Localize pyrrole

pyrrole/cc-pvdz/localize.sh

@@ -0,0 +1,27 @@
+#!/bin/bash
+
+# localize.sh xyz basis ezfio charge multiplicity
+
+XYZ=$1
+BASIS=$2
+EZFIO=${3%/}
+CHARGE=${4:-0}
+MULT=${5:-1}
+
+./localize \
+	-b $BASIS \
+	-x $XYZ \
+	-i $EZFIO \
+	-c $CHARGE \
+	-m $MULT \
+	-o ${EZFIO}.mo \
+	-s "sp" 
+
+cp -r ${EZFIO} ${EZFIO}.localized
+
+source ~/tmpdir/qp2/quantum_package.rc 
+
+qp set_file ${EZFIO}.localized
+cat ${EZFIO}.mo | qp set mo_basis mo_coef
+
+

pyrrole/cc-pvdz/pyrrole.ang

@@ -0,0 +1,12 @@
+  10
+  
+  C    0.00000000       1.12145687       0.33167012
+  C    0.00000000      -1.12145687       0.33167012
+  C    0.00000000       0.71210775      -0.98166028
+  C    0.00000000      -0.71210775      -0.98166028
+  N    0.00000000       0.00000000       1.11621673
+  H    0.00000000       0.00000000       2.11807071
+  H    0.00000000       2.10426477       0.76640842
+  H    0.00000000      -2.10426477       0.76640842
+  H    0.00000000       1.35853844      -1.84067536
+  H    0.00000000      -1.35853844      -1.84067536

pyrrole/cc-pvdz/run_loc.sh

@@ -0,0 +1,17 @@
+#!/bin/bash -x
+#SBATCH -N 1  # 1 noeud
+#SBATCH -n 1  # 1 processus
+#SBATCH -c 36  # 36 coeurs
+
+INPUT=$1
+source ~/tmpdir/qp2/quantum_package.rc 
+
+set -e 
+
+./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
+qp set_file ${INPUT}.localized
+qp set determinants n_states 1 
+qp set determinants read_wf False
+qp set determinants s2_eig False
+qp set determinants n_det_max 1e8
+qp run fci > ${INPUT}.localized.nofci.out