TEST(xcint, energy_spherical)
{
int ierr;
double dot;
int num_centers = 2;
double *center_coordinates = NULL;
center_coordinates = new double[3*num_centers];
center_coordinates[0] = 1.7;
center_coordinates[1] = 0.0;
center_coordinates[2] = 0.0;
center_coordinates[3] = 0.0;
center_coordinates[4] = 0.0;
center_coordinates[5] = 0.0;
double x_coordinates_bohr[2];
x_coordinates_bohr[0] = 1.7;
x_coordinates_bohr[1] = 0.0;
double y_coordinates_bohr[2];
y_coordinates_bohr[0] = 0.0;
y_coordinates_bohr[1] = 0.0;
double z_coordinates_bohr[2];
z_coordinates_bohr[0] = 0.0;
z_coordinates_bohr[1] = 0.0;
int *proton_charges = NULL;
proton_charges = new int[num_centers];
proton_charges[0] = 9;
proton_charges[1] = 1;
int num_shells = 9;
int *shell_centers = NULL;
shell_centers = new int[num_shells];
int *shell_l_quantum_numbers = NULL;
shell_l_quantum_numbers = new int[num_shells];
int *shell_num_primitives = NULL;
shell_num_primitives = new int[num_shells];
shell_centers[0] = 1;
shell_l_quantum_numbers[0] = 0;
shell_num_primitives[0] = 9;
shell_centers[1] = 1;
shell_l_quantum_numbers[1] = 0;
shell_num_primitives[1] = 9;
shell_centers[2] = 1;
shell_l_quantum_numbers[2] = 0;
shell_num_primitives[2] = 1;
shell_centers[3] = 1;
shell_l_quantum_numbers[3] = 1;
shell_num_primitives[3] = 4;
shell_centers[4] = 1;
shell_l_quantum_numbers[4] = 1;
shell_num_primitives[4] = 1;
shell_centers[5] = 1;
shell_l_quantum_numbers[5] = 2;
shell_num_primitives[5] = 1;
shell_centers[6] = 2;
shell_l_quantum_numbers[6] = 0;
shell_num_primitives[6] = 4;
shell_centers[7] = 2;
shell_l_quantum_numbers[7] = 0;
shell_num_primitives[7] = 1;
shell_centers[8] = 2;
shell_l_quantum_numbers[8] = 1;
shell_num_primitives[8] = 1;
int num_exponents = 0;
for (int i = 0; i < num_shells; i++)
{
num_exponents += shell_num_primitives[i];
}
// FH molecule in cc-pVDZ basis
double *primitive_exponents = NULL;
primitive_exponents = new double[num_exponents];
double *contraction_coefficients = NULL;
contraction_coefficients = new double[num_exponents];
primitive_exponents[0] = 1.471000000000e+04;
contraction_coefficients[0] = 6.863650000000e-01;
primitive_exponents[1] = 2.207000000000e+03;
contraction_coefficients[1] = 1.274350000000e+00;
primitive_exponents[2] = 5.028000000000e+02;
contraction_coefficients[2] = 2.139130000000e+00;
primitive_exponents[3] = 1.426000000000e+02;
contraction_coefficients[3] = 3.130550000000e+00;
primitive_exponents[4] = 4.647000000000e+01;
contraction_coefficients[4] = 3.638230000000e+00;
primitive_exponents[5] = 1.670000000000e+01;
contraction_coefficients[5] = 2.641480000000e+00;
primitive_exponents[6] = 6.356000000000e+00;
contraction_coefficients[6] = 7.553570000000e-01;
primitive_exponents[7] = 1.316000000000e+00;
contraction_coefficients[7] = 1.342700000000e-02;
primitive_exponents[8] = 3.897000000000e-01;
contraction_coefficients[8] = -8.197600000000e-04;
primitive_exponents[9] = 1.471000000000e+04;
contraction_coefficients[9] = -1.570740000000e-01;
primitive_exponents[10] = 2.207000000000e+03;
contraction_coefficients[10] = -3.001720000000e-01;
primitive_exponents[11] = 5.028000000000e+02;
contraction_coefficients[11] = -4.915140000000e-01;
primitive_exponents[12] = 1.426000000000e+02;
contraction_coefficients[12] = -7.849910000000e-01;
primitive_exponents[13] = 4.647000000000e+01;
contraction_coefficients[13] = -9.347560000000e-01;
primitive_exponents[14] = 1.670000000000e+01;
