Esempi in Python per get_g_totals

Esempio n. 1

File: molecule.py Progetto: tmpchem/computational_chemistry

 def get_analytic_gradient(self):
     gradient.get_g_bonds(self)
     gradient.get_g_angles(self)
     gradient.get_g_torsions(self)
     gradient.get_g_outofplanes(self)
     gradient.get_g_nonbonded(self)
     gradient.get_g_totals(self)

Esempio n. 2

File: molecule.py Progetto: petrichorcode/computational_chemistry

 def get_analytic_gradient(self):
     gradient.get_g_bonds(self)
     gradient.get_g_angles(self)
     gradient.get_g_torsions(self)
     gradient.get_g_outofplanes(self)
     gradient.get_g_nonbonded(self)
     gradient.get_g_totals(self)

Esempio n. 3

File: molecule.py Progetto: tmpchem/computational_chemistry

 def get_numerical_gradient(self):
     gradient.get_g_numerical(self)
     gradient.get_g_totals(self)

Esempio n. 4

File: molecule.py Progetto: petrichorcode/computational_chemistry

 def get_numerical_gradient(self):
     gradient.get_g_numerical(self)
     gradient.get_g_totals(self)