mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-23 04:52:05 +02:00
improved qp_e_conv_fci
This commit is contained in:
eginer
parent
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commit
f1fe33a8fb
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@ -1,19 +1,96 @@
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#!/bin/bash
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file=$1
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# Check the QP_ROOT directory
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if [[ -z ${QP_ROOT} ]] ; then
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>&2 echo "please source quantum_package.rc"
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exit 1
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fi
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source ${QP_ROOT}/quantum_package.rc
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qp_run print_e_conv $1
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nstates=`cat ${1}/determinants/n_states`
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TEMP=$(getopt -o h -l ,help -n $0 -- "$@") || exit 1 # get the input / options
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eval set -- "$TEMP"
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function help(){
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cat <<EOF
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Check the convergence of a CIPSI calculation
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Usage:
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$(basename $0) EZFIO
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Output:
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For each ELECTRONIC STATE \$i, produces plain text files
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* for the convergence of the TOTAL variational and E+PT2 energies
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files EZFIO.\$i.conv
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* gnuplot file to generate pdf image of the converge
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files EZFIO.\$i.conv.plt
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* if gnuplot is available, creates the pdf image
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files EZFIO.\$i.conv.pdf
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For each EXCITED STATE \$i, produces plain text files
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* for the convergence of the ENERGY DIFFERENCE with the ground state
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files EZFIO.\$i.delta_e.conv
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* gnuplot file to generate pdf image of the converge
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files EZFIO.\$i.delta_e.conv.plt
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* if gnuplot is available, creates the pdf image
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files EZFIO.\$i.delta_e.conv.pdf
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Note:
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If you're in qpsh mode and that a EZFIO is set, this will be taken as the EZFIO file
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Options:
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-h, --help Print the HELP message
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Example: ground state calculation on the EZFIO h2o.ezfio
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$(basename $0) h2o.ezfio
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produces h2o.ezfio.1.conv, h2o.ezfio.1.conv.plt and h2o.ezfio.1.conv.pdf if gnuplot is available
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EOF
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exit
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}
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while true ; do
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case "$1" in
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-h|-help|--help)
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help
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exit 0;;
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--) shift ; break ;;
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"") help ; break ;;
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esac
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done
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ezfio=${1%/} # take off the / at the end
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if [[ ! -z ${EZFIO_FILE} ]] ; then
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file=${EZFIO_FILE}
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else
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file=$ezfio
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fi
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if [[ -z ${file} ]] ; then
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>&2 echo "You did not specify any EZFIO directory. "
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exit 1
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fi
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gnuplot_ok=`hash gnuplot`
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qp_run print_e_conv $file
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nstates=`cat ${file}/determinants/n_states`
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echo $nstates
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for i in $(seq 1 $nstates) ; do
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out=${1}.${i}.conv
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out=${file}.${i}.conv
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cat << EOF > ${out}.plt
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set term pdf
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set output "$out.pdf"
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@ -25,13 +102,14 @@ plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT
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EOF
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gnuplot ${out}.plt
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#rm ${out}.plt
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if [[ -z ${gnuplot_ok} ]] ; then
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gnuplot ${out}.plt
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fi
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done
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for i in $(seq 2 $nstates) ; do
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out=${1}.${i}.delta_e.conv
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out=${file}.${i}.delta_e.conv
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cat << EOF > ${out}.plt
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set term pdf
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set output "$out.pdf"
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@ -42,6 +120,7 @@ set ylabel "Energy difference (a.u.)"
