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fix 2 bugs en GTeh

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This commit is contained in:
Pierre-Francois Loos 2023-07-04 08:29:16 +02:00
parent 1110cd6319
commit b701886e5c
4 changed files with 4 additions and 4 deletions
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2
input/methods
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@ -15,5 +15,5 @@
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F T F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
T F F T T F F F F T T F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -11,7 +11,7 @@
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
256 0.00001 T 5 T 0.0 F F F F 256 0.00001 T 5 T 0.0 F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F 10 0.00001 T 5 T 0.1 T F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T T F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2 # BSE: BSE dBSE dTDA evDyn ppBSE BSE2

2
src/GT/evGTeh.f90
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@ -116,7 +116,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Initialization ! Initialization
nSCF = 0 nSCF = 0
ispin = 3 ispin = 2
n_diis = 0 n_diis = 0
Conv = 1d0 Conv = 1d0
e_diis(:,:) = 0d0 e_diis(:,:) = 0d0

2
src/QuAcK/QuAcK.f90
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@ -1265,7 +1265,7 @@ program QuAcK
else else
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, & BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
end if end if
call cpu_time(end_evGT) call cpu_time(end_evGT)