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#include "api.hpp"
#include "testutil.hpp"
#include "config.hpp"
#include <iostream>
#include <string>
#include <chrono>
#include <ctime>
#include <cmath>
double ag_exps[61] = {1.800750E+02,2.189870E+01,1.386700E+01,6.142630E+00,1.438140E+00,6.483820E-01,1.288820E-01,4.573800E-02,
1.800750E+02,2.189870E+01,1.386700E+01,6.142630E+00,1.438140E+00,6.483820E-01,1.288820E-01,4.573800E-02,
1.800750E+02,2.189870E+01,1.386700E+01,6.142630E+00,1.438140E+00,6.483820E-01,1.288820E-01,4.573800E-02,
4.573800E-02,
1.187510E+01,8.002450E+00,2.017660E+00,9.542300E-01,4.231180E-01,1.358850E-01,4.540100E-02,
1.187510E+01,8.002450E+00,2.017660E+00,9.542300E-01,4.231180E-01,1.358850E-01,4.540100E-02,
1.187510E+01,8.002450E+00,2.017660E+00,9.542300E-01,4.231180E-01,1.358850E-01,4.540100E-02,
4.540100E-02,
2.643200E+01,1.103450E+01,2.737870E+00,1.195750E+00,4.820420E-01,1.729080E-01,
2.643200E+01,1.103450E+01,2.737870E+00,1.195750E+00,4.820420E-01,1.729080E-01,
1.729080E-01,
1.329900E+00};
double ag_coefs[61] = {8.490000E-04,-6.545000E-02,2.977650E-01,-7.531210E-01,8.811750E-01,4.351760E-01,1.473800E-02,-1.399000E-03,
-2.030000E-04,1.572300E-02,-7.922900E-02,2.226340E-01,-3.491960E-01,-2.559780E-01,5.486660E-01,6.181030E-01,
-8.620000E-04,5.254600E-02,-2.081000E-01,5.249720E-01,-1.270173E+00,5.393730E-01,1.653391E+00,-1.583975E+00,
1.0,
1.162480E-01,-3.072860E-01,5.157360E-01,5.031040E-01,1.420950E-01,5.153000E-03,1.040000E-04,
-2.828400E-02,7.834700E-02,-1.567410E-01,-1.886250E-01,6.356500E-02,5.817780E-01,4.999110E-01,
-5.285700E-02,1.470390E-01,-3.129730E-01,-3.708280E-01,4.236290E-01,7.536550E-01,7.087000E-02,
1.0,
3.479000E-03,-1.384800E-02,2.545990E-01,4.498490E-01,3.757380E-01,1.458790E-01,
-4.733000E-03,1.907000E-02,-4.332980E-01,-4.445680E-01,4.914420E-01,5.728660E-01,
1.0,
1.0};
double ag_2_centers[6] = {0.0, 0.0, -2.4,
0.0, 0.0, 2.4};
double ag_4_centers[12] = {0.0, 0.0, 4.5,
0.0, 0.0, -4.5,
0.0, 2.4, 0.0,
0.0, -2.4, 0.0};
double ag_6_centers[18] = {0.0, 3.0, 0.0,
2.6, -1.5, 0.0,
5.0, 2.9, 0.0,
0.0, -5.8, 0.0,
-4.0, 2.9, 0.0,
-2.6, -1.5, 0.0};
int ag_charges[6] = {47, 47, 47, 47, 47, 47};
int ag_lengths[12] = {8, 8, 8, 1, 7, 7, 7, 1, 6, 6, 1, 1};
int ag_ams[12] = {0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3};
using namespace libecpint;
std::vector<double> run_bench(int n_centers, double* centers, std::string& share_dir) {
std::cout << "N: " << n_centers << std::endl;
std::vector<std::string> names;
std::chrono::steady_clock::time_point first_time, last_time;
std::vector<double> timings;
for (int i = 0; i < n_centers; i++) names.push_back("ecp28mdf");
double g_coords[3*12*n_centers];
double g_coefs[61*n_centers];
double g_exps[61*n_centers];
int g_lengths[12*n_centers];
int g_ams[12*n_centers];
double x, y, z;
int gctr = 0;
int charges[n_centers];
for (int i = 0; i < n_centers; i++) {
charges[i] = 47;
x = centers[3*i];
y = centers[3*i+1];
z = centers[3*i+2];
int lctr = 0;
for (int j = 0; j < 12; j++) {
g_coords[36*i+3*j] = x;
g_coords[36*i+3*j+1] = y;
g_coords[36*i+3*j+2] = z;
g_lengths[12*i+j] = ag_lengths[j];
g_ams[12*i+j] = ag_ams[j];
for (int k = 0; k < ag_lengths[j]; k++) {
g_coefs[gctr] = ag_coefs[lctr];
g_exps[gctr] = ag_exps[lctr];
gctr++;
lctr++;
}
}
}
std::cout << std::setw(20) << "Initialisation... ";
