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fix bug in GF

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This commit is contained in:
Pierre-Francois Loos 2022-01-06 21:41:12 +01:00
parent e1f67c94d4
commit 3d4ef5bece
3 changed files with 10 additions and 8 deletions
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4
input/methods
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@ -11,11 +11,11 @@
# RPA* RPAx* crRPA ppRPA # RPA* RPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F T F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F T F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

2
src/GF/qsGF2.f90
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@ -94,6 +94,8 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
nBasSq = nBas*nBas nBasSq = nBas*nBas
print*,maxSCF
! TDA ! TDA
if(TDA) then if(TDA) then

12
src/QuAcK/read_options.f90
View File

@ -197,13 +197,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
! Read GF options ! Read GF options
maxSCF_GF = 64 maxSCF_GT = 64
thresh_GF = 1d-5 thresh_GT = 1d-5
DIIS_GF = .false. DIIS_GT = .false.
n_diis_GF = 5 n_diis_GT = 5
linGF = .false. linGF = .false.
eta_GF = 0d0 eta_GT = 0d0
regGF = .false. regGT = .false.
TDA_T = .false. TDA_T = .false.
read(1,*) read(1,*)