atom_vec_wavepacket.cpp
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Created: Fri, Apr 11, 04:03

atom_vec_wavepacket.cpp
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	/* ----------------------------------------------------------------------
	LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
	http://lammps.sandia.gov, Sandia National Laboratories
	Steve Plimpton, sjplimp@sandia.gov

	Copyright (2003) Sandia Corporation. Under the terms of Contract
	DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
	certain rights in this software. This software is distributed under
	the GNU General Public License.

	See the README file in the top-level LAMMPS directory.
	------------------------------------------------------------------------- */

	/* ----------------------------------------------------------------------
	Contributing author: Ilya Valuev (JIHT, Moscow, Russia)
	------------------------------------------------------------------------- */

	#include <math.h>
	#include <stdlib.h>
	#include <string.h>
	#include "atom_vec_wavepacket.h"
	#include "atom.h"
	#include "comm.h"
	#include "domain.h"
	#include "modify.h"
	#include "force.h"
	#include "fix.h"
	#include "memory.h"
	#include "error.h"

	using namespace LAMMPS_NS;

	/* ---------------------------------------------------------------------- */

	AtomVecWavepacket::AtomVecWavepacket(LAMMPS *lmp) : AtomVec(lmp)
	{
	comm_x_only = comm_f_only = 0;

	mass_type = 1;
	molecular = 0;
	forceclearflag = 1;

	size_forward = 4; // coords[3]+radius[1]
	size_reverse = 10; // force[3]+erforce[1]+ervelforce[1]+vforce[3]+csforce[2]
	size_border = 10; // coords[3]+tag[1]+type[1]+mask[1]+q[1]+spin[1]+eradius[1]+etag[1]
	size_velocity = 6; // +velocities[3]+ ervel[1]+cs[2]
	size_data_atom = 11; // for input file: 1-tag 2-type 3-q 4-spin 5-eradius 6-etag 7-cs_re 8-cs_im 9-x 10-y 11-z
	size_data_vel = 5; // for input file: vx vy vz ervel <??>
	xcol_data = 9; // starting column for x data

	atom->wavepacket_flag = 1;
	atom->electron_flag = 1; // compatible with eff
	atom->q_flag = atom->spin_flag = atom->eradius_flag =
	atom->ervel_flag = atom->erforce_flag = 1;

	atom->cs_flag = atom->csforce_flag = atom->vforce_flag = atom->ervelforce_flag = atom->etag_flag = 1;
	}

	/* ----------------------------------------------------------------------
	grow atom-electron arrays
	n = 0 grows arrays by a chunk
	n > 0 allocates arrays to size n
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::grow(int n)
	{
	if (n == 0) grow_nmax();
	else nmax = n;
	atom->nmax = nmax;

	tag = memory->grow(atom->tag,nmax,"atom:tag");
	type = memory->grow(atom->type,nmax,"atom:type");
	mask = memory->grow(atom->mask,nmax,"atom:mask");
	image = memory->grow(atom->image,nmax,"atom:image");
	x = memory->grow(atom->x,nmax,3,"atom:x");
	v = memory->grow(atom->v,nmax,3,"atom:v");
	f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");

	q = memory->grow(atom->q,nmax,"atom:q");
	spin = memory->grow(atom->spin,nmax,"atom:spin");
	eradius = memory->grow(atom->eradius,nmax,"atom:eradius");
	ervel = memory->grow(atom->ervel,nmax,"atom:ervel");
	erforce = memory->grow(atom->erforce,nmax*comm->nthreads,"atom:erforce");

	cs = memory->grow(atom->cs,2*nmax,"atom:cs");
	csforce = memory->grow(atom->csforce,2*nmax,"atom:csforce");
	vforce = memory->grow(atom->vforce,3*nmax,"atom:vforce");
	ervelforce = memory->grow(atom->ervelforce,nmax,"atom:ervelforce");
	etag = memory->grow(atom->etag,nmax,"atom:etag");

