From 1e428400c461c3eafa7d780bac6f5e66602852a5 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 6 Jul 2020 16:07:22 +0200 Subject: [PATCH] scan w for cloclo --- input/dft | 12 +++++------ scripts/scan_w.sh | 51 +++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 57 insertions(+), 6 deletions(-) create mode 100755 scripts/scan_w.sh diff --git a/input/dft b/input/dft index 5507b18..c936790 100644 --- a/input/dft +++ b/input/dft @@ -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 diff --git a/scripts/scan_w.sh b/scripts/scan_w.sh new file mode 100755 index 0000000..8413cd1 --- /dev/null +++ b/scripts/scan_w.sh @@ -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 +