From 1e428400c461c3eafa7d780bac6f5e66602852a5 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
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
+