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plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"
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EOF
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if [[ -z ${gnuplot_ok} ]] ; then
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gnuplot ${out}.plt
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# rm ${out}.plt
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fi
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done
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@ -38,6 +38,8 @@
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.. |OPAM| replace:: `OPAM`_
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.. |Python| replace:: `Python`_
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.. |qp| replace:: *Quantum Package*
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.. |qpsh| replace:: *Quantum Package Shell*
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.. |QPSH| replace:: *Quantum Package Shell*
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.. |resultsFile| replace:: `resultsFile`_
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.. |SLURM| replace:: `SLURM`_
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.. |ZeroMQ| replace:: `ZeroMQ`_
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@ -258,6 +258,8 @@ Index of Providers
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* :c:data:`gga_type_functionals`
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* :c:data:`give_polynomial_mult_center_one_e_erf`
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* :c:data:`give_polynomial_mult_center_one_e_erf_opt`
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* :c:data:`global_selection_buffer`
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* :c:data:`global_selection_buffer_lock`
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* :c:data:`grad_aos_dsr_vc_alpha_pbe_w`
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* :c:data:`grad_aos_dsr_vc_beta_pbe_w`
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* :c:data:`grad_aos_dsr_vx_alpha_pbe_w`
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@ -447,9 +449,6 @@ Index of Providers
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* :c:data:`n_states_diag`
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* :c:data:`n_virt_orb`
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* :c:data:`n_virt_orb_allocate`
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* :c:data:`new_correlation_functional`
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* :c:data:`new_exchange_functional`
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* :c:data:`new_hf_exchange`
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* :c:data:`no_ivvv_integrals`
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* :c:data:`no_vvv_integrals`
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* :c:data:`no_vvvv_integrals`
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@ -824,7 +823,7 @@ Index of Subroutines/Functions
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* :c:func:`compute_ao_two_e_integrals_erf`
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* :c:func:`connect_to_taskserver`
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* :c:func:`connected_to_ref`
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* :c:func:`connected_to_ref_by_mono`
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* :c:func:`connected_to_ref_by_single`
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* :c:func:`copy_h_apply_buffer_to_wf`
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* :c:func:`copy_psi_bilinear_to_psi`
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* :c:func:`create_guess`
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@ -874,7 +873,7 @@ Index of Subroutines/Functions
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* :c:func:`disconnect_from_taskserver_state`
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* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
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* :c:func:`dm_dft_alpha_beta_at_r`
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* :c:func:`do_mono_excitation`
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* :c:func:`do_single_excitation`
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* :c:func:`dpol`
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* :c:func:`dpold`
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* :c:func:`dpoldd`
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@ -968,9 +967,9 @@ Index of Subroutines/Functions
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* :c:func:`get_excitation_degree_spin`
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* :c:func:`get_excitation_degree_vector`
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* :c:func:`get_excitation_degree_vector_double_alpha_beta`
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* :c:func:`get_excitation_degree_vector_mono`
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* :c:func:`get_excitation_degree_vector_mono_or_exchange`
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* :c:func:`get_excitation_degree_vector_mono_or_exchange_verbose`
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* :c:func:`get_excitation_degree_vector_single`
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* :c:func:`get_excitation_degree_vector_single_or_exchange`
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* :c:func:`get_excitation_degree_vector_single_or_exchange_verbose`
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* :c:func:`get_excitation_spin`
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* :c:func:`get_index_in_psi_det_alpha_unique`
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* :c:func:`get_index_in_psi_det_beta_unique`
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@ -990,15 +989,15 @@ Index of Subroutines/Functions
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* :c:func:`get_mo_two_e_integrals_exch_ii`
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* :c:func:`get_mo_two_e_integrals_i1j1`
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* :c:func:`get_mo_two_e_integrals_ij`
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* :c:func:`get_mono_excitation`
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* :c:func:`get_mono_excitation_from_fock`
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* :c:func:`get_mono_excitation_spin`
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* :c:func:`get_occupation_from_dets`
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* :c:func:`get_phase`
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* :c:func:`get_phase_bi`
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* :c:func:`get_phasemask_bit`
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* :c:func:`get_pseudo_inverse`
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* :c:func:`get_s2`
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* :c:func:`get_single_excitation`
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* :c:func:`get_single_excitation_from_fock`
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* :c:func:`get_single_excitation_spin`
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* :c:func:`get_task_from_taskserver`
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* :c:func:`get_tasks_from_taskserver`
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* :c:func:`get_two_e_integral`
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@ -1008,7 +1007,6 @@ Index of Subroutines/Functions
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* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
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* :c:func:`give_all_aos_and_grad_at_r`
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* :c:func:`give_all_aos_at_r`
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* :c:func:`give_all_aos_at_r_old`
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* :c:func:`give_all_erf_kl_ao`
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* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
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* :c:func:`give_all_mos_and_grad_at_r`
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@ -1068,16 +1066,16 @@ Index of Subroutines/Functions
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* :c:func:`i_h_j`
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* :c:func:`i_h_j_double_alpha_beta`
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* :c:func:`i_h_j_double_spin`
