diff --git a/src/GW/G0W0.f90 b/src/GW/RG0W0.f90 similarity index 97% rename from src/GW/G0W0.f90 rename to src/GW/RG0W0.f90 index 94f6c20..5da964e 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -1,5 +1,5 @@ -subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & - linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) +subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & + linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) ! Perform G0W0 calculation diff --git a/src/GW/RGW.f90 b/src/GW/RGW.f90 index 6a9ae9e..74bbf83 100644 --- a/src/GW/RGW.f90 +++ b/src/GW/RGW.f90 @@ -73,8 +73,8 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_ if(doG0W0) then call wall_time(start_GW) - call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & - linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) + call RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & + linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) call wall_time(end_GW) t_GW = end_GW - start_GW @@ -90,8 +90,8 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_ if(doevGW) then call wall_time(start_GW) - call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & - singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) + call evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & + singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) call wall_time(end_GW) t_GW = end_GW - start_GW @@ -107,10 +107,9 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_ if(doqsGW) then call wall_time(start_GW) - call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & - singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & - dipole_int_AO,dipole_int,PHF,cHF,epsHF) - + call qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & + singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & + dipole_int_AO,dipole_int,PHF,cHF,epsHF) call wall_time(end_GW) t_GW = end_GW - start_GW diff --git a/src/GW/evGW.f90 b/src/GW/evRGW.f90 similarity index 97% rename from src/GW/evGW.f90 rename to src/GW/evRGW.f90 index 7e2d51e..3ff10bb 100644 --- a/src/GW/evGW.f90 +++ b/src/GW/evRGW.f90 @@ -1,5 +1,5 @@ -subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & - singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) +subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & + singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) ! Perform self-consistent eigenvalue-only GW calculation diff --git a/src/GW/qsGW.f90 b/src/GW/qsRGW.f90 similarity index 94% rename from src/GW/qsGW.f90 rename to src/GW/qsRGW.f90 index 4a44a45..624da6a 100644 --- a/src/GW/qsGW.f90 +++ b/src/GW/qsRGW.f90 @@ -1,6 +1,6 @@ -subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & - singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, & - ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) +subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & + singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, & + ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ! Perform a quasiparticle self-consistent GW calculation @@ -98,9 +98,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop ! Hello world write(*,*) - write(*,*)'************************************************' - write(*,*)'| Self-consistent qsGW calculation |' - write(*,*)'************************************************' + write(*,*)'*******************************' + write(*,*)'| Restricted qsGW Calculation |' + write(*,*)'*******************************' write(*,*) ! Warning @@ -115,7 +115,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop ! TDA for W if(TDA_W) then - write(*,*) 'Tamm-Dancoff approximation for dynamic screening!' + write(*,*) 'Tamm-Dancoff approximation for dynamical screening!' write(*,*) end if @@ -178,7 +178,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) - if(print_W) call print_excitation_energies('phRPA@qsGW',ispin,nS,Om) + if(print_W) call print_excitation_energies('phRPA@qsRGW',ispin,nS,Om) ! Compute correlation part of the self-energy