	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
	}

	/* ----------------------------------------------------------------------
	reset local array ptrs
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::grow_reset()
	{
	tag = atom->tag; type = atom->type;
	mask = atom->mask; image = atom->image;
	x = atom->x; v = atom->v; f = atom->f;
	q = atom->q;
	eradius = atom->eradius; ervel = atom->ervel; erforce = atom->erforce;

	cs = atom->cs;
	csforce = atom->csforce;
	vforce = atom->vforce;
	ervelforce = atom->ervelforce;
	etag = atom->etag;
	}

	/* ----------------------------------------------------------------------
	copy atom I info to atom J
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::copy(int i, int j, int delflag)
	{
	tag[j] = tag[i];
	type[j] = type[i];
	mask[j] = mask[i];
	image[j] = image[i];
	x[j][0] = x[i][0];
	x[j][1] = x[i][1];
	x[j][2] = x[i][2];
	v[j][0] = v[i][0];
	v[j][1] = v[i][1];
	v[j][2] = v[i][2];

	q[j] = q[i];
	spin[j] = spin[i];
	eradius[j] = eradius[i];
	ervel[j] = ervel[i];

	cs[2j] = cs[2i];
	cs[2j+1] = cs[2i+1];
	etag[j] = etag[i];


	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecWavepacket::force_clear(int n, size_t nbytes)
	{
	memset(&erforce[n],0,nbytes);
	}

	/* ---------------------------------------------------------------------- */
	// this will be used as partial pack for unsplit Hartree packets (v, ervel not regarded as separate variables)

	int AtomVecWavepacket::pack_comm(int n, int list, double buf,
	int pbc_flag, int *pbc)
	{
	int i,j,m;
	double dx,dy,dz;

	m = 0;
	if (pbc_flag == 0) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0];
	buf[m++] = x[j][1];
	buf[m++] = x[j][2];
	buf[m++] = eradius[j];
	}
	} else {
	if (domain->triclinic == 0) {
	dx = pbc[0]*domain->xprd;
	dy = pbc[1]*domain->yprd;
	dz = pbc[2]*domain->zprd;
	} else {
	dx = pbc[0]domain->xprd + pbc[5]domain->xy + pbc[4]*domain->xz;
	dy = pbc[1]domain->yprd + pbc[3]domain->yz;
	dz = pbc[2]*domain->zprd;
	}
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = eradius[j];
	}
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */
	// this is a complete pack of all 'position' variables of AWPMD

	int AtomVecWavepacket::pack_comm_vel(int n, int list, double buf,
	int pbc_flag, int *pbc)
	{
	int i,j,m;
	double dx,dy,dz,dvx,dvy,dvz;

	m = 0;
	if (pbc_flag == 0) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0];
	buf[m++] = x[j][1];
	buf[m++] = x[j][2];
	buf[m++] = eradius[j];
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];

	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	} else {
	if (domain->triclinic == 0) {
	dx = pbc[0]*domain->xprd;
	dy = pbc[1]*domain->yprd;
	dz = pbc[2]*domain->zprd;
	} else {
	dx = pbc[0]domain->xprd + pbc[5]domain->xy + pbc[4]*domain->xz;
	dy = pbc[1]domain->yprd + pbc[3]domain->yz;
	dz = pbc[2]*domain->zprd;
	}
	if (!deform_vremap) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = eradius[j];
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];

	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	} else {
	dvx = pbc[0]h_rate[0] + pbc[5]h_rate[5] + pbc[4]*h_rate[4];
	dvy = pbc[1]h_rate[1] + pbc[3]h_rate[3];
	dvz = pbc[2]*h_rate[2];
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = eradius[j];
	if (mask[i] & deform_groupbit) {
	buf[m++] = v[j][0] + dvx;
	buf[m++] = v[j][1] + dvy;
	buf[m++] = v[j][2] + dvz;
	} else {
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	}
	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	}
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_comm_hybrid(int n, int list, double buf)
	{
	int i,j,m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = eradius[j];
	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecWavepacket::unpack_comm(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	x[i][0] = buf[m++];
	x[i][1] = buf[m++];
	x[i][2] = buf[m++];
	eradius[i] = buf[m++];
	}
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecWavepacket::unpack_comm_vel(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	x[i][0] = buf[m++];
	x[i][1] = buf[m++];
	x[i][2] = buf[m++];
	eradius[i] = buf[m++];
	v[i][0] = buf[m++];
	v[i][1] = buf[m++];
	v[i][2] = buf[m++];

