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quack
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fix bug in qsUGW and evUGW

This commit is contained in:
Pierre-Francois Loos 2023-10-25 00:05:17 +02:00
parent 1084fcebea
commit 5d0441e850
4 changed files with 4 additions and 4 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F
F T F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F
# * unrestricted version available

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
64 0.0000001 T 5 1 1 T 0.0 F
999 0.0000001 T 5 1 1 T 0.0 T
# MP: reg
F
# CC: maxSCF thresh DIIS n_diis

2
src/GW/evUGW.f90
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@ -128,7 +128,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Compute screening
call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
!----------------------!

2
src/GW/qsUGW.f90
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@ -197,7 +197,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Compute linear response
call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
!----------------------!