mixing#

class Mixer(orbs, pr_min_thresh=0.001, oi_min_thresh=1e-07, oi_max_N=50, pr_max_N=50)[source]#

Bases: object

property connections#

draw_diagram(*args, **kwargs)[source]#

find_two_mixing(orb1, orb2)[source]#

get_next_oi_threshold()[source]#

get_next_pr_threshold()[source]#

get_oi_default_threshold(fraction=0.7)[source]#: Get a threshold that makes sure that at least 70% of the OI interactions are included.

get_oi_fraction(threshold)[source]#: Get the fraction of the total OI captured by a specific threshold.

get_pr_default_threshold(fraction=0.1)[source]#: Get a threshold that makes sure that at least 10% of the PR interactions are included.

get_pr_fraction(threshold)[source]#: Get the fraction of the total OI captured by a specific threshold.

get_previous_oi_threshold()[source]#

get_previous_pr_threshold()[source]#

reset_mixes()[source]#

sanitize()[source]#

set_allowed_fmos(allowed_fmos)[source]#

set_allowed_mos(allowed_mos)[source]#

set_enable_oi(val)[source]#

set_enable_pr(val)[source]#

set_energy_type(typ)[source]#

set_oi_N(N)[source]#

set_oi_threshold(thresh)[source]#

set_pr_N(N)[source]#

set_pr_threshold(thresh)[source]#

split()[source]#

class Mixing(orbs, mos=None, fmos=None, strength=None, fraction=None, connections=None, connection_type=None, energy_type='energy')[source]#

Bases: object

property OI_is_empty#

property PR_is_empty#

add_fmo(fmo, typ='Sanitization', connections=None)[source]#: Add an FMO to this mixing diagram.

add_mo(mo, typ='Sanitization', connections=None)[source]#: Add an MO to this mixing diagram.

draw_diagram(ax=None, ylim=None, simple=False, **kwargs)[source]#

draw_fmos(overlap=False, screen=None)[source]#

find_closed_interactions(orb)[source]#

fits(other)[source]#

property fragments#

property irrep#

property lowest_contribution#

nelectrons()[source]#

screenshot_fmos(outdir='FMO_pictures')[source]#

property spin#

split()[source]#

xiaobo_check(threshold=0.01)[source]#

xiaobo_value()[source]#

argNmax(arr, N)[source]#: Get the Nth maximum element of an array.

ensure_list(x)#

overlap_mat(fmos1, fmos2)[source]#

track_mixing(orbss, mixing)[source]#