	ervel[i] = buf[m++];
	cs[2*i] = buf[m++];
	cs[2*i+1] = buf[m++];
	}
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::unpack_comm_hybrid(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++){
	eradius[i] = buf[m++];
	ervel[i] = buf[m++];
	cs[2*i] = buf[m++];
	cs[2*i+1] = buf[m++];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_reverse(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) { //10
	buf[m++] = f[i][0];
	buf[m++] = f[i][1];
	buf[m++] = f[i][2];
	buf[m++] = erforce[i];

	buf[m++] = ervelforce[i];
	buf[m++] = vforce[3*i];
	buf[m++] = vforce[3*i+1];
	buf[m++] = vforce[3*i+2];
	buf[m++] = csforce[2*i];
	buf[m++] = csforce[2*i+1];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_reverse_hybrid(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++){
	buf[m++] = erforce[i];

	buf[m++] = ervelforce[i];
	buf[m++] = vforce[3*i];
	buf[m++] = vforce[3*i+1];
	buf[m++] = vforce[3*i+2];
	buf[m++] = csforce[2*i];
	buf[m++] = csforce[2*i+1];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecWavepacket::unpack_reverse(int n, int list, double buf)
	{
	int i,j,m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	f[j][0] += buf[m++];
	f[j][1] += buf[m++];
	f[j][2] += buf[m++];
	erforce[j] += buf[m++];

	ervelforce[j] += buf[m++];
	vforce[3*j] += buf[m++];
	vforce[3*j+1] += buf[m++];
	vforce[3*j+2] += buf[m++];
	csforce[2*j] += buf[m++];
	csforce[2*j+1] += buf[m++];
	}
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::unpack_reverse_hybrid(int n, int list, double buf)
	{
	int i,j,m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	erforce[j] += buf[m++];

	ervelforce[j] += buf[m++];
	vforce[3*j] += buf[m++];
	vforce[3*j+1] += buf[m++];
	vforce[3*j+2] += buf[m++];
	csforce[2*j] += buf[m++];
	csforce[2*j+1] += buf[m++];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */
	// will be used for Hartree unsplit version (the etag is added however)
	int AtomVecWavepacket::pack_border(int n, int list, double buf,
	int pbc_flag, int *pbc)
	{
	int i,j,m;
	double dx,dy,dz;

	m = 0;
	if (pbc_flag == 0) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0];
	buf[m++] = x[j][1];
	buf[m++] = x[j][2];
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = q[j];
	buf[m++] = ubuf(spin[j]).d;
	buf[m++] = eradius[j];
	buf[m++] = ubuf(etag[j]).d;
	}
	} else {
	if (domain->triclinic == 0) {
	dx = pbc[0]*domain->xprd;
	dy = pbc[1]*domain->yprd;
	dz = pbc[2]*domain->zprd;
	} else {
	dx = pbc[0];
	dy = pbc[1];
	dz = pbc[2];
	}
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = q[j];
	buf[m++] = ubuf(spin[j]).d;
	buf[m++] = eradius[j];
	buf[m++] = ubuf(etag[j]).d;
	}
	}

	if (atom->nextra_border)
	for (int iextra = 0; iextra < atom->nextra_border; iextra++)
	m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);

