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Code Issues Releases Wiki Activity

Setup environment repaired

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This commit is contained in:
Anthony Scemama 2014-06-07 16:44:37 +02:00
parent 103a3d92f4
commit 5c7a4da88d
2 changed files with 10 additions and 15 deletions
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7
setup_environment.sh
View File

@ -5,9 +5,6 @@
# Mon Apr 7 15:41:19 CEST 2014 # Mon Apr 7 15:41:19 CEST 2014
QPACKAGE_ROOT=${PWD} QPACKAGE_ROOT=${PWD}
echo $QPACKAGE_ROOT
IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
echo $IRPF90
if [[ -z ${IRPF90} ]] ; if [[ -z ${IRPF90} ]] ;
then then
@ -18,9 +15,7 @@ then
echo "Error in IRPF90 installation" echo "Error in IRPF90 installation"
exit 1 exit 1
fi fi
rm -rf EZFIO
fi fi
echo $IRPF90
cat << EOF > quantum_package.rc cat << EOF > quantum_package.rc
export IRPF90=${IRPF90} export IRPF90=${IRPF90}
@ -39,6 +34,6 @@ fi
if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]] if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
then then
echo "Error in EZFIO installation" echo "Error in IRPF90 installation"
exit 1 exit 1
fi fi

18
src/MonoInts/README.rst
View File

@ -91,34 +91,34 @@ Documentation
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_ `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron interaction nuclear electron
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157>`_ `give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L161>`_
Undocumented Undocumented
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L285>`_ `i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L289>`_
Undocumented Undocumented
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L357>`_ `i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L361>`_
Undocumented Undocumented
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L428>`_ `int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L432>`_
Undocumented Undocumented
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_ `nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
Undocumented Undocumented
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L409>`_ `v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_
Undocumented Undocumented
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_ `v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L477>`_
Undocumented Undocumented
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L457>`_ `v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L461>`_
Undocumented Undocumented
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L486>`_ `v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L490>`_
Undocumented Undocumented
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L502>`_ `wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L506>`_
Undocumented Undocumented
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_ `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_