mc2step.py

#!/usr/bin/env python
#
# Author: Qiming Sun <osirpt.sun@gmail.com>
#

import time
from functools import reduce
import numpy
import pyscf.lib.logger as logger
from pyscf.mcscf import mc1step


def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None,
           ci0=None, callback=None, verbose=None, dump_chk=True):
    if verbose is None:
        verbose = casscf.verbose
    if callback is None:
        callback = casscf.callback

    log = logger.Logger(casscf.stdout, verbose)
    cput0 = (time.clock(), time.time())
    log.debug('Start 2-step CASSCF')

    mo = mo_coeff
    nmo = mo.shape[1]
    eris = casscf.ao2mo(mo)
    e_tot, e_ci, fcivec = casscf.casci(mo, ci0, eris, log, locals())
    if casscf.ncas == nmo and not casscf.internal_rotation:
        if casscf.canonicalization:
            log.debug('CASSCF canonicalization')
            mo, fcivec, mo_energy = casscf.canonicalize(mo, fcivec, eris, False,
                                                        casscf.natorb, verbose=log)
        return True, e_tot, e_ci, fcivec, mo

    if conv_tol_grad is None:
        conv_tol_grad = numpy.sqrt(tol)
        logger.info(casscf, 'Set conv_tol_grad to %g', conv_tol_grad)
    conv_tol_ddm = conv_tol_grad * 3
    conv = False
    de, elast = e_tot, e_tot
    totmicro = totinner = 0
    casdm1 = 0
    r0 = None

    t2m = t1m = log.timer('Initializing 2-step CASSCF', *cput0)
    imacro = 0
    while not conv and imacro < casscf.max_cycle_macro:
        imacro += 1
        njk = 0
        t3m = t2m
        casdm1_old = casdm1
        casdm1, casdm2 = casscf.fcisolver.make_rdm12(fcivec, casscf.ncas, casscf.nelecas)
        norm_ddm = numpy.linalg.norm(casdm1 - casdm1_old)
        t3m = log.timer('update CAS DM', *t3m)
        max_cycle_micro = 1 # casscf.micro_cycle_scheduler(locals())
        max_stepsize = casscf.max_stepsize_scheduler(locals())
        for imicro in range(max_cycle_micro):
            rota = casscf.rotate_orb_cc(mo, lambda:casdm1, lambda:casdm2,
                                        eris, r0, conv_tol_grad*.3, max_stepsize, log)
            u, g_orb, njk1 = next(rota)
            rota.close()
            njk += njk1
            norm_t = numpy.linalg.norm(u-numpy.eye(nmo))
            norm_gorb = numpy.linalg.norm(g_orb)
            if imicro == 0:
                norm_gorb0 = norm_gorb
            de = numpy.dot(casscf.pack_uniq_var(u), g_orb)
            t3m = log.timer('orbital rotation', *t3m)

            eris = None
            u = u.copy()
            g_orb = g_orb.copy()
            mo = casscf.rotate_mo(mo, u, log)
            eris = casscf.ao2mo(mo)
            t3m = log.timer('update eri', *t3m)

            log.debug('micro %d  ~dE=%5.3g  |u-1|=%5.3g  |g[o]|=%5.3g  |dm1|=%5.3g',
                      imicro, de, norm_t, norm_gorb, norm_ddm)

            if callable(callback):
                callback(locals())

            t2m = log.timer('micro iter %d'%imicro, *t2m)
            if norm_t < 1e-4 or abs(de) < tol*.4 or norm_gorb < conv_tol_grad*.2:
                break

            r0 = casscf.pack_uniq_var(u)

        totinner += njk
        totmicro += imicro + 1

        e_tot, e_ci, fcivec = casscf.casci(mo, fcivec, eris, log, locals())
        log.timer('CASCI solver', *t3m)
        t2m = t1m = log.timer('macro iter %d'%imacro, *t1m)

        de, elast = e_tot - elast, e_tot
        if (abs(de) < tol and
            norm_gorb < conv_tol_grad and norm_ddm < conv_tol_ddm):
            conv = True
        else:
            elast = e_tot

        if dump_chk:
            casscf.dump_chk(locals())

        if callable(callback):
            callback(locals())

    if conv:
        log.info('2-step CASSCF converged in %d macro (%d JK %d micro) steps',
                 imacro+1, totinner, totmicro)
    else:
        log.info('2-step CASSCF not converged, %d macro (%d JK %d micro) steps',
                 imacro+1, totinner, totmicro)

    if casscf.canonicalization:
        log.info('CASSCF canonicalization')
        mo, fcivec, mo_energy = \
                casscf.canonicalize(mo, fcivec, eris, False, casscf.natorb, casdm1, log)
        if casscf.natorb: # dump_chk may save casdm1
            occ, ucas = casscf._eig(-casdm1, ncore, nocc)[0]
            casdm1 = -occ

    if dump_chk:
        casscf.dump_chk(locals())

    log.timer('2-step CASSCF', *cput0)
    return conv, e_tot, e_ci, fcivec, mo, mo_energy



if __name__ == '__main__':
    from pyscf import gto
    from pyscf import scf

    mol = gto.Mole()
    mol.verbose = 0
    mol.output = None#"out_h2o"
    mol.atom = [
        ['H', ( 1.,-1.    , 0.   )],
        ['H', ( 0.,-1.    ,-1.   )],
        ['H', ( 1.,-0.5   ,-1.   )],
        ['H', ( 0.,-0.5   ,-1.   )],
        ['H', ( 0.,-0.5   ,-0.   )],
        ['H', ( 0.,-0.    ,-1.   )],
        ['H', ( 1.,-0.5   , 0.   )],
        ['H', ( 0., 1.    , 1.   )],
    ]

    mol.basis = {'H': 'sto-3g',
                 'O': '6-31g',}
    mol.build()

    m = scf.RHF(mol)
    ehf = m.scf()
    emc = kernel(mc1step.CASSCF(m, 4, 4), m.mo_coeff, verbose=4)[1]
    print(ehf, emc, emc-ehf)
    print(emc - -3.22013929407)


    mol.atom = [
        ['O', ( 0., 0.    , 0.   )],
        ['H', ( 0., -0.757, 0.587)],
        ['H', ( 0., 0.757 , 0.587)],]
    mol.basis = {'H': 'cc-pvdz',
                 'O': 'cc-pvdz',}
    mol.build()

    m = scf.RHF(mol)
    ehf = m.scf()
    mc = mc1step.CASSCF(m, 6, 4)
    mc.verbose = 4
    mo = m.mo_coeff.copy()
    mo[:,2:5] = m.mo_coeff[:,[4,2,3]]
    emc = mc.mc2step(mo)[0]
    print(ehf, emc, emc-ehf)
    #-76.0267656731 -76.0873922924 -0.0606266193028
    print(emc - -76.0873923174, emc - -76.0926176464)