LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-19 04:22:39 +01:00
Code Releases Activity

rename GW routines

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-07-04 10:44:20 +02:00
parent 490dd13c0d
commit f90a679f0c
6 changed files with 15 additions and 15 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/GW/G0W0.f90
View File

@ -145,8 +145,8 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
else
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)
call GW_self_energy_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
end if
@ -286,4 +286,4 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
if(BSE) call XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
end subroutine G0W0
end subroutine

4
src/GW/renormalization_factor.f90 → src/GW/GW_renormalization_factor.f90
View File

@ -1,4 +1,4 @@
subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
subroutine GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
! Compute renormalization factor for GW
@ -69,4 +69,4 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
Z(:) = 1d0/(1d0 - Z(:))
end subroutine renormalization_factor
end subroutine

4
src/GW/self_energy_correlation.f90 → src/GW/GW_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
subroutine GW_self_energy(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
! Compute correlation part of the self-energy
@ -130,4 +130,4 @@ end do
end if
end subroutine self_energy_correlation
end subroutine

4
src/GW/self_energy_correlation_diag.f90 → src/GW/GW_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
subroutine GW_self_energy_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
! Compute diagonal of the correlation part of the self-energy
@ -108,4 +108,4 @@ subroutine self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,r
end if
end subroutine self_energy_correlation_diag
end subroutine

6
src/GW/evGW.f90
View File

@ -168,8 +168,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
else
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)
call GW_self_energy_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
end if
@ -338,4 +338,4 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
end if
end subroutine evGW
end subroutine

6
src/GW/qsGW.f90
View File

@ -193,8 +193,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
else
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)
call GW_self_energy(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
endif
@ -349,4 +349,4 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
end if
end subroutine qsGW
end subroutine