| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
| H A D | prop_grid.F | 135 double precision nuc_charge
166 & nuc_charge)) call
246 double precision nuc_charge
280 & nuc_charge)) call
351 double precision nuc_charge
382 & nuc_charge)) call
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
| H A D | prop_grid.F | 135 double precision nuc_charge
166 & nuc_charge)) call
246 double precision nuc_charge
280 & nuc_charge)) call
351 double precision nuc_charge
382 & nuc_charge)) call
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/ |
| H A D | addons.py | 90 nuc_charge = gto.charge(symb)
91 if nuc_charge < nuc_start:
95 conf = elements.CONFIGURATION[nuc_charge]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
| H A D | cdft_util.F | 18 double precision coor(3), nuc_charge, charge
74 if(.not.geom_cent_get(geom, j, t, coor, nuc_charge))
76 charge = charge + nuc_charge
80 if(.not.geom_cent_get(geom, j, t, coor, nuc_charge))
82 charge = charge - nuc_charge
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
| H A D | cdft_util.F | 18 double precision coor(3), nuc_charge, charge
74 if(.not.geom_cent_get(geom, j, t, coor, nuc_charge))
76 charge = charge + nuc_charge
80 if(.not.geom_cent_get(geom, j, t, coor, nuc_charge))
82 charge = charge - nuc_charge
|
| /dports/science/py-ase/ase-3.22.0/ase/calculators/demon/ |
| H A D | demon.py | 447 nuc_charge = str(0)
449 nuc_charge = str(atoms.get_atomic_numbers()[i])
457 line += '{0:5s}'.format(nuc_charge).rjust(10) + ' '
|
| /dports/science/gromacs/gromacs-2021.4/src/external/vmd_molfile/ |
| H A D | molfile_plugin.h | 353 double *nuc_charge; /**< array(natom) containing the nuclear charge of atom i */ member
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/ |
| H A D | mole.py | 793 nuc_charge = charge(atom[0])
797 zeta = dyall_nuc_mod(nuc_charge, nucprop)
799 zeta = nuclear_model(nuc_charge, nucprop)
804 _atm[CHARGE_OF] = nuc_charge
3712 def dyall_nuc_mod(nuc_charge, nucprop={}): argument
3718 mass = nucprop.get('mass', elements.ISOTOPE_MAIN[nuc_charge])
3723 def filatov_nuc_mod(nuc_charge, nucprop={}): argument
3731 nuc_charge = charge(nuc_charge)
3732 r = (-0.263188*nuc_charge + 106.016974 + 138.985999/nuc_charge) / c**2
|
| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/include/ |
| H A D | molfile_plugin.h | 364 double *nuc_charge; /**< array(natom) containing the nuclear charge of atom i */ member
|
| /dports/science/py-rmf/rmf-1.3.1/plugins/vmd/include/ |
| H A D | molfile_plugin.h | 311 nuc_charge; /**< array(natom) containing the nuclear charge of atom i */ member
|
| /dports/science/plumed/plumed2-2.7.2/src/molfile/ |
| H A D | molfile_plugin.h | 405 double *nuc_charge; /**< array(natom) containing the nuclear charge of atom i */ member
|
| /dports/science/rmf/rmf-1.3.1/plugins/vmd/include/ |
| H A D | molfile_plugin.h | 311 nuc_charge; /**< array(natom) containing the nuclear charge of atom i */ member
|
| /dports/science/lammps/lammps-stable_29Sep2021/lib/molfile/ |
| H A D | molfile_plugin.h | 409 double *nuc_charge; /**< array(natom) containing the nuclear charge of atom i */ member
|