contraction_coefficients[14] = -1.005480000000e+00;
primitive_exponents[15] = 6.356000000000e+00;
contraction_coefficients[15] = -3.204660000000e-01;
primitive_exponents[16] = 1.316000000000e+00;
contraction_coefficients[16] = 4.928530000000e-01;
primitive_exponents[17] = 3.897000000000e-01;
contraction_coefficients[17] = 1.999410000000e-01;
primitive_exponents[18] = 3.897000000000e-01;
contraction_coefficients[18] = 3.515260000000e-01;
primitive_exponents[19] = 2.267000000000e+01;
contraction_coefficients[19] = 3.164380000000e+00;
primitive_exponents[20] = 4.977000000000e+00;
contraction_coefficients[20] = 2.497710000000e+00;
primitive_exponents[21] = 1.347000000000e+00;
contraction_coefficients[21] = 1.051860000000e+00;
primitive_exponents[22] = 3.471000000000e-01;
contraction_coefficients[22] = 1.739750000000e-01;
primitive_exponents[23] = 3.471000000000e-01;
contraction_coefficients[23] = 3.797590000000e-01;
primitive_exponents[24] = 1.640000000000e+00;
contraction_coefficients[24] = 6.775590000000e+00;
primitive_exponents[25] = 1.301000000000e+01;
contraction_coefficients[25] = 9.610660000000e-02;
primitive_exponents[26] = 1.962000000000e+00;
contraction_coefficients[26] = 1.630200000000e-01;
primitive_exponents[27] = 4.446000000000e-01;
contraction_coefficients[27] = 1.855450000000e-01;
primitive_exponents[28] = 1.220000000000e-01;
contraction_coefficients[28] = 7.374380000000e-02;
primitive_exponents[29] = 1.220000000000e-01;
contraction_coefficients[29] = 1.471230000000e-01;
primitive_exponents[30] = 7.270000000000e-01;
contraction_coefficients[30] = 9.568810000000e-01;
double alpha_max[2];
alpha_max[0] = 14710.0;
alpha_max[1] = 13.01;
double alpha_min[2][3];
alpha_min[0][0] = 0.3897;
alpha_min[0][1] = 0.3471;
alpha_min[0][2] = 1.64;
alpha_min[1][0] = 0.122;
alpha_min[1][1] = 0.727;
alpha_min[1][2] = 0.0; // not used
// generate grid
double radial_precision = 1.0e-12;
int min_num_angular_points = 86;
int max_num_angular_points = 302;
int max_l_quantum_numbers[2];
max_l_quantum_numbers[0] = 2;
max_l_quantum_numbers[1] = 1;
int num_points = 31424; // cheat to avoid reading twice
double *grid_x_bohr = new double[num_points];
double *grid_y_bohr = new double[num_points];
double *grid_z_bohr = new double[num_points];
double *grid_w = new double[num_points];
num_points = 0;
for (int center_index = 0; center_index < num_centers; center_index++)
{
context_t *context =
numgrid_new_atom_grid(radial_precision,
min_num_angular_points,
max_num_angular_points,
proton_charges[center_index],
alpha_max[center_index],
max_l_quantum_numbers[center_index],
alpha_min[center_index]);
int num_points_center = numgrid_get_num_grid_points(context);
double *atom_grid_x_bohr = new double[num_points_center];
double *atom_grid_y_bohr = new double[num_points_center];
double *atom_grid_z_bohr = new double[num_points_center];
double *atom_grid_w = new double[num_points_center];
numgrid_get_grid(context,
num_centers,
center_index,
x_coordinates_bohr,
y_coordinates_bohr,
z_coordinates_bohr,
proton_charges,
atom_grid_x_bohr,
atom_grid_y_bohr,
atom_grid_z_bohr,
atom_grid_w);
for (int i = 0; i < num_points_center; i++)
{
grid_x_bohr[num_points + i] = atom_grid_x_bohr[i];
grid_y_bohr[num_points + i] = atom_grid_y_bohr[i];
grid_z_bohr[num_points + i] = atom_grid_z_bohr[i];
grid_w[num_points + i] = atom_grid_w[i];
}
num_points += num_points_center;
delete[] atom_grid_x_bohr;
