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