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Searched defs:xmol (Results 1 – 5 of 5) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/examples/x2c/
H A D10-picture_change.py35 xmol = x2cobj.get_xmol()[0] variable
51 xmol = x2cobj.get_xmol()[0] variable
/dports/science/mdynamix/md528/cifo/src/
H A DConfig.h24 bool xmol;// = false; variable
/dports/science/packmol/packmol-18.169/
H A Dcompute_data.f9055 double precision, allocatable :: xmol(:) ! (nn) variable
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/equil/
H A Dvcs_VolPhase.cpp195 void vcs_VolPhase::setMoleFractions(const double* const xmol) in setMoleFractions()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/
H A Dx2c.py121 def _picture_change(self, xmol, even_operator=(None, None), odd_operator=None): argument