	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_border_vel(int n, int list, double buf,
	int pbc_flag, int *pbc)
	{
	int i,j,m;
	double dx,dy,dz,dvx,dvy,dvz;

	m = 0;
	if (pbc_flag == 0) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0];
	buf[m++] = x[j][1];
	buf[m++] = x[j][2];
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = q[j];
	buf[m++] = ubuf(spin[j]).d;
	buf[m++] = eradius[j];
	buf[m++] = ubuf(etag[j]).d;

	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];

	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	} else {
	if (domain->triclinic == 0) {
	dx = pbc[0]*domain->xprd;
	dy = pbc[1]*domain->yprd;
	dz = pbc[2]*domain->zprd;
	} else {
	dx = pbc[0];
	dy = pbc[1];
	dz = pbc[2];
	}
	if (domain->triclinic == 0) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = q[j];
	buf[m++] = ubuf(spin[j]).d;
	buf[m++] = eradius[j];
	buf[m++] = ubuf(etag[j]).d;

	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];


	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	} else {
	dvx = pbc[0]h_rate[0] + pbc[5]h_rate[5] + pbc[4]*h_rate[4];
	dvy = pbc[1]h_rate[1] + pbc[3]h_rate[3];
	dvz = pbc[2]*h_rate[2];
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = q[j];
	buf[m++] = ubuf(spin[j]).d;
	buf[m++] = eradius[j];
	buf[m++] = ubuf(etag[j]).d;

	if (mask[i] & deform_groupbit) {
	buf[m++] = v[j][0] + dvx;
	buf[m++] = v[j][1] + dvy;
	buf[m++] = v[j][2] + dvz;
	} else {
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	}

	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	}
	}

	if (atom->nextra_border)
	for (int iextra = 0; iextra < atom->nextra_border; iextra++)
	m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);

	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_border_hybrid(int n, int list, double buf)
	{
	int i,j,m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = q[j];
	buf[m++] = ubuf(spin[j]).d;
	buf[m++] = eradius[j];

	buf[m++] = ubuf(etag[j]).d;
	buf[m++] = ervel[j];
	buf[m++] = cs[2*j];
	buf[m++] = cs[2*j+1];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecWavepacket::unpack_border(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	if (i == nmax) grow(0);
	x[i][0] = buf[m++];
	x[i][1] = buf[m++];
	x[i][2] = buf[m++];
	tag[i] = (tagint) ubuf(buf[m++]).i;
	type[i] = (int) ubuf(buf[m++]).i;
	mask[i] = (int) ubuf(buf[m++]).i;
	q[i] = buf[m++];
	spin[i] = (int) ubuf(buf[m++]).i;
	eradius[i] = buf[m++];
	etag[i] = (int) ubuf(buf[m++]).i;
	}

	if (atom->nextra_border)
	for (int iextra = 0; iextra < atom->nextra_border; iextra++)
	m += modify->fix[atom->extra_border[iextra]]->
	unpack_border(n,first,&buf[m]);
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecWavepacket::unpack_border_vel(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	if (i == nmax) grow(0);
	x[i][0] = buf[m++];
	x[i][1] = buf[m++];
	x[i][2] = buf[m++];
	tag[i] = (tagint) ubuf(buf[m++]).i;
	type[i] = (int) ubuf(buf[m++]).i;
	mask[i] = (int) ubuf(buf[m++]).i;
	q[i] = buf[m++];
	spin[i] = (int) ubuf(buf[m++]).i;
	eradius[i] = buf[m++];
	etag[i] = (int) ubuf(buf[m++]).i;
	v[i][0] = buf[m++];
	v[i][1] = buf[m++];
	v[i][2] = buf[m++];
	ervel[i] = buf[m++];
	cs[2*i] = buf[m++];
	cs[2*i+1] = buf[m++];
	}

	if (atom->nextra_border)
	for (int iextra = 0; iextra < atom->nextra_border; iextra++)
	m += modify->fix[atom->extra_border[iextra]]->
	unpack_border(n,first,&buf[m]);
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::unpack_border_hybrid(int n, int first, double *buf)
	{
	int i,m,last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	q[i] = buf[m++];
	spin[i] = (int) ubuf(buf[m++]).i;
	eradius[i] = buf[m++];
	etag[i] = (int) ubuf(buf[m++]).i;
	ervel[i] = buf[m++];
	cs[2*i] = buf[m++];
	cs[2*i+1] = buf[m++];
	}
	return m;
	}