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* :c:func:`i_h_j_mono_spin`
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* :c:func:`i_h_j_mono_spin_one_e`
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* :c:func:`i_h_j_one_e`
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* :c:func:`i_h_j_s2`
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* :c:func:`i_h_j_single_spin`
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* :c:func:`i_h_j_two_e`
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* :c:func:`i_h_j_verbose`
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* :c:func:`i_h_psi`
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* :c:func:`i_h_psi_minilist`
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* :c:func:`i_s2_psi_minilist`
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* :c:func:`i_wee_j_mono`
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* :c:func:`i_wee_j_single`
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* :c:func:`i_x1_pol_mult`
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* :c:func:`initialize_bitmask_to_restart_ones`
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* :c:func:`initialize_mo_coef_begin_iteration`
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@ -1105,7 +1103,7 @@ Index of Subroutines/Functions
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* :c:func:`is_a_2p`
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* :c:func:`is_a_two_holes_two_particles`
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* :c:func:`is_connected_to`
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* :c:func:`is_connected_to_by_mono`
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* :c:func:`is_connected_to_by_single`
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* :c:func:`is_i_in_virtual`
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* :c:func:`is_in_wavefunction`
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* :c:func:`is_spin_flip_possible`
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@ -1146,7 +1144,6 @@ Index of Subroutines/Functions
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* :c:func:`modify_bitmasks_for_hole_in_out`
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* :c:func:`modify_bitmasks_for_particl`
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* :c:func:`molden`
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* :c:func:`mono_excitation_wee`
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* :c:func:`mpi_print`
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* :c:func:`multiply_poly`
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* :c:func:`n_pt_sup`
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@ -1262,6 +1259,8 @@ Index of Subroutines/Functions
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* :c:func:`run`
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* :c:func:`run_cipsi`
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* :c:func:`run_pt2_slave`
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* :c:func:`run_pt2_slave_large`
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* :c:func:`run_pt2_slave_small`
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* :c:func:`run_selection_slave`
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* :c:func:`run_slave_cipsi`
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* :c:func:`run_slave_main`
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@ -1298,6 +1297,7 @@ Index of Subroutines/Functions
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* :c:func:`set_natural_mos`
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* :c:func:`set_order`
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* :c:func:`set_order_big`
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* :c:func:`single_excitation_wee`
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* :c:func:`sort`
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* :c:func:`sort_dets_ab`
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* :c:func:`sort_dets_ab_v`
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@ -81,7 +81,9 @@ fci
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_energy`
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* :c:data:`psi_occ_pattern`
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* :c:data:`psi_energy`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`read_wf`
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@ -10,7 +10,10 @@ the the basics of the |qp|. As an example, we will run a frozen core
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Demo video
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==========
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.. Include demo video here
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This tutorial can be directly watched at:
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`<https://www.youtube.com/watch?v=4nmdCAPkZlc>`_
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Hands on
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@ -20,8 +23,69 @@ Hands on
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Before using the |qp|, it is required to load the environment variables
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relatives to the |QP| or to be in the |qpsh| mode.
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Here we'll do it within the |qpsh| shell: please run ${QP_ROOT}/bin/qpsh
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in the current shell.
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Please execute in the current shell:
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.. code:: bash
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${QP_ROOT}/bin/qpsh
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where :code:`${QP_ROOT}` is the path to the source files of the |QP| installed on your architecture.
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The |QPSH| mode: a bash-like experience for quantum chemistry
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-------------------------------------------------------------
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The |QP| has been designed pretty much as an *interactive* environment for quantum-chemistry calculations,
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in order to facilitate the user experience.
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Just like in bash, there are many commands in the |QP| (see for instance :ref:`qp_edit` or :ref:`qp_run`)
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which help in handling useful data or running executables (see for instance :ref:`scf` or :ref:`fci`).
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All commands designed within the |qp| **start** with **qp**, and are two ways of running a **command**:
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* the *executable* associated to the command:
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.. code:: bash
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qp_command
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or the *qp* command which calls the *executable* :code:`qp_command`:
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.. code:: bash
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qp command
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The advantage or using :code:`qp command` is that you can, just like in bash, have:
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* the tabulation for the auto-completion for basically any command of the |QP|
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* man pages with -h, --help or qp man
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Just try, for instance:
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.. code:: bash
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qp
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and then use the auto-completion. You will show appear all possible commands that you can run:
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.. code:: bash
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convert_output_to_ezfio -h plugins unset_file
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create_ezfio man set_file update
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Then, try, still with the auto-completion,
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.. code:: bash
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qp create
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You will see appear all the options for the :ref:`qp_create_ezfio` commands.
