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ok with GW+C

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This commit is contained in:
Pierre-Francois Loos 2024-02-21 21:57:48 +01:00
parent c055cd8521
commit 1e06c7eb45
3 changed files with 6 additions and 4 deletions
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6
src/GW/SRG_qsGW.f90
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@ -97,6 +97,8 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: error(:,:) double precision,allocatable :: error(:,:)
double precision,parameter :: flow = 500d0
! Hello world ! Hello world
write(*,*) write(*,*)
@ -207,7 +209,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
tex=tex+tex2-tex1 tex=tex+tex2-tex1
call wall_time(tsrg1) 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) call wall_time(tsrg2)
@ -311,7 +313,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
! Cumulant expansion ! 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 ! Deallocate memory

2
src/HF/print_RHF.f90
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@ -27,7 +27,7 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
double precision :: Gap double precision :: Gap
double precision :: S,S2 double precision :: S,S2
logical :: dump_orb = .true. logical :: dump_orb = .false.
! HOMO and LUMO ! HOMO and LUMO

2
src/HF/print_UHF.f90
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@ -33,7 +33,7 @@ subroutine print_UHF(nBas,nO,S,eHF,c,P,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
integer :: mu,nu integer :: mu,nu
double precision,allocatable :: qa(:),qb(:) double precision,allocatable :: qa(:),qb(:)
logical :: dump_orb = .true. logical :: dump_orb = .false.
! HOMO and LUMO ! HOMO and LUMO