Solve the quasi-particle equation
eGT(:) = eHF(:) + Sig(:)

8
src/GT/evGTpp.f90
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@ -167,11 +167,15 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
iblock = 4
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
! if(regularize) call GTpp_regularization(eta,nBas,nC,nO,nV,nR,nOO,nVV,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nooS,nVVt,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
! Solve the quasi-particle equation
!----------------------------------------------
! Solve the quasi-particle equation
!----------------------------------------------

9
src/GT/qsGTeh.f90
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@ -183,17 +183,10 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR)
if(regularize) then
! call regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig)
! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,Z)
else
if(regularize) call GTeh_regularization(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR)
call GTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z)
endif
! Make correlation self-energy Hermitian and transform it back to AO basis
Sigp = 0.5d0*(Sig + transpose(Sig))

2
src/GT/qsGTpp.f90
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@ -223,6 +223,8 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
iblock = 4
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
! if(regularize) call GTpp_regularization(eta,nBas,nC,nO,nV,nR,nOO,nVV,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t)
call GTpp_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)

71
src/GT/regularized_renormalization_factor_Tmatrix.f90
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@ -1,71 +0,0 @@
subroutine regularized_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
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
integer :: i,a,p,cd,kl
double precision :: eps
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: Z(nBas)
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1d0
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
dfk = - fk/eps + 4d0*kappa**2*exp(-2d0*eps**2/kappa**2)
Z(p) = Z(p) - rho1(p,i,cd)**2*dfk
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=1,nV-nR
do kl=1,nOO
eps = e(p) + e(nO+a) - Omega2(kl)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
dfk = - fk/eps + 4d0*kappa**2*exp(-2d0*eps**2/kappa**2)
Z(p) = Z(p) - rho2(p,nO+a,kl)**2*dfk
enddo
enddo
enddo
end subroutine regularized_renormalization_factor_Tmatrix

80
src/GT/regularized_self_energy_Tmatrix.f90
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@ -1,80 +0,0 @@
subroutine regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
! Compute the correlation part of the T-matrix self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
integer :: i,a,p,q,cd,kl
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(inout) :: SigT(nBas,nBas)
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1d0
!----------------------------------------------
! Occupied part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
SigT(p,q) = SigT(p,q) + rho1(p,i,cd)*rho1(q,i,cd)*fk
enddo
enddo
enddo
enddo
!----------------------------------------------
! Virtual part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do a=nO+1,nBas-nR
do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
SigT(p,q) = SigT(p,q) + rho2(p,a,kl)*rho2(q,a,kl)*fk
enddo
enddo
enddo
enddo
end subroutine regularized_self_energy_Tmatrix

76
src/GT/regularized_self_energy_Tmatrix_diag.f90
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@ -1,76 +0,0 @@
subroutine regularized_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
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
integer :: i,a,p,cd,kl
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(inout) :: SigT(nBas)
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1d0
!----------------------------------------------
! Occupied part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
SigT(p) = SigT(p) + rho1(p,i,cd)**2*fk
enddo
enddo
enddo
!----------------------------------------------
! Virtual part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl)
fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps
SigT(p) = SigT(p) + rho2(p,a,kl)**2*fk
enddo
enddo
enddo
end subroutine regularized_self_energy_Tmatrix_diag

2
src/GW/GW_regularization.f90
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@ -35,7 +35,7 @@ subroutine GW_regularization(nBas,nC,nO,nR,nS,e,Om,rho)
do m=1,nS
do i=nC+1,nO
Dpim = e(p) - e(i) - Om(m)
Dpim = e(p) - e(i) + Om(m)
kappa = 1d0 - exp(-Dpim*Dpim*s)
rho(p,i,m) = kappa*rho(p,i,m)
enddo