Python check_scf_water_cs_hfs Examples

Example #1

File: test_scf_oda.py Project: ryanabbit/horton

def test_scf_oda_cs_hfs():
    check_scf_water_cs_hfs(SCFWrapper('oda', threshold=1e-6))

Example #2

File: test_scf_ediis.py Project: ryanabbit/horton

def test_scf_ediis_cs_hfs_oda3():
    check_scf_water_cs_hfs(
        SCFWrapper('ediis', threshold=1e-6, nvector=20, scf_step='oda3'))

Example #3

File: test_scf_ediis.py Project: ryanabbit/horton

def test_scf_ediis_cs_hfs():
    check_scf_water_cs_hfs(SCFWrapper('ediis', threshold=1e-6, nvector=20))

Example #4

File: test_scf_oda.py Project: rmcgibbo/horton

def test_scf_oda_cs_hfs():
    check_scf_water_cs_hfs(SCFWrapper('oda', threshold=1e-6))

Example #5

File: test_scf_ediis.py Project: rmcgibbo/horton

def test_scf_ediis_cs_hfs_oda3():
    check_scf_water_cs_hfs(SCFWrapper('ediis', threshold=1e-6, nvector=20, scf_step='oda3'))

Example #6

File: test_scf_ediis.py Project: rmcgibbo/horton

def test_scf_ediis_cs_hfs():
    check_scf_water_cs_hfs(SCFWrapper('ediis', threshold=1e-6, nvector=20))