	/* ----------------------------------------------------------------------
	pack data for atom I for sending to another proc
	xyz must be 1st 3 values, so comm::exchange() can test on them
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_exchange(int i, double *buf)
	{
	int m = 1;
	buf[m++] = x[i][0];
	buf[m++] = x[i][1];
	buf[m++] = x[i][2];
	buf[m++] = v[i][0];
	buf[m++] = v[i][1];
	buf[m++] = v[i][2];
	buf[m++] = ubuf(tag[i]).d;
	buf[m++] = ubuf(type[i]).d;
	buf[m++] = ubuf(mask[i]).d;
	buf[m++] = ubuf(image[i]).d;

	buf[m++] = q[i];
	buf[m++] = ubuf(spin[i]).d;
	buf[m++] = eradius[i];
	buf[m++] = ervel[i];

	buf[m++] = ubuf(etag[i]).d;
	buf[m++] = cs[2*i];
	buf[m++] = cs[2*i+1];

	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);

	buf[0] = m;
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecWavepacket::unpack_exchange(double *buf)
	{
	int nlocal = atom->nlocal;
	if (nlocal == nmax) grow(0);

	int m = 1;
	x[nlocal][0] = buf[m++];
	x[nlocal][1] = buf[m++];
	x[nlocal][2] = buf[m++];
	v[nlocal][0] = buf[m++];
	v[nlocal][1] = buf[m++];
	v[nlocal][2] = buf[m++];
	tag[nlocal] = (tagint) ubuf(buf[m++]).i;
	type[nlocal] = (int) ubuf(buf[m++]).i;
	mask[nlocal] = (int) ubuf(buf[m++]).i;
	image[nlocal] = (imageint) ubuf(buf[m++]).i;

	q[nlocal] = buf[m++];
	spin[nlocal] = (int) ubuf(buf[m++]).i;
	eradius[nlocal] = buf[m++];
	ervel[nlocal] = buf[m++];

	etag[nlocal] = (int) ubuf(buf[m++]).i;
	cs[2*nlocal] = buf[m++];
	cs[2*nlocal+1] = buf[m++];

	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	m += modify->fix[atom->extra_grow[iextra]]->
	unpack_exchange(nlocal,&buf[m]);

	atom->nlocal++;
	return m;
	}

	/* ----------------------------------------------------------------------
	size of restart data for all atoms owned by this proc
	include extra data stored by fixes
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::size_restart()
	{
	int i;

	int nlocal = atom->nlocal;
	int n = 18 * nlocal; // Associated with pack_restart

	if (atom->nextra_restart)
	for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
	for (i = 0; i < nlocal; i++)
	n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);

	return n;
	}

	/* ----------------------------------------------------------------------
	pack atom I's data for restart file including extra quantities
	xyz must be 1st 3 values, so that read_restart can test on them
	molecular types may be negative, but write as positive
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_restart(int i, double *buf)
	{
	int m = 1;
	buf[m++] = x[i][0];
	buf[m++] = x[i][1];
	buf[m++] = x[i][2];
	buf[m++] = ubuf(tag[i]).d;
	buf[m++] = ubuf(type[i]).d;
	buf[m++] = ubuf(mask[i]).d;
	buf[m++] = ubuf(image[i]).d;
	buf[m++] = v[i][0];
	buf[m++] = v[i][1];
	buf[m++] = v[i][2];

	buf[m++] = q[i];
	buf[m++] = ubuf(spin[i]).d;
	buf[m++] = eradius[i];
	buf[m++] = ervel[i];

	buf[m++] = ubuf(etag[i]).d;
	buf[m++] = cs[2*i];
	buf[m++] = cs[2*i+1];

