示例#1
0
文件: abicomp.py 项目: gonzex/abipy
def abicomp_dfpt2_scf(options):
    """
    Compare DFPT SCF cycles.
    """
    paths = options.paths
    f0 = abilab.AbinitOutputFile(paths[0])
    figures = f0.compare_d2de_scf_cycles(paths[1:])
    if not figures:
        cprint("Cannot find DFPT-SCF sections in output files.", "yellow")
    return 0
示例#2
0
文件: abicomp.py 项目: gonzex/abipy
def abicomp_gs_scf(options):
    """
    Compare ground-state SCF cycles.
    """
    paths = options.paths
    f0 = abilab.AbinitOutputFile(paths[0])
    figures = f0.compare_gs_scf_cycles(paths[1:])
    if not figures:
        cprint("Cannot find GS-SCF sections in output files.", "yellow")
    return 0