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Create the EZFIO database
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-------------------------
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@ -50,7 +114,7 @@ create an |EZFIO| database with the 6-31G basis set:
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.. code:: bash
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qp_create_ezfio -b "6-31G" hcn.xyz -o hcn
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qp create_ezfio -b "6-31G" hcn.xyz -o hcn
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The EZFIO database now contains data relative to the nuclear coordinates
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and the atomic basis set:
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@ -65,11 +129,11 @@ Run a Hartree-Fock calculation
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------------------------------
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The program :ref:`qp_run` is the driver program of the |qp|. To run a
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|SCF| calculation, just run
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|scf| calculation, just run
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.. code:: bash
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qp_run scf hcn
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qp run scf hcn
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The expected energy is ``-92.827856698`` au.
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@ -85,13 +149,13 @@ the |MOs| are stored by increasing order of Fock energies.
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Choose the target |MO| space
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----------------------------
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Now, modify to |EZFIO| database to make |CIPSI| calculation in the
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Now, we will modify the |EZFIO| database to make |CIPSI| calculation only in the
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full set of valence |MOs|, keeping the core |MOs| frozen. The simple
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command :ref:`qp_set_frozen_core` does this automatically:
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.. code:: bash
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qp_set_frozen_core hcn
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qp set_frozen_core hcn
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The general command to specify core and active orbitals is :ref:`qp_set_mo_class`.
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@ -99,7 +163,7 @@ In the case of HCN molecule in the 631G basis, one has 20 |MOs| in total and the
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.. code::
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qp_set_mo_class -core "[1-2]" -act "[3-20]" hcn
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qp set_mo_class --core "[1-2]" --act "[3-20]" hcn
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@ -110,7 +174,7 @@ We will now use the |CIPSI| algorithm to estimate the |FCI| energy.
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.. code::
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qp_run fci hcn | tee hcn.fci.out
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qp run fci hcn | tee hcn.fci.out
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The program will start with a single determinant and will iteratively:
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@ -131,7 +195,7 @@ To have a pictural illustration of the convergence of the |CIPSI| algorithm, jus
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.. code::
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qp_e_conv_fci hcn.fci.out
|
||||
qp_e_conv_fci hcn.ezfio
|
||||
|
||||
This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy that can be plotted, together with the file "hcn.fci.out.conv.1.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt".
|
||||
|
||||
|
|
@ -145,7 +209,6 @@ The estimated |FCI| energy of HCN is ``-93.0501`` au.
|
|||
|
||||
---------------------------
|
||||
|
||||
TODO
|
||||
|
||||
|
||||
.. important:: TODO
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CIS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "CIS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cis \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CISD" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "CISD" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cisd \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CONFIGURE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "CONFIGURE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
configure \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "DIAGONALIZE_H" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "DIAGONALIZE_H" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
diagonalize_h \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "EXCITED_STATES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "EXCITED_STATES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
excited_states \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCI" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCI" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fci \- | Quantum Package >
|
||||
.
|
||||
|
|
@ -137,11 +137,15 @@ Touches:
|
|||
\fBpsi_det_size\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_det_sorted_bit\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_e0_denominator\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_stoch_istate\fP
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCIDUMP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCIDUMP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fcidump \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
four_idx_transform \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "INTERFACES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "INTERFACES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
interfaces \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "MOLDEN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "MOLDEN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
molden \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "NATURAL_ORBITALS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "NATURAL_ORBITALS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
natural_orbitals \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
plugins \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_E_CONV" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_E_CONV" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_e_conv \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_WF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_WF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_wf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINTING" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINTING" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
printing \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PT2" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "PT2" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
pt2 \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_create_ezfio_from_xyz \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EDIT" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EDIT" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_edit \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_export_as_tgz \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_plugins \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RESET" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RESET" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_reset \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RUN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RUN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_run \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_frozen_core \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_MO_CLASS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_MO_CLASS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_mo_class \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_STOP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_STOP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_stop \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_UPDATE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_UPDATE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_update \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QPSH" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "QPSH" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qpsh \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "RS_KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "RS_KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
rs_ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_NATORB" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_NATORB" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_natorb \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ONE_E_DM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ONE_E_DM" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_one_e_dm \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ORTHO_MOS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ORTHO_MOS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_ortho_mos \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
scf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
write_integrals_erf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
1
ocaml/.gitignore
vendored
1
ocaml/.gitignore
vendored
|
|
@ -17,7 +17,6 @@ Input_dressing.ml
|
|||
Input_mo_one_e_ints.ml
|
||||
Input_mo_two_e_erf_ints.ml
|
||||
Input_mo_two_e_ints.ml
|
||||
Input_new_functionals.ml
|
||||
Input_nuclei.ml
|
||||
Input_perturbation.ml
|
||||
Input_pseudo.ml
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user