delete[] atom_grid_y_bohr;
delete[] atom_grid_z_bohr;
delete[] atom_grid_w;
numgrid_free_atom_grid(context);
}
ASSERT_EQ(num_points, 31424);
xcint_context_t *xcint_context = xcint_new_context();
// we do this twice to test idempotent xcint_set_basis
ierr = xcint_set_basis(xcint_context,
XCINT_BASIS_SPHERICAL,
num_centers,
center_coordinates,
num_shells - 1, // wrong on purpose
shell_centers,
shell_l_quantum_numbers,
shell_num_primitives,
primitive_exponents,
contraction_coefficients);
ierr = xcint_set_basis(xcint_context,
XCINT_BASIS_SPHERICAL,
num_centers,
center_coordinates,
num_shells,
shell_centers,
shell_l_quantum_numbers,
shell_num_primitives,
primitive_exponents,
contraction_coefficients);
delete[] center_coordinates;
center_coordinates = NULL;
delete[] proton_charges;
proton_charges = NULL;
delete[] shell_centers;
shell_centers = NULL;
delete[] shell_l_quantum_numbers;
shell_l_quantum_numbers = NULL;
delete[] shell_num_primitives;
shell_num_primitives = NULL;
delete[] primitive_exponents;
primitive_exponents = NULL;
delete[] contraction_coefficients;
contraction_coefficients = NULL;
int mat_dim = 19;
double *dmat = NULL;
dmat = new double[mat_dim*mat_dim];
std::fill(&dmat[0], &dmat[mat_dim*mat_dim], 0.0);
char* test_directory = getenv("XCINT_TEST_DIRECTORY");
if (test_directory == NULL)
{
fputs("ERROR: env variable XCINT_TEST_DIRECTORY not set!\n", stderr);
abort();
}
std::string dmat_file_name = test_directory + std::string("/dmat.txt");
std::ifstream infile(dmat_file_name.c_str());
int i;
double d;
while (infile >> i >> d)
{
dmat[i] = d;
}
double *vxc = NULL;
vxc = new double[mat_dim*mat_dim];
// we call it twice to test idempotency
ierr = xcint_set_functional(xcint_context, "lda");
ierr = xcint_set_functional(xcint_context, "lda");
double exc = 0.0;
double num_electrons = 0.0;
ierr = xcint_integrate_scf(xcint_context,
XCINT_MODE_RKS,
num_points,
grid_x_bohr,
grid_y_bohr,
grid_z_bohr,
grid_w,
dmat,
&exc,
vxc,
&num_electrons);
ASSERT_NEAR(num_electrons, 9.999992072209077, 1.0e-12);
ASSERT_NEAR(exc, -20.421064966253642, 1.0e-12);
dot = 0.0;
for (int i = 0; i < mat_dim*mat_dim; i++)
{
dot += vxc[i]*dmat[i];
}
ASSERT_NEAR(dot, -6.729996811121003, 1.0e-12);
ierr = xcint_set_functional(xcint_context, "b3lyp");
ierr = xcint_integrate_scf(xcint_context,
XCINT_MODE_RKS,
num_points,
grid_x_bohr,
grid_y_bohr,
grid_z_bohr,
grid_w,
dmat,
&exc,
vxc,
&num_electrons);
ASSERT_NEAR(num_electrons, 9.999992072209077, 1.0e-12);
ASSERT_NEAR(exc, -17.475254754225027, 1.0e-12);
dot = 0.0;
for (int i = 0; i < mat_dim*mat_dim; i++)
{
dot += vxc[i]*dmat[i];
}
ASSERT_NEAR(dot, -5.610571165249672, 1.0e-12);
delete[] dmat;
dmat = NULL;
delete[] vxc;
vxc = NULL;
xcint_free_context(xcint_context);
}
// H2O grid
TEST(numgrid, h2o)
{
double radial_precision = 1.0e-12;
int min_num_angular_points = 86;
int max_num_angular_points = 302;
int num_centers = 3;
double center_coordinates[num_centers*3];
center_coordinates[0] = 0.0000e+00;
center_coordinates[1] = 0.0000e+00;
center_coordinates[2] = 0.0000e+00;
center_coordinates[3] = 5.5168e-01;
center_coordinates[4] = 7.7340e-01;
center_coordinates[5] = 0.0000e+00;
center_coordinates[6] = 5.5168e-01;
center_coordinates[7] = -7.734e-01;
center_coordinates[8] = 0.0000e+00;
int center_elements[num_centers];
center_elements[0] = 8;
center_elements[1] = 1;
center_elements[2] = 1;
int num_outer_centers = 0;
double *outer_center_coordinates = NULL;