	if (atom->nextra_restart)
	for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
	m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);

	buf[0] = m;
	return m;
	}

	/* ----------------------------------------------------------------------
	unpack data for one atom from restart file including extra quantities
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::unpack_restart(double *buf)
	{
	int nlocal = atom->nlocal;
	if (nlocal == nmax) {
	grow(0);
	if (atom->nextra_store)
	memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
	}

	int m = 1;
	x[nlocal][0] = buf[m++];
	x[nlocal][1] = buf[m++];
	x[nlocal][2] = buf[m++];
	tag[nlocal] = (tagint) ubuf(buf[m++]).i;
	type[nlocal] = (int) ubuf(buf[m++]).i;
	mask[nlocal] = (int) ubuf(buf[m++]).i;
	image[nlocal] = (imageint) ubuf(buf[m++]).i;
	v[nlocal][0] = buf[m++];
	v[nlocal][1] = buf[m++];
	v[nlocal][2] = buf[m++];

	q[nlocal] = buf[m++];
	spin[nlocal] = (int) ubuf(buf[m++]).i;
	eradius[nlocal] = buf[m++];
	ervel[nlocal] = buf[m++];

	etag[nlocal] = (int) ubuf(buf[m++]).i;
	cs[2*nlocal] = buf[m++];
	cs[2*nlocal+1] = buf[m++];

	double **extra = atom->extra;
	if (atom->nextra_store) {
	int size = static_cast<int> (buf[0]) - m;
	for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
	}

	atom->nlocal++;
	return m;
	}

	/* ----------------------------------------------------------------------
	create one atom of itype at coord
	set other values to defaults
	AWPMD: creates a proton
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::create_atom(int itype, double *coord)
	{
	int nlocal = atom->nlocal;
	if (nlocal == nmax) grow(0);

	tag[nlocal] = 0;
	type[nlocal] = itype;
	x[nlocal][0] = coord[0];
	x[nlocal][1] = coord[1];
	x[nlocal][2] = coord[2];
	mask[nlocal] = 1;
	image[nlocal] = ((imageint) IMGMAX << IMG2BITS) \|
	((imageint) IMGMAX << IMGBITS) \| IMGMAX;
	v[nlocal][0] = 0.0;
	v[nlocal][1] = 0.0;
	v[nlocal][2] = 0.0;

	q[nlocal] = 1.;
	spin[nlocal] = 0;
	eradius[nlocal] = 0.0;
	ervel[nlocal] = 0.0;

	etag[nlocal] = 0;
	cs[2*nlocal] = 0.;
	cs[2*nlocal+1] = 0.;

	atom->nlocal++;
	}

	/* ----------------------------------------------------------------------
	unpack one line from Atoms section of data file
	initialize other atom quantities
	AWPMD: 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp,
	char **values)
	{
	int nlocal = atom->nlocal;

	if (nlocal == nmax) grow(0);

	tag[nlocal] = ATOTAGINT(values[0]);
	type[nlocal] = atoi(values[1]);
	if (type[nlocal] <= 0 \|\| type[nlocal] > atom->ntypes)
	error->one(FLERR,"Invalid atom type in Atoms section of data file");

	q[nlocal] = atof(values[2]);
	spin[nlocal] = atoi(values[3]);
	eradius[nlocal] = atof(values[4]);
	if (eradius[nlocal] < 0.0)
	error->one(FLERR,"Invalid eradius in Atoms section of data file");

	etag[nlocal] = atoi(values[5]);
	cs[2*nlocal] = atoi(values[6]);
	cs[2*nlocal+1] = atof(values[7]);

	x[nlocal][0] = coord[0];
	x[nlocal][1] = coord[1];
	x[nlocal][2] = coord[2];

	image[nlocal] = imagetmp;

	mask[nlocal] = 1;
	v[nlocal][0] = 0.0;
	v[nlocal][1] = 0.0;
	v[nlocal][2] = 0.0;
	ervel[nlocal] = 0.0;

