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fix bug

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This commit is contained in:
Pierre-Francois Loos 2021-02-13 22:48:32 +01:00
parent 337e801ecd
commit 692962fac2
3 changed files with 5 additions and 5 deletions
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6
input/dft
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@ -6,7 +6,7 @@
# GGA = 2: B88,G96,PBE # GGA = 2: B88,G96,PBE
# Hybrid = 4: B3LYP,PBE0 # Hybrid = 4: B3LYP,PBE0
# Hartree-Fock = 666 # Hartree-Fock = 666
1 S51 2 B88
# correlation rung: # correlation rung:
# Hartree = 0: H # Hartree = 0: H
# LDA = 1: VWN5,eVWN5 # LDA = 1: VWN5,eVWN5
@ -19,8 +19,8 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
3 3
# occupation numbers # occupation numbers
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
128 0.0000001 T 5 1 1 T 128 0.0000001 T 5 1 1 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis

2
src/eDFT/eDFT_UKS.f90
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@ -223,7 +223,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
rhow(:,:) = rhow(:,:) + wEns(iEns)*rho(:,:,iEns) rhow(:,:) = rhow(:,:) + wEns(iEns)*rho(:,:,iEns)
end do end do
if(xc_rung > 1 .and. xc_rung /= 666) then if(xc_rung > 1) then
! Ground state density ! Ground state density