diff --git a/src/GW/evRGW.f90 b/src/GW/evRGW.f90 index e80aa03..a2d07c2 100644 --- a/src/GW/evRGW.f90 +++ b/src/GW/evRGW.f90 @@ -203,9 +203,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop ! Cumulant expansion ! !--------------------! - ! TODO - !call RGWC(dotest, eta, nOrb, nC, nO, nV, nR, nS, Om, rho, eHF, eGW, eGW, Z) - call RGWC(dotest, eta, nOrb, nC, nO, nV, nR, nS, Om, rho, eHF, eHF, eGW, Z) +! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z) ! Deallocate memory diff --git a/src/GW/print_qsGGW.f90 b/src/GW/print_qsGGW.f90 index c4136d8..d658971 100644 --- a/src/GW/print_qsGGW.f90 +++ b/src/GW/print_qsGGW.f90 @@ -56,8 +56,6 @@ subroutine print_qsGGW(nBas,nBas2,nO,nSCF,Conv,thresh,eHF,eGW,c,S,SigC,Z,ENuc,ET LUMO = HOMO + 1 Gap = eGW(LUMO)-eGW(HOMO) - - ! Density matrices allocate(Paa(nO,nO),Pab(nO,nO),Pba(nO,nO),Pbb(nO,nO)) diff --git a/src/GW/qsGGW.f90 b/src/GW/qsGGW.f90 index 49a214a..ab247f7 100644 --- a/src/GW/qsGGW.f90 +++ b/src/GW/qsGGW.f90 @@ -1,5 +1,5 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & - eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, & + eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, & ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ! Generalized version of quasiparticle self-consistent GW diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 8745ef3..160ee7e 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -103,8 +103,7 @@ program QuAcK dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2,doufG0F02, & doG0F3,doevGF3, & - doG0W0,doevGW,doqsGW, & - doufG0W0,doufGW, & + doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, & doG0T0eh,doevGTeh,doqsGTeh, & doRtest,doUtest,doGtest) diff --git a/src/QuAcK/read_methods.f90 b/src/QuAcK/read_methods.f90 index a4fb603..0421852 100644 --- a/src/QuAcK/read_methods.f90 +++ b/src/QuAcK/read_methods.f90 @@ -6,8 +6,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, & dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2,doufG0F02, & doG0F3,doevGF3, & - doG0W0,doevGW,doqsGW, & - doufG0W0,doufGW, & + doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, & doG0T0eh,doevGTeh,doqsGTeh, & doRtest,doUtest,doGtest)