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fix small bug

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This commit is contained in:
Pierre-Francois Loos 2021-02-15 21:44:24 +01:00
parent 0f28af6d50
commit 144b5904cb
4 changed files with 7 additions and 7 deletions
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2
input/dft
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@ -19,7 +19,7 @@
# Number of states in ensemble (nEns)
1
# occupation numbers
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 1 1 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM
T F F F
F T F F
# MP2* MP3 MP2-F12
F F F
# CCD DCD CCSD CCSD(T)
@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0* evGW* qsGW*
T T F
T F F
# G0T0 evGT qsGT
F F F
# MCMP2

4
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
T T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS
F F T
# BSE: BSE dBSE dTDA evDyn
F T T F
T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

4
src/QuAcK/QuAcK.f90
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@ -32,7 +32,7 @@ program QuAcK
double precision,allocatable :: ZNuc(:),rNuc(:,:)
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
double precision,allocatable :: Vxc(:,:,:)
double precision,allocatable :: Vxc(:,:)
double precision,allocatable :: eG0W0(:,:)
double precision,allocatable :: eG0T0(:,:)
@ -237,7 +237,7 @@ program QuAcK
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), &
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), &
dipole_int_AO(nBas,nBas,ncart),dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nBas,nspin))
dipole_int_AO(nBas,nBas,ncart),dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nspin))
! Read integrals