first_time = std::chrono::steady_clock::now();
ECPIntegrator factory;
factory.set_gaussian_basis(12*n_centers, g_coords, g_exps, g_coefs, g_ams, g_lengths);
factory.set_ecp_basis_from_library(n_centers, centers, charges, names, share_dir);
int init_val = LIBECPINT_MAX_L > 4 ? 2 : (LIBECPINT_MAX_L > 3 ? 1 : 0);
factory.init(init_val);
last_time = std::chrono::steady_clock::now();
timings.push_back(std::chrono::duration<double, std::deci>(last_time - first_time).count()/10.0);
std::cout << std::setw(20) << "done. TIME TAKEN: " <<
std::setw(15) << timings[0] << " seconds" << std::endl;
std::cout << std::setw(20) << "Integrals... ";
first_time = std::chrono::steady_clock::now();
factory.compute_integrals();
last_time = std::chrono::steady_clock::now();
timings.push_back(std::chrono::duration<double, std::deci>(last_time - first_time).count()/10.0);
std::cout << std::setw(20) << "done. TIME TAKEN: " <<
std::setw(15) << timings[1] << " seconds" << std::endl;
if (LIBECPINT_MAX_L > 3) {
std::cout << std::setw(20) << "1st derivs... ";
first_time = std::chrono::steady_clock::now();
factory.compute_first_derivs();
last_time = std::chrono::steady_clock::now();
timings.push_back(std::chrono::duration<double, std::deci>(last_time - first_time).count()/10.0);
std::cout << std::setw(20) << "done. TIME TAKEN: " <<
std::setw(15) << timings[2] << " seconds" << std::endl;
if (LIBECPINT_MAX_L > 4) {
if (n_centers < 4) {
std::cout << std::setw(20) << "2nd derivs... ";
first_time = std::chrono::steady_clock::now();
factory.compute_second_derivs();
last_time = std::chrono::steady_clock::now();
timings.push_back(std::chrono::duration<double, std::deci>(last_time - first_time).count()/10.0);
std::cout << std::setw(20) << "done. TIME TAKEN: " <<
std::setw(15) << timings[3] << " seconds" << std::endl;
}
} else {
std::cout << "Insufficient LIBECPINT_MAX_L for 2nd derivatives" << std::endl;
}
} else {
std::cout << "Insufficient LIBECPINT_MAX_L for derivatives" << std::endl;
}
std::cout << std::endl;
return timings;
}
int main(int argc, char* argv[]) {
std::string share_dir = argv[1];
std::vector<double> t2 = run_bench(2, ag_2_centers, share_dir);
std::vector<double> t4 = run_bench(4, ag_4_centers, share_dir);
std::vector<double> t6 = run_bench(6, ag_6_centers, share_dir);
double nsum = 0.0, nsum2 = 0.0;
double ysum_int = 0.0, ysum_deriv = 0.0;
double ynsum_int = 0.0, ynsum_deriv = 0.0;
double lnN = std::log(2);
double lnY = std::log(t2[1]);
nsum += lnN;
nsum2 += lnN*lnN;
ysum_int += lnY;
ynsum_int += lnN*lnY;
lnY = std::log(t2[2]);
ysum_deriv += lnY;
ynsum_deriv += lnN*lnY;
lnN = std::log(4);
lnY = std::log(t4[1]);
nsum += lnN;
nsum2 += lnN*lnN;
ysum_int += lnY;
ynsum_int += lnN*lnY;
lnY = std::log(t4[2]);
ysum_deriv += lnY;
ynsum_deriv += lnN*lnY;
lnN = std::log(6);
lnY = std::log(t6[1]);
nsum += lnN;
nsum2 += lnN*lnN;
ysum_int += lnY;
ynsum_int += lnN*lnY;
lnY = std::log(t6[2]);
ysum_deriv += lnY;
ynsum_deriv += lnN*lnY;
nsum2 = nsum2 - (nsum*nsum/3.0);
ysum_int = ynsum_int - (nsum*ysum_int/3.0);
ysum_deriv = ynsum_deriv - (nsum*ysum_deriv/3.0);
std::cout << std::setw(30) << "Scaling of integrals: N**" << std::setprecision(3) << ysum_int/nsum2 << std::endl;
std::cout << std::setw(30) << "Scaling of 1st derivs: N**" << std::setprecision(3) << ysum_deriv/nsum2 << std::endl;
}
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