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Searched refs:num_occupied_A (Results 1 – 8 of 8) sorted by relevance

/dports/science/gromacs/gromacs-2021.4/src/external/vmd_molfile/
H A Dmolfile_plugin.h350 int num_occupied_A; /**< number of occupied alpha orbitals */ member
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/include/
H A Dmolfile_plugin.h361 int num_occupied_A; /**< number of occupied alpha orbitals */ member
/dports/science/py-rmf/rmf-1.3.1/plugins/vmd/include/
H A Dmolfile_plugin.h307 int num_occupied_A; /**< number of occupied alpha orbitals */ member
/dports/science/plumed/plumed2-2.7.2/src/molfile/
H A Dmolfile_plugin.h402 int num_occupied_A; /**< number of occupied alpha orbitals */ member
/dports/science/rmf/rmf-1.3.1/plugins/vmd/include/
H A Dmolfile_plugin.h307 int num_occupied_A; /**< number of occupied alpha orbitals */ member
/dports/science/lammps/lammps-stable_29Sep2021/lib/molfile/
H A Dmolfile_plugin.h406 int num_occupied_A; /**< number of occupied alpha orbitals */ member
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/
H A Dgamessplugin.c610 sys_data->num_occupied_A = data->num_occupied_A; in read_gamess_rundata()
1090 printf(" NUMBER OF OCCUPIED ORBITALS (ALPHA) =%5d\n", data->num_occupied_A); in print_input_data()
2306 &(data->num_occupied_A)); in get_basis_stats()
2348 &(data->num_occupied_A)); in get_basis_stats()
2367 data->num_occupied_A, data->num_occupied_B); in get_basis_stats()
H A Dqmplugin.h244 int num_occupied_A; member