def fproj(mo, kpts):
if project:
mo = addons.project_mo_nr2nr(chk_cell, mo, cell, kpts)
for k, c in enumerate(mo):
norm = np.einsum('pi,pi->i', c.conj(), s[k].dot(c))
mo[k] /= np.sqrt(norm)
return mo
def fproj(mo, kpts):
if project:
mo = addons.project_mo_nr2nr(chk_cell, mo, cell, kpts)
for k, c in enumerate(mo):
norm = np.einsum('pi,pi->i', c.conj(), s[k].dot(c))
mo[k] /= np.sqrt(norm)
return mo
def fproj(mo):
if project:
mo = addons.project_mo_nr2nr(chk_cell, mo, cell, chk_kpt - kpt)
norm = np.einsum('pi,pi->i', mo.conj(), s.dot(mo))
mo /= np.sqrt(norm)
return mo
def fproj(mo):
if project:
return addons.project_mo_nr2nr(chk_cell, mo, cell, chk_kpt - kpt)
else:
return mo
def fproj(mo):
if project:
return addons.project_mo_nr2nr(chk_cell, mo, cell, chk_kpt-kpt)
else:
return mo
def fproj(mo):
if project:
mo = addons.project_mo_nr2nr(chk_cell, mo, cell, chk_kpt-kpt)
norm = np.einsum('pi,pi->i', mo.conj(), s.dot(mo))
mo /= np.sqrt(norm)
return mo
def fproj(mo, kpts):
if project:
return addons.project_mo_nr2nr(chk_cell, mo, cell, kpts)
else:
return mo