int *outer_center_elements = NULL;
int num_shells = 12;
int shell_centers[num_shells];
shell_centers[ 0] = 1;
shell_centers[ 1] = 1;
shell_centers[ 2] = 1;
shell_centers[ 3] = 1;
shell_centers[ 4] = 1;
shell_centers[ 5] = 1;
shell_centers[ 6] = 2;
shell_centers[ 7] = 2;
shell_centers[ 8] = 2;
shell_centers[ 9] = 3;
shell_centers[10] = 3;
shell_centers[11] = 3;
int shell_l_quantum_numbers[num_shells];
shell_l_quantum_numbers[ 0] = 0;
shell_l_quantum_numbers[ 1] = 0;
shell_l_quantum_numbers[ 2] = 0;
shell_l_quantum_numbers[ 3] = 1;
shell_l_quantum_numbers[ 4] = 1;
shell_l_quantum_numbers[ 5] = 2;
shell_l_quantum_numbers[ 6] = 0;
shell_l_quantum_numbers[ 7] = 0;
shell_l_quantum_numbers[ 8] = 1;
shell_l_quantum_numbers[ 9] = 0;
shell_l_quantum_numbers[10] = 0;
shell_l_quantum_numbers[11] = 1;
int shell_num_primitives[num_shells];
shell_num_primitives[ 0] = 9;
shell_num_primitives[ 1] = 9;
shell_num_primitives[ 2] = 1;
shell_num_primitives[ 3] = 4;
shell_num_primitives[ 4] = 1;
shell_num_primitives[ 5] = 1;
shell_num_primitives[ 6] = 4;
shell_num_primitives[ 7] = 1;
shell_num_primitives[ 8] = 1;
shell_num_primitives[ 9] = 4;
shell_num_primitives[10] = 1;
shell_num_primitives[11] = 1;
double primitive_exponents[37];
primitive_exponents[ 0] = 1.172e+04;
primitive_exponents[ 1] = 1.759e+03;
primitive_exponents[ 2] = 4.008e+02;
primitive_exponents[ 3] = 1.137e+02;
primitive_exponents[ 4] = 3.703e+01;
primitive_exponents[ 5] = 1.327e+01;
primitive_exponents[ 6] = 5.025e+00;
primitive_exponents[ 7] = 1.013e+00;
primitive_exponents[ 8] = 3.023e-01;
primitive_exponents[ 9] = 1.172e+04;
primitive_exponents[10] = 1.759e+03;
primitive_exponents[11] = 4.008e+02;
primitive_exponents[12] = 1.137e+02;
primitive_exponents[13] = 3.703e+01;
primitive_exponents[14] = 1.327e+01;
primitive_exponents[15] = 5.025e+00;
primitive_exponents[16] = 1.013e+00;
primitive_exponents[17] = 3.023e-01;
primitive_exponents[18] = 3.023e-01;
primitive_exponents[19] = 1.770e+01;
primitive_exponents[20] = 3.854e+00;
primitive_exponents[21] = 1.046e+00;
primitive_exponents[22] = 2.753e-01;
primitive_exponents[23] = 2.753e-01;
primitive_exponents[24] = 1.185e+00;
primitive_exponents[25] = 1.301e+01;
primitive_exponents[26] = 1.962e+00;
primitive_exponents[27] = 4.446e-01;
primitive_exponents[28] = 1.220e-01;
primitive_exponents[29] = 1.220e-01;
primitive_exponents[30] = 7.270e-01;
primitive_exponents[31] = 1.301e+01;
primitive_exponents[32] = 1.962e+00;
primitive_exponents[33] = 4.446e-01;
primitive_exponents[34] = 1.220e-01;
primitive_exponents[35] = 1.220e-01;
primitive_exponents[36] = 7.270e-01;
numgrid_context_t *context = numgrid_new();
int ierr = numgrid_generate(context,
radial_precision,
min_num_angular_points,
max_num_angular_points,
num_centers,
center_coordinates,
center_elements,
num_outer_centers,
outer_center_coordinates,
outer_center_elements,
num_shells,
shell_centers,
shell_l_quantum_numbers,
shell_num_primitives,
primitive_exponents);
int num_points = numgrid_get_num_points(context);
ASSERT_EQ(num_points, 46220);
double *grid_pw = (double*) numgrid_get_grid(context);
std::ifstream infile("../test/referece_grid.txt");
int i = 0;
double ref[4];
while (infile >> ref[0] >> ref[1] >> ref[2] >> ref[3])
{
for (int j = 0; j < 4; j++)
{
double error = grid_pw[i++] - ref[j];
if (fabs(ref[j]) > 1.0e-15) error /= ref[j];
ASSERT_TRUE(fabs(error) < 1.0e-5);
}
}
numgrid_free(context);
}
