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quack
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start cRHF

This commit is contained in:
Pierre-Francois Loos 2024-04-21 22:29:07 +02:00
parent 1e06c7eb45
commit cea30b737c
3 changed files with 4 additions and 4 deletions
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4
src/GW/GW_plot_self_energy.f90
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@ -43,8 +43,8 @@ subroutine GW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Minimum and maximum frequency values
wmin = -10d0
wmax = +0d0
wmin = -5d0
wmax = +5d0
dw = (wmax - wmin)/dble(ngrid)
do g=1,nGrid

2
src/GW/RG0W0.f90
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@ -154,7 +154,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Cumulant expansion !
!--------------------!
call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
! call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
! Compute the RPA correlation energy

2
src/GW/ufG0W0.f90
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@ -50,7 +50,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
double precision,parameter :: cutoff1 = 0.01d0
double precision,parameter :: cutoff2 = 0.01d0
double precision :: eF
double precision,parameter :: window = 1.5d0
double precision,parameter :: window = 2.5d0
double precision :: start_timing,end_timing,timing