started on W_l (aa9b805c) · Commits · 郑智淋 / lammps

src/steinhardt/in.bcc→examples/steinhardt/in.bcc

+0 −0

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src/steinhardt/in.fcc→examples/steinhardt/in.fcc

+0 −0

File moved.

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src/compute_orientorder_atom.cpp

+63 −38

Original line number	Diff line number	Diff line
		@@ -96,11 +96,11 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg
		if (iarg+nqlist > narg)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		qmax = 0;
		for (int iw = 0; iw < nqlist; iw++) {
		qlist[iw] = force->numeric(FLERR,arg[iarg+iw]);
		if (qlist[iw] < 0)
		for (int il = 0; il < nqlist; il++) {
		qlist[il] = force->numeric(FLERR,arg[iarg+il]);
		if (qlist[il] < 0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		if (qlist[iw] > qmax) qmax = qlist[iw];
		if (qlist[il] > qmax) qmax = qlist[il];
		}
		iarg += nqlist;
		} else if (strcmp(arg[iarg],"components") == 0) {
		@@ -111,9 +111,9 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg
		if (qlcomp <= 0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		iqlcomp = -1;
		for (int iw = 0; iw < nqlist; iw++)
		if (qlcomp == qlist[iw]) {
		iqlcomp = iw;
		for (int il = 0; il < nqlist; il++)
		if (qlcomp == qlist[il]) {
		iqlcomp = il;
		break;
		}
		if (iqlcomp < 0)
		@@ -274,8 +274,8 @@ void ComputeOrientOrderAtom::compute_peratom()
		// if not nnn neighbors, order parameter = 0;

		if ((ncount == 0) \|\| (ncount < nnn)) {
		for (int iw = 0; iw < nqlist; iw++)
		qn[iw] = 0.0;
		for (int il = 0; il < nqlist; il++)
		qn[il] = 0.0;
		continue;
		}

		@@ -403,13 +403,13 @@ void ComputeOrientOrderAtom::select3(int k, int n, double arr, int iarr, doubl
		void ComputeOrientOrderAtom::calc_boop(double **rlist,
		int ncount, double qn[],
		int qlist[], int nqlist) {
		for (int iw = 0; iw < nqlist; iw++) {
		int n = qlist[iw];
		for (int il = 0; il < nqlist; il++) {
		int l = qlist[il];

		qn[iw] = 0.0;
		for(int m = 0; m < 2*n+1; m++) {
		qnm_r[iw][m] = 0.0;
		qnm_i[iw][m] = 0.0;
		qn[il] = 0.0;
		for(int m = 0; m < 2*l+1; m++) {
		qnm_r[il][m] = 0.0;
		qnm_i[il][m] = 0.0;
		}
		}

		@@ -433,24 +433,24 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
		expphi_i *= rxymaginv;
		}

		for (int iw = 0; iw < nqlist; iw++) {
		int n = qlist[iw];
		for (int il = 0; il < nqlist; il++) {
		int l = qlist[il];

		qnm_r[iw][n] += polar_prefactor(n, 0, costheta);
		qnm_r[il][l] += polar_prefactor(l, 0, costheta);
		double expphim_r = expphi_r;
		double expphim_i = expphi_i;
		for(int m = 1; m <= +n; m++) {
		double prefactor = polar_prefactor(n, m, costheta);
		for(int m = 1; m <= +l; m++) {
		double prefactor = polar_prefactor(l, m, costheta);
		double c_r = prefactor * expphim_r;
		double c_i = prefactor * expphim_i;
		qnm_r[iw][m+n] += c_r;
		qnm_i[iw][m+n] += c_i;
		qnm_r[il][m+l] += c_r;
		qnm_i[il][m+l] += c_i;
		if(m & 1) {
		qnm_r[iw][-m+n] -= c_r;
		qnm_i[iw][-m+n] += c_i;
		qnm_r[il][-m+l] -= c_r;
		qnm_i[il][-m+l] += c_i;
		} else {
		qnm_r[iw][-m+n] += c_r;
		qnm_i[iw][-m+n] -= c_i;
		qnm_r[il][-m+l] += c_r;
		qnm_i[il][-m+l] -= c_i;
		}
		double tmp_r = expphim_rexpphi_r - expphim_iexpphi_i;
		double tmp_i = expphim_rexpphi_i + expphim_iexpphi_r;
		@@ -461,30 +461,55 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
		}
		}

		// calculate Q_l

		double fac = sqrt(MY_4PI) / ncount;
		double normfac = 0.0;
		for (int iw = 0; iw < nqlist; iw++) {
		int n = qlist[iw];
		int jcount = 0;
		for (int il = 0; il < nqlist; il++) {
		int l = qlist[il];
		double qm_sum = 0.0;
		for(int m = 0; m < 2*n+1; m++) {
		qm_sum += qnm_r[iw][m]qnm_r[iw][m] + qnm_i[iw][m]qnm_i[iw][m];
		// printf("Ylm^2 = %d %d %g\n",n,m,
		// qnm_r[iw][m]qnm_r[iw][m] + qnm_i[iw][m]qnm_i[iw][m]);
		}
		qn[iw] = fac * sqrt(qm_sum / (2*n+1));
		if (qlcompflag && iqlcomp == iw) normfac = 1.0/sqrt(qm_sum);

		}
		for(int m = 0; m < 2*l+1; m++)
		qm_sum += qnm_r[il][m]qnm_r[il][m] + qnm_i[il][m]qnm_i[il][m];

		qn[jcount++] = fac * sqrt(qm_sum / (2*l+1));
		if (qlcompflag && iqlcomp == il) normfac = 1.0/sqrt(qm_sum);

		}

		// TODO:
		// 1. Need to allocate extra memory in qn[] for this option
		// 2. Need to add keyword option
		// 3. Need to caclulate Clebsch-Gordan/Wigner 3j coefficients
		// 4. Compate to bcc values in /Users/athomps/netapp/codes/MatMiner/matminer/matminer/featurizers/boop

		// // calculate W_l

		// if (wlflag) {
		// for (int il = 0; il < nqlist; il++) {
		// int l = qlist[il];
		// double wlsum = 0.0;
		// for(int m1 = 0; m1 < 2*l+1; m1++) {
		// for(int m2 = MAX(0,l-m1); m2 < MIN(2l+1,3l-m1; m2++)) {
		// int m = m1 + m2 - l;
		// qm1qm2_r = qnm_r[il][m1]qnm_r[il][m2] - qnm_i[il][m1]qnm_i[il][m2];
		// qm1qm2_i = qnm_r[il][m1]qnm_i[il][m2] + qnm_i[il][m1]qnm_r[il][m2];
		// wlsum += (qm1qm2_rqnm_r[il][m] + qm1qm2_iqnm_i[il][m])*cg;
		// }
		// }
		// qn[jcount++] = wlsum;
		// }
		// }

		// output of the complex vector

		if (qlcompflag) {
		int j = nqlist;
		for(int m = 0; m < 2*qlcomp+1; m++) {
		qn[j++] = qnm_r[iqlcomp][m] * normfac;
		qn[j++] = qnm_i[iqlcomp][m] * normfac;
		qn[jcount++] = qnm_r[iqlcomp][m] * normfac;
		qn[jcount++] = qnm_i[iqlcomp][m] * normfac;
		}
		}

		}

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

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