//////////////////////////////////////////////////////////////////////////////// // // Copyright (c) 2008 The Regents of the University of California // // This file is part of Qbox // // Qbox is distributed under the terms of the GNU General Public License // as published by the Free Software Foundation, either version 2 of // the License, or (at your option) any later version. // See the file COPYING in the root directory of this distribution // or . // //////////////////////////////////////////////////////////////////////////////// // // testUnitCell.C // //////////////////////////////////////////////////////////////////////////////// // \$Id: testUnitCell.C,v 1.5 2008-09-08 15:56:20 fgygi Exp \$ #include "UnitCell.h" #include #include #include using namespace std; int main() { UnitCell cell; cout << " orthorhombic cell: " << endl; cell.set(D3vector(4.,0.,0.),D3vector(0.,5.,0.),D3vector(0.,0.,7.)); cout << cell << endl; D3vector v; const int n = 100000; const double d = 10.0; int count; count = 0; for ( int i = 0; i < n; i++ ) { // generate a random vector in a box of size d x d x d double x0 = drand48() - 0.5; double x1 = drand48() - 0.5; double x2 = drand48() - 0.5; v = d * D3vector(x0,x1,x2); if ( cell.in_ws(v) ) count++; cell.fold_in_ws(v); if ( !cell.in_ws(v) ) cout << v << endl; } cout << " volume ratio: " << cell.volume() / (d*d*d) << " computed: " << count/((double) n) << endl << endl;; cout << " FCC cell: " << endl; cell.set(D3vector(4,4,0),D3vector(0,4,4),D3vector(4,0,4)); cout << cell << endl; count = 0; for ( int i = 0; i < n; i++ ) { // generate a random vector in a box of size d x d x d double x0 = drand48() - 0.5; double x1 = drand48() - 0.5; double x2 = drand48() - 0.5; v = d * D3vector(x0,x1,x2); if ( cell.in_ws(v) ) count++; cell.fold_in_ws(v); if ( !cell.in_ws(v) ) cout << v << endl; } cout << " volume ratio: " << cell.volume() / (d*d*d) << " computed: " << count/((double) n) << endl << endl;; cout << " BCC cell: " << endl; cell.set(D3vector(4,4,-4),D3vector(-4, 4,4),D3vector(4,-4,4)); cout << cell << endl; count = 0; for ( int i = 0; i < n; i++ ) { // generate a random vector in a box of size d x d x d double x0 = drand48() - 0.5; double x1 = drand48() - 0.5; double x2 = drand48() - 0.5; v = d * D3vector(x0,x1,x2); if ( cell.in_ws(v) ) count++; cell.fold_in_ws(v); if ( !cell.in_ws(v) ) cout << v << endl; } cout << " volume ratio: " << cell.volume() / (d*d*d) << " computed: " << count/((double) n) << endl << endl;; cout << " Monoclinic cell: " << endl; cell.set(D3vector(4,0,0.1),D3vector(0.2, 4,0),D3vector(0.1,0.3,4)); cout << cell << endl; // Check matrix multiplication function double ztest; cell.matmult3x3(cell.amat(),cell.amat_inv(),ztest); for ( int i = 0; i < 9; i++ ) cout << " ztest[" << i << "]=" << ztest[i] << endl; count = 0; for ( int i = 0; i < n; i++ ) { // generate a random vector in a box of size d x d x d double x0 = drand48() - 0.5; double x1 = drand48() - 0.5; double x2 = drand48() - 0.5; v = d * D3vector(x0,x1,x2); if ( cell.in_ws(v) ) count++; cell.fold_in_ws(v); if ( !cell.in_ws(v) ) cout << v << endl; } cout << " volume ratio: " << cell.volume() / (d*d*d) << " computed: " << count/((double) n) << endl << endl; // test UnitCell::included_in function UnitCell rcell; rcell.set(D3vector(4,4,0),D3vector(0,4,4),D3vector(4,0,4)); cell.set(D3vector(4,5,0),D3vector(0,4,4),D3vector(4,0,4)); cout << " rcell: " << rcell << endl; cout << " cell: " << cell << endl; cout << " cell is"; if ( !rcell.encloses(cell) ) cout << " not"; cout << " included in rcell" << endl; rcell.set(D3vector(4,4,0),D3vector(0,4,4),D3vector(4,0,4)); cout << " rcell: " << rcell << endl; cell.set(D3vector(3.8,3.8,0),D3vector(0,3.8,3.8),D3vector(3.8,0,3.8)); cout << " cell: " << cell << endl; cout << " cell is"; if ( !rcell.encloses(cell) ) cout << " not"; cout << " included in rcell" << endl; }