	atom->nlocal++;
	}

	/* ----------------------------------------------------------------------
	unpack hybrid quantities from one line in Atoms section of data file
	initialize other atom quantities for this sub-style
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values)
	{
	q[nlocal] = atof(values[0]);
	spin[nlocal] = atoi(values[1]);
	eradius[nlocal] = atof(values[2]);
	if (eradius[nlocal] < 0.0)
	error->one(FLERR,"Invalid eradius in Atoms section of data file");

	etag[nlocal] = atoi(values[3]);
	cs[2*nlocal] = atoi(values[4]);
	cs[2*nlocal+1] = atof(values[5]);

	v[nlocal][0] = 0.0;
	v[nlocal][1] = 0.0;
	v[nlocal][2] = 0.0;
	ervel[nlocal] = 0.0;

	return 3;
	}

	/* ----------------------------------------------------------------------
	unpack one line from Velocities section of data file
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::data_vel(int m, char **values)
	{
	v[m][0] = atof(values[0]);
	v[m][1] = atof(values[1]);
	v[m][2] = atof(values[2]);
	ervel[m] = atof(values[3]);
	}

	/* ----------------------------------------------------------------------
	unpack hybrid quantities from one line in Velocities section of data file
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::data_vel_hybrid(int m, char **values)
	{
	ervel[m] = atof(values[0]);
	return 1;
	}

	/* ----------------------------------------------------------------------
	pack atom info for data file including 3 image flags
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::pack_data(double **buf)
	{
	int nlocal = atom->nlocal;
	for (int i = 0; i < nlocal; i++) {
	buf[i][0] = ubuf(tag[i]).d;
	buf[i][1] = ubuf(type[i]).d;
	buf[i][2] = q[i];
	buf[i][3] = ubuf(spin[i]).d;
	buf[i][4] = eradius[i];
	buf[i][5] = ubuf(etag[i]).d;
	buf[i][6] = cs[2*i];
	buf[i][7] = cs[2*i+1];
	buf[i][8] = x[i][0];
	buf[i][9] = x[i][1];
	buf[i][10] = x[i][2];
	buf[i][11] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
	buf[i][12] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
	buf[i][13] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
	}
	}

	/* ----------------------------------------------------------------------
	pack hybrid atom info for data file
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_data_hybrid(int i, double *buf)
	{
	buf[0] = q[i];
	buf[1] = ubuf(spin[i]).d;
	buf[2] = eradius[i];
	buf[3] = ubuf(etag[i]).d;
	buf[4] = cs[2*i];
	buf[5] = cs[2*i+1];
	return 6;
	}

	/* ----------------------------------------------------------------------
	write atom info to data file including 3 image flags
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::write_data(FILE fp, int n, double *buf)
	{
	for (int i = 0; i < n; i++)
	fprintf(fp,TAGINT_FORMAT
	" %d %-1.16e %d %-1.16e %d %-1.16e %-1.16e %-1.16e "
	"%-1.16e %-1.16e %d %d %d\n",
	(tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
	buf[i][2],(int) ubuf(buf[i][3]).i,buf[i][4],
	(int) ubuf(buf[i][5]).i,buf[i][6],buf[i][8],
	buf[i][8],buf[i][9],buf[i][10],
	(int) ubuf(buf[i][11]).i,(int) ubuf(buf[i][12]).i,
	(int) ubuf(buf[i][13]).i);
	}

	/* ----------------------------------------------------------------------
	write hybrid atom info to data file
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::write_data_hybrid(FILE fp, double buf)
	{
	fprintf(fp," %-1.16e %d %-1.16e %d %-1.16e %-1.16e",
	buf[0],(int) ubuf(buf[1]).i,buf[2],(int) ubuf(buf[3]).i,
	buf[4],buf[5]);
	return 6;
	}

