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added the thresh_de_tc_angles keyword in minimize tc angles
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bin/zcat
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#!/bin/bash
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# On Darwin: try gzcat if available, otherwise use Python
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if [[ $(uname -s) = Darwin ]] ; then
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which gzcat &> /dev/null
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if [[ $? -eq 0 ]] ; then
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exec gzcat $@
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else
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exec python3 << EOF
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import sys
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import gzip
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with gzip.open("$1", "rt") as f:
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print(f.read())
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EOF
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fi
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else
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SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
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command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
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exec $command $@
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fi
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@ -280,3 +280,8 @@ doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic
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interface: ezfio,ocaml,provider
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interface: ezfio,ocaml,provider
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default: semi-analytic
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default: semi-analytic
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[thresh_de_tc_angles]
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type: Threshold
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doc: Thresholds on delta E for changing angles between orbitals
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interface: ezfio,provider,ocaml
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default: 1.e-03
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@ -301,6 +301,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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! check if TC energy has changed
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! check if TC energy has changed
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E_new = TC_HF_energy
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E_new = TC_HF_energy
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E_thr = thresh_de_tc_angles
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if(dabs(E_new - E_old) .gt. E_thr) then
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if(dabs(E_new - E_old) .gt. E_thr) then
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mo_r_coef = mo_r_coef_old
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mo_r_coef = mo_r_coef_old
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mo_l_coef = mo_l_coef_old
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mo_l_coef = mo_l_coef_old
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1
scripts/PYSCF_EOMCC.py
Symbolic link
1
scripts/PYSCF_EOMCC.py
Symbolic link
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/home_lct/eginer/qp2/plugins/qp_plugins_lct/dev/fcidump_for_vbarb/PYSCF_EOMCC.py
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