From e6f519561a385fcda9cbb34910c22e79eebc501c Mon Sep 17 00:00:00 2001
From: Clotilde Marut <clotildemarut@lcpqmc80.ups-tlse.fr>
Date: Sun, 2 Aug 2020 13:15:19 +0200
Subject: [PATCH] added scan file for ensemble calculations

---
 scan_w.sh | 99 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 99 insertions(+)
 create mode 100755 scan_w.sh

diff --git a/scan_w.sh b/scan_w.sh
new file mode 100755
index 0000000..fb0583a
--- /dev/null
+++ b/scan_w.sh
@@ -0,0 +1,99 @@
+#! /bin/bash
+
+MOL=$1
+BASIS=$2
+
+w_start=0.00
+w_end=1.05
+dw=0.05
+
+w1=0.00
+
+XF=$3
+CF=$4
+
+# for He
+aw1="0.420431 0.069097 -0.295049"
+aw2="0.135075 -0.00770826 -0.028057"
+
+# for H2
+#aw1="0.445525 0.0901503 -0.286898"
+#aw2="0.191734 -0.0364788 -0.017035"
+
+# for Li
+#aw1="0.0560976 -0.00796904 -0.0238162"
+#aw2="0.0360106 0.00979306 -0.0172286"
+
+# for B
+#aw1="0.052676 -0.00624118 -0.000368825"
+#aw2="0.0385558 -0.0015764 -0.000894297"
+
+# for O
+#aw1="-0.0187067 -0.0141017 -0.0100849"
+#aw2="0.00544868 -0.0000118236 -0.000163245"
+
+# for Al
+#aw1="-0.00201219 -0.00371002 -0.00212719"
+#aw2="-0.00117715 0.00188738 -0.000414761"
+
+
+
+DATA=${MOL}_${BASIS}_${XF}_${CF}_${w2}.dat
+rm $DATA
+touch $DATA
+
+for w2 in $(seq $w_start $dw $w_end)
+do
+ ## w2=${w1}
+  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 "# Ncentered ? 0 for NO " >> input/dft
+  echo " 0 " >> input/dft
+  echo "# Parameters for CC weight-dependent exchange functional" >> input/dft
+  echo ${aw1} >> input/dft
+  echo ${aw2} >> input/dft
+  echo "# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2" >> input/dft
+  echo "2"  >> input/dft
+  echo "# occupation numbers of orbitals nO and nO+1"  >> input/dft
+  echo " 1.00 0.00 " >> input/dft
+  echo " 1.00 0.00 " >> input/dft
+  echo " 0.00 0.00 " >> input/dft
+  echo " 1.00 0.00 " >> input/dft
+  echo " 1.00 0.00 " >> input/dft
+  echo " 1.00 1.00 " >> input/dft
+  echo "# GOK-DFT: maxSCF thresh   DIIS n_diis guess_type ortho_type" >> input/dft
+  echo "           1000    0.00001   T     5      1          1" >> input/dft
+  OUTPUT=${MOL}_${BASIS}_${XF}_${CF}_${w2}.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//'`
+  FG=`grep "Fundamental Gap"  ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
+  Ex=`grep "Exchange        energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'` 
+  echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA $FG $Ex
+  echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA $FG $Ex >> ${DATA}
+done
+