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quack
mirror of https://github.com/pfloos/quack
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scan w for cloclo

This commit is contained in:
Pierre-Francois Loos 2020-07-06 16:07:22 +02:00
parent ec22768aa8
commit 1e428400c4
2 changed files with 57 additions and 6 deletions
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12
input/dft
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@ -5,23 +5,23 @@
# LDA = 1: RS51,RMFL20
# GGA = 2: RB88
# Hybrid = 4
# Hartree-Fock = 666: RHF,UHF
1 US51
# Hartree-Fock = 666
1 US51
# correlation rung:
# Hartree = 0
# LDA = 1: RVWN5,RMFL20
# GGA = 2:
# Hybrid = 4:
# Hartree-Fock = 666
0 H
0 H
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
3
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.000 0.000
1 0.0
# Parameters for CC weight-dependent exchange functional
0.420243 0.0700561 -0.288301
0.135068 -0.00774769 -0.0278205
0.000000 0.0000000 0.000000
0.000000 0.0000000 0.0000000
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1

51
scripts/scan_w.sh Executable file
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@ -0,0 +1,51 @@
#! /bin/bash
MOL=$1
BASIS=$2
w_start=0.0
w_end=1.05
dw=0.05
w2=0.0
XF=$3
CF=$4
aw1="0.000000 0.0000000 0.000000"
aw2="0.000000 0.0000000 0.0000000"
for w1 in $(seq $w_start $dw $w_end)
do
### w2=${w1}
echo "Weights = " $w1 $w2
echo "# Restricted or unrestricted KS calculation" > input/dft
echo " eDFT-UKS" >> input/dft
echo "# exchange rung:" >> input/dft
echo "# Hartree = 0" >> input/dft
echo "# LDA = 1: RS51,RMFL20" >> input/dft
echo "# GGA = 2: RB88" >> input/dft
echo "# Hybrid = 4" >> input/dft
echo "# Hartree-Fock = 666" >> input/dft
echo " 1 $XF " >> input/dft
echo "# correlation rung: " >> input/dft
echo "# Hartree = 0" >> input/dft
echo "# LDA = 1: RVWN5,RMFL20" >> input/dft
echo "# GGA = 2: " >> input/dft
echo "# Hybrid = 4: " >> input/dft
echo "# Hartree-Fock = 666" >> input/dft
echo " 0 $CF " >> input/dft
echo "# quadrature grid SG-n" >> input/dft
echo " 1" >> input/dft
echo "# Number of states in ensemble (nEns)" >> input/dft
echo " 3" >> input/dft
echo "# Ensemble weights: wEns(1),...,wEns(nEns-1)" >> input/dft
echo " ${w1} ${w2} " >> input/dft
echo "# Parameters for CC weight-dependent exchange functional" >> input/dft
echo ${aw1} >> input/dft
echo ${aw2} >> 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
./GoXC $MOL $BASIS > ${MOL}_${BASIS}_${XF}_${CF}_${w1}.out
done