Python database_from_path示例

示例#1

文件： pbc.py 项目： nateharms/hotbit

            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,

示例#2

文件： mio.py 项目： pastewka/hotbit

            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,

示例#3

文件： pbc.py 项目： molguin-qc/hotbit

            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,