Chimie Théorique » QMX

"""

This module is the EMBED module for ASE

implemented by T. Kerber

Torsten Kerber, ENS LYON: 2011, 07, 11

This work is supported by Award No. UK-C0017, made by King Abdullah

University of Science and Technology (KAUST)

"""

import ase

import ase.atoms

import numpy as np

from general import Calculator

from ase.embed import Embed

from ase.units import Hartree

from copy import deepcopy

import sys, os

class Qmx(Calculator):

    def __init__(self, calculator_high_cluster,  calculator_low_cluster,  calculator_low_system=None,  print_forces=False):

        self._constraints=None

        self.calculator_low_cluster = calculator_low_cluster

        self.calculator_low_system = calculator_low_system

        if self.calculator_low_system is None:

            self.calculator_low_system = deepcopy(calculator_low_cluster)

        self.calculator_high_cluster = calculator_high_cluster

        self.print_forces = print_forces

    def get_energy_subsystem(self, path, calculator, atoms, force_consistent):

        # go to directory and calculate energies

        print "running energy in: ", path

        os.chdir(path)

        atoms.set_calculator(calculator)

        energy = atoms.get_potential_energy()

        os.chdir("..")

        return energy

    def get_forces_subsystem(self, path, calculator, atoms):

        # go to directory and calculate forces

        print "running forces in: ", path

        os.chdir(path)

        atoms.set_calculator(calculator)

        forces = atoms.get_forces()

        os.chdir("..")

        return forces

    def get_potential_energy(self, embed, force_consistent=False):

        # perform energy calculations

        e_sys_lo = self.get_energy_subsystem("system.low-level", self.calculator_low_system, embed.get_system(), force_consistent)

        e_cl_lo  = self.get_energy_subsystem("cluster.low-level", self.calculator_low_cluster, embed.get_cluster(), force_consistent)

        e_cl_hi  = self.get_energy_subsystem("cluster.high-level", self.calculator_high_cluster, embed.get_cluster(), force_consistent)

        # calculate energies

        energy = e_sys_lo - e_cl_lo + e_cl_hi

        # print energies

        print "%20s = %15s - %15s + %15s" %("E(C:S)", "E(S-MM)", "E(C-MM)", "E(C-QM)")

        print "%20f = %15f - %15f + %15f" %(energy, e_sys_lo, e_cl_lo, e_cl_hi)

        # set energies and return

        if force_consistent:

            self.energy_free = energy

            return self.energy_free

        else:

            self.energy_zero = energy

            return self.energy_zero

    def get_forces(self, embed):

        atom_map_sys_cl = embed.atom_map_sys_cl

        # get forces for the three systems

        f_sys_lo = self.get_forces_subsystem("system.low-level", self.calculator_low_system, embed.get_system())

        f_cl_lo  = self.get_forces_subsystem("cluster.low-level", self.calculator_low_cluster, embed.get_cluster())

        f_cl_hi  = self.get_forces_subsystem("cluster.high-level", self.calculator_high_cluster, embed.get_cluster())

        # forces correction for the atoms

        f_cl = f_cl_hi - f_cl_lo

        if self.print_forces:

            cluster=embed.get_cluster()

            print "Forces: System LOW - Cluster LOW + Cluster HIGH"

            for iat_sys in xrange(len(embed)):

                print "%-2s (" % embed[iat_sys].get_symbol(),

                for idir in xrange(3):

                    print "%10.6f" % f_sys_lo[iat_sys][idir],

                print ") <system LOW>"

                iat_cl = atom_map_sys_cl[iat_sys]

                if iat_cl > -1:

                    print "%s" % "-  (",

                    for idir in xrange(3):

                        print "%10.6f" % f_cl_lo[iat_cl][idir],

                    print ") <cluster LOW>"

                    print "%s" % "+  (",

                    for idir in xrange(3):

                        print "%10.6f" % f_cl_hi[iat_cl][idir],

                    print ") <cluster HIGH>"

                print

            print

        # lo-sys + (hi-lo)

        for iat_sys in xrange(len(embed)):

            iat_cl = atom_map_sys_cl[iat_sys]

            if iat_cl > -1:

                f_sys_lo[iat_sys] += f_cl[iat_cl]

        # some settings for the output

        i_change = np.zeros(len(embed), int)

        if self.print_forces:

            f_sys_lo_orig = f_sys_lo.copy()

        # correct gradients

        # Reference: Eichler, Koelmel, Sauer, J. of Comput. Chem., 18(4). 1997, 463-477.

        for cell_L, iat_cl_sys, iat_sys, r, iat_link in embed.linkatoms:

            # calculate the bond distance (r_bond) at the border

            xyz = embed[iat_sys].get_position() - embed[iat_cl_sys].get_position() + cell_L

            # calculate the bond lenght and the factor f

            rbond = np.sqrt(np.dot(xyz, xyz))

            f = r / rbond

            #normalize xyz

            xyz /= rbond

            # receive the gradients for the link atom

            fL = f_cl[iat_link]

            # dot product fL, xyz

            fs = np.dot(fL, xyz)

            # apply corrections for each direction

            i_change[iat_sys] = 1

            i_change[iat_cl_sys] = 1

            for idir in xrange(3):

                # correct the atom in the system

                f_sys_lo[iat_sys][idir] = f_sys_lo[iat_sys][idir] + f*fL[idir] - f*fs*xyz[idir]

                # correct the atom in the cluster

                f_sys_lo[iat_cl_sys][idir] = f_sys_lo[iat_cl_sys][idir] + (1-f)*fL[idir] + f*fs*xyz[idir]

        if self.print_forces:

            print " TOTAL FORCE (uncorrected : corrected) for link atoms"

            for iat_sys in xrange(len(embed)):

                print "%-2s (" % embed[iat_sys].get_symbol(),

                for idir in xrange(3):

                    print "%10.6f" % f_sys_lo_orig[iat_sys][idir],

                print ") : (",

                for idir in xrange(3):

                    print "%10.6f" % f_sys_lo[iat_sys][idir],

                print ")",

                if i_change[iat_sys]:

                    print " *",

                print

            print

        return f_sys_lo