From f90a679f0cbfd694f1ec0f7ba3f5a5e399548245 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 4 Jul 2023 10:44:20 +0200 Subject: [PATCH] rename GW routines --- src/GW/G0W0.f90 | 6 +++--- ...rmalization_factor.f90 => GW_renormalization_factor.f90} | 4 ++-- src/GW/{self_energy_correlation.f90 => GW_self_energy.f90} | 4 ++-- ..._energy_correlation_diag.f90 => GW_self_energy_diag.f90} | 4 ++-- src/GW/evGW.f90 | 6 +++--- src/GW/qsGW.f90 | 6 +++--- 6 files changed, 15 insertions(+), 15 deletions(-) rename src/GW/{renormalization_factor.f90 => GW_renormalization_factor.f90} (92%) rename src/GW/{self_energy_correlation.f90 => GW_self_energy.f90} (95%) rename src/GW/{self_energy_correlation_diag.f90 => GW_self_energy_diag.f90} (94%) diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index 19fbe0e..b79d77f 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -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 diff --git a/src/GW/renormalization_factor.f90 b/src/GW/GW_renormalization_factor.f90 similarity index 92% rename from src/GW/renormalization_factor.f90 rename to src/GW/GW_renormalization_factor.f90 index eb699bf..866fec2 100644 --- a/src/GW/renormalization_factor.f90 +++ b/src/GW/GW_renormalization_factor.f90 @@ -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 diff --git a/src/GW/self_energy_correlation.f90 b/src/GW/GW_self_energy.f90 similarity index 95% rename from src/GW/self_energy_correlation.f90 rename to src/GW/GW_self_energy.f90 index b965cdb..91917e2 100644 --- a/src/GW/self_energy_correlation.f90 +++ b/src/GW/GW_self_energy.f90 @@ -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 diff --git a/src/GW/self_energy_correlation_diag.f90 b/src/GW/GW_self_energy_diag.f90 similarity index 94% rename from src/GW/self_energy_correlation_diag.f90 rename to src/GW/GW_self_energy_diag.f90 index 9adc747..e02f5fa 100644 --- a/src/GW/self_energy_correlation_diag.f90 +++ b/src/GW/GW_self_energy_diag.f90 @@ -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 diff --git a/src/GW/evGW.f90 b/src/GW/evGW.f90 index b9f0176..d5bfbce 100644 --- a/src/GW/evGW.f90 +++ b/src/GW/evGW.f90 @@ -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 diff --git a/src/GW/qsGW.f90 b/src/GW/qsGW.f90 index a28f2aa..dd2e82a 100644 --- a/src/GW/qsGW.f90 +++ b/src/GW/qsGW.f90 @@ -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