	/* ----------------------------------------------------------------------
	pack velocity info for data file
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::pack_vel(double **buf)
	{
	int nlocal = atom->nlocal;
	for (int i = 0; i < nlocal; i++) {
	buf[i][0] = ubuf(tag[i]).d;
	buf[i][1] = v[i][0];
	buf[i][2] = v[i][1];
	buf[i][3] = v[i][2];
	buf[i][4] = ervel[i];
	}
	}

	/* ----------------------------------------------------------------------
	pack hybrid velocity info for data file
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::pack_vel_hybrid(int i, double *buf)
	{
	buf[0] = ervel[i];
	return 1;
	}

	/* ----------------------------------------------------------------------
	write velocity info to data file
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::write_vel(FILE fp, int n, double *buf)
	{
	for (int i = 0; i < n; i++)
	fprintf(fp,TAGINT_FORMAT " %-1.16e %-1.16e %-1.16e %-1.16e\n",
	(tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
	}

	/* ----------------------------------------------------------------------
	write hybrid velocity info to data file
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::write_vel_hybrid(FILE fp, double buf)
	{
	fprintf(fp," %-1.16e",buf[0]);
	return 1;
	}

	/* ----------------------------------------------------------------------
	assign an index to named atom property and return index
	return -1 if name is unknown to this atom style
	------------------------------------------------------------------------- */

	int AtomVecWavepacket::property_atom(char *name)
	{
	if (strcmp(name,"spin") == 0) return 0;
	if (strcmp(name,"eradius") == 0) return 1;
	if (strcmp(name,"ervel") == 0) return 2;
	if (strcmp(name,"erforce") == 0) return 3;
	return -1;
	}

	/* ----------------------------------------------------------------------
	pack per-atom data into buf for ComputePropertyAtom
	index maps to data specific to this atom style
	------------------------------------------------------------------------- */

	void AtomVecWavepacket::pack_property_atom(int index, double *buf,
	int nvalues, int groupbit)
	{
	int *mask = atom->mask;
	int nlocal = atom->nlocal;
	int n = 0;

	if (index == 0) {
	for (int i = 0; i < nlocal; i++) {
	if (mask[i] & groupbit) buf[n] = spin[i];
	else buf[n] = 0.0;
	n += nvalues;
	}
	} else if (index == 1) {
	for (int i = 0; i < nlocal; i++) {
	if (mask[i] & groupbit) buf[n] = eradius[i];
	else buf[n] = 0.0;
	n += nvalues;
	}
	} else if (index == 2) {
	for (int i = 0; i < nlocal; i++) {
	if (mask[i] & groupbit) buf[n] = ervel[i];
	else buf[n] = 0.0;
	n += nvalues;
	}
	} else if (index == 3) {
	for (int i = 0; i < nlocal; i++) {
	if (mask[i] & groupbit) buf[n] = erforce[i];
	else buf[n] = 0.0;
	n += nvalues;
	}
	}
	}

	/* ----------------------------------------------------------------------
	return # of bytes of allocated memory
	------------------------------------------------------------------------- */

	bigint AtomVecWavepacket::memory_usage()
	{
	bigint bytes = 0;

	if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
	if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
	if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
	if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
	if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
	if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
	if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);

	if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
	if (atom->memcheck("spin")) bytes += memory->usage(spin,nmax);
	if (atom->memcheck("eradius")) bytes += memory->usage(eradius,nmax);
	if (atom->memcheck("ervel")) bytes += memory->usage(ervel,nmax);
	if (atom->memcheck("erforce"))
	bytes += memory->usage(erforce,nmax*comm->nthreads);

	if (atom->memcheck("ervelforce")) bytes += memory->usage(ervelforce,nmax);
	if (atom->memcheck("cs")) bytes += memory->usage(cs,2*nmax);
	if (atom->memcheck("csforce")) bytes += memory->usage(csforce,2*nmax);
	if (atom->memcheck("vforce")) bytes += memory->usage(vforce,3*nmax);
	if (atom->memcheck("etag")) bytes += memory->usage(etag,nmax);

	return bytes;
	}

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