PTEROSOR/QuAcK
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This commit is contained in:
Pierre-Francois Loos 2020-07-08 13:52:24 +02:00
parent 253058056b
commit b82cbc5c87
2 changed files with 27 additions and 15 deletions
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20
input/dft
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@ -1,25 +1,25 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
eDFT-UKS eDFT-UKS
# exchange rung: # exchange rung:
# Hartree = 0: H # Hartree = 0
# LDA = 1: S51,CC # LDA = 1: RS51,RMFL20
# GGA = 2: B88 # GGA = 2: RB88
# Hybrid = 4: # Hybrid = 4
# Hartree-Fock = 666: HF # Hartree-Fock = 666
1 S51 1 S51
# correlation rung: # correlation rung:
# Hartree = 0: H # Hartree = 0
# LDA = 1: VWN5,MFL20 # LDA = 1: RVWN5,RMFL20
# GGA = 2: # GGA = 2:
# Hybrid = 4: # Hybrid = 4:
# Hartree-Fock = 666: HF # Hartree-Fock = 666
1 VWN5 0 H
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
3 3
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.000000 0.0 1 0.0
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional
0.000000 0.0000000 0.000000 0.000000 0.0000000 0.000000
0.000000 0.0000000 0.0000000 0.000000 0.0000000 0.0000000

20
scripts/scan_w.sh
View File

@ -4,8 +4,8 @@ MOL=$1
BASIS=$2 BASIS=$2
w_start=0.0 w_start=0.0
w_end=1.05 w_end=1.0
dw=0.05 dw=0.1
w2=0.0 w2=0.0
@ -15,10 +15,13 @@ CF=$4
aw1="0.000000 0.0000000 0.000000" aw1="0.000000 0.0000000 0.000000"
aw2="0.000000 0.0000000 0.0000000" aw2="0.000000 0.0000000 0.0000000"
DATA=${MOL}_${BASIS}_${XF}_${CF}.dat
rm $DATA
touch $DATA
for w1 in $(seq $w_start $dw $w_end) for w1 in $(seq $w_start $dw $w_end)
do do
### w2=${w1} ### w2=${w1}
echo "Weights = " $w1 $w2
echo "# Restricted or unrestricted KS calculation" > input/dft echo "# Restricted or unrestricted KS calculation" > input/dft
echo " eDFT-UKS" >> input/dft echo " eDFT-UKS" >> input/dft
echo "# exchange rung:" >> input/dft echo "# exchange rung:" >> input/dft
@ -46,6 +49,15 @@ do
echo ${aw2} >> input/dft echo ${aw2} >> input/dft
echo "# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type" >> input/dft echo "# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type" >> input/dft
echo " 32 0.00001 T 5 1 1" >> input/dft echo " 32 0.00001 T 5 1 1" >> input/dft
./GoXC $MOL $BASIS > ${MOL}_${BASIS}_${XF}_${CF}_${w1}.out OUTPUT=${MOL}_${BASIS}_${XF}_${CF}_${w1}.out
./GoXC $MOL $BASIS > ${OUTPUT}
Ew=`grep "Ensemble energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
E0=`grep "Individual energy state 1:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
E1=`grep "Individual energy state 2:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
E2=`grep "Individual energy state 3:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
IP=`grep "Ionization Potential" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
EA=`grep "Electronic Affinity" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA
echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA >> ${DATA}
done done