From 1e06c7eb45b80a7470a20c8a67828a48f7249a84 Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 21 Feb 2024 21:57:48 +0100 Subject: [PATCH] ok with GW+C --- src/GW/SRG_qsGW.f90 | 6 ++++-- src/HF/print_RHF.f90 | 2 +- src/HF/print_UHF.f90 | 2 +- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/GW/SRG_qsGW.f90 b/src/GW/SRG_qsGW.f90 index 29d68be..9fbbd8c 100644 --- a/src/GW/SRG_qsGW.f90 +++ b/src/GW/SRG_qsGW.f90 @@ -97,6 +97,8 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, double precision,allocatable :: Z(:) double precision,allocatable :: error(:,:) + double precision,parameter :: flow = 500d0 + ! Hello world write(*,*) @@ -207,7 +209,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, tex=tex+tex2-tex1 call wall_time(tsrg1) - call SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) + call SRG_self_energy(flow,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) call wall_time(tsrg2) @@ -311,7 +313,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, ! Cumulant expansion - call RGWC(dotest,0.001d0,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z) + call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z) ! Deallocate memory diff --git a/src/HF/print_RHF.f90 b/src/HF/print_RHF.f90 index 89b93ec..3a06d31 100644 --- a/src/HF/print_RHF.f90 +++ b/src/HF/print_RHF.f90 @@ -27,7 +27,7 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole) double precision :: Gap double precision :: S,S2 - logical :: dump_orb = .true. + logical :: dump_orb = .false. ! HOMO and LUMO diff --git a/src/HF/print_UHF.f90 b/src/HF/print_UHF.f90 index e48e963..70dc834 100644 --- a/src/HF/print_UHF.f90 +++ b/src/HF/print_UHF.f90 @@ -33,7 +33,7 @@ subroutine print_UHF(nBas,nO,S,eHF,c,P,ENuc,ET,EV,EJ,Ex,EUHF,dipole) integer :: mu,nu double precision,allocatable :: qa(:),qb(:) - logical :: dump_orb = .true. + logical :: dump_orb = .false. ! HOMO and LUMO