Chimie Théorique » QMX

""" This is a QM:MM embedded system for ASE

torsten.kerber@ens-lyon.fr

"""

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