PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-03 20:53:53 +01:00
Code Releases Activity

remove print

Browse Source
This commit is contained in:
Pierre-Francois Loos 2022-01-31 13:41:07 +01:00
parent f7718c8ab1
commit eca248d34d
3 changed files with 5 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
input/methods
View File

@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F T F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F T F F
# MCMP2 # MCMP2

4
src/GT/G0T0.f90
View File

@ -184,12 +184,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
if(linearize) then if(linearize) then
! eG0T0(:) = eHF(:) + Z(:)*SigT(:)
eG0T0(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:)) eG0T0(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:))
call matout(nBas,1,SigX)
call matout(nBas,1,Vxc)
else else
eG0T0(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:) eG0T0(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:)

8
src/GW/Bethe_Salpeter_AB_matrix_dynamic.f90
View File

@ -90,16 +90,16 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)) eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
chi_Am = chi_Am + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps_Am/(eps_Am**2 + eta**2) chi_Am = chi_Am + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps_Am/(eps_Am**2 + eta**2)
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)) eps_Bp = - OmRPA(kc) - (eGW(a) - eGW(b))
chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2) chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2)
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)) eps_Bp = - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2) chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2)
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)) eps_Bm = - OmRPA(kc) - (eGW(a) - eGW(b))
chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2) chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2)
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)) eps_Bm = - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2) chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2)
enddo enddo