import numpy
from pyscf.lib import logger
[docs]
def print_mo_energy_occ_kpts(mf,mo_energy_kpts,mo_occ_kpts,is_uhf):
if is_uhf:
nocc = len(mo_energy_kpts[0][0])
numpy.set_printoptions(precision=6,threshold=nocc,suppress=True)
logger.debug(mf, ' k-point alpha mo_energy/mo_occ')
for k,kpt in enumerate(mf.cell.get_scaled_kpts(mf.kpts)):
logger.debug(mf, ' %2d (%6.3f %6.3f %6.3f) %s',
k, kpt[0], kpt[1], kpt[2], mo_energy_kpts[0][k])
logger.debug(mf, ' %s', mo_occ_kpts[0][k])
logger.debug(mf, ' k-point beta mo_energy/mo_occ')
for k,kpt in enumerate(mf.cell.get_scaled_kpts(mf.kpts)):
logger.debug(mf, ' %2d (%6.3f %6.3f %6.3f) %s',
k, kpt[0], kpt[1], kpt[2], mo_energy_kpts[1][k])
logger.debug(mf, ' %s', mo_occ_kpts[1][k])
numpy.set_printoptions()
else:
nocc = len(mo_energy_kpts[0])
numpy.set_printoptions(precision=6,threshold=nocc,suppress=True)
logger.debug(mf, ' k-point mo_energy/mo_occ')
for k,kpt in enumerate(mf.cell.get_scaled_kpts(mf.kpts)):
logger.debug(mf, ' %2d (%6.3f %6.3f %6.3f) %s',
k, kpt[0], kpt[1], kpt[2], mo_energy_kpts[k])
logger.debug(mf, ' %s', mo_occ_kpts[k])
numpy.set_printoptions()
[docs]
def print_mo_energy_occ(mf,mo_energy,mo_occ,is_uhf):
if is_uhf:
nocc = len(mo_energy[0])
numpy.set_printoptions(precision=6,threshold=nocc,suppress=True)
logger.debug(mf, ' alpha mo_energy/mo_occ')
logger.debug(mf, ' %s', mo_energy[0])
logger.debug(mf, ' %s', mo_occ[0])
logger.debug(mf, ' beta mo_energy/mo_occ')
logger.debug(mf, ' %s', mo_energy[1])
logger.debug(mf, ' %s', mo_occ[1])
numpy.set_printoptions()
else:
nocc = len(mo_energy)
numpy.set_printoptions(precision=6,threshold=nocc,suppress=True)
logger.debug(mf, ' mo_energy/mo_occ')
logger.debug(mf, ' %s', mo_energy)
logger.debug(mf, ' %s', mo_occ)
numpy.set_printoptions()
