for name, ( ( i1, i2 ), refvalue ) in values.items(): value = a.get_distance(i1, i2) if debug: print('%10s %10.3f %10.3f ( %10.3f )' % \ ( name, value, refvalue, abs(value-refvalue) )) assert abs(value-refvalue) < 0.01 #e = [ ] #for x in np.linspace(0.70, 0.80, 1000): # a.set_distance(0, 1, x) # e += [ ( x, a.get_potential_energy() ) ] #np.savetxt('e.out', e) ### params = database_from_path(os.getenv('PBC_0_2')) ### if debug: for SCC in [ False, True ]: if SCC: print("--- SCC ---") else: print("--- no SCC ---") calc = Hotbit( charge_density = 'Slater', SCC = SCC, verbose = True, verbose_SCC = True,
for name, ( ( i1, i2 ), refvalue ) in values.iteritems(): value = a.get_distance(i1, i2) if debug: print '%10s %10.3f %10.3f ( %10.3f )' % \ ( name, value, refvalue, abs(value-refvalue) ) assert abs(value-refvalue) < 0.01 #e = [ ] #for x in np.linspace(0.70, 0.80, 1000): # a.set_distance(0, 1, x) # e += [ ( x, a.get_potential_energy() ) ] #np.savetxt('e.out', e) ### params = database_from_path(os.getenv('MIO_0_1')) ### if debug: for SCC in [ False, True ]: if SCC: print "--- SCC ---" else: print "--- no SCC ---" calc = Hotbit( charge_density = 'Slater', SCC = SCC, verbose = True, verbose_SCC = True,
for name, ( ( i1, i2 ), refvalue ) in values.iteritems(): value = a.get_distance(i1, i2) if debug: print '%10s %10.3f %10.3f ( %10.3f )' % \ ( name, value, refvalue, abs(value-refvalue) ) assert abs(value-refvalue) < 0.01 #e = [ ] #for x in np.linspace(0.70, 0.80, 1000): # a.set_distance(0, 1, x) # e += [ ( x, a.get_potential_energy() ) ] #np.savetxt('e.out', e) ### params = database_from_path(os.getenv('PBC_0_2')) ### if debug: for SCC in [ False, True ]: if SCC: print "--- SCC ---" else: print "--- no SCC ---" calc = Hotbit( charge_density = 'Slater', SCC = SCC, verbose = True, verbose_SCC = True,