Commit d422492a authored by Carl Poelking's avatar Carl Poelking
Browse files

Incorporate test mods.

parents 0193e21a 25c8a15c
apply
build
./soap
soap
Makefile
test/old
test/back
......@@ -10,3 +10,83 @@ test/back
*.cube
*.arch
*.back
clean.sh
cxx_tests/load.gp
cxx_tests/soap_tests/
cxx_tests/src/gtest_options.py
cxx_tests/src/soap
cxx_tests/tmp
cxx_tests/tmp_basis
cxx_tests/tmp_cutoff
make.sh
py_tests/sandbox/
py_tests/src/config_simple_L.xyz
py_tests/src/kernel.py
py_tests/src/soap
py_tests/src/test.py
src/soap/tools/.ipynb_checkpoints/
src/soap/tools/sandbox.ipynb
test/configs/C60.xyz
test/configs/C60_pair.xyz
test/configs/DCV5T_ME3.xyz
test/configs/d2t/
test/configs/line.xyz
test/configs/linedot.xyz
test/configs/misc/
test/density.load.gp
test/l1.tab
test/soap
test/svd/
test/test_integrals/d2t.tar
test/test_integrals/system_alq3/
test/test_integrals/system_dcv2t/
test/test_integrals/system_dpbic/
test/test_integrals/work_dcv2t/
test/test_invert/soap
test/test_invert/test_qnlm.py
test/test_invert/vmdrender.py
test/test_invert/vmdsetup.tcl
test/test_invert/vmdtools.py
test/test_invert_standalone/line.xyz
test/test_invert_standalone/soap
test/test_invert_standalone/vmdsetup.tcl
test/test_kernelpot/ksize_1_xi_4
test/test_kernelpot/ksize_2_xi_4
test/test_kernelpot/load.gp
test/test_kernelpot/load_3d.gp
test/test_kernelpot/load_vec.gp
test/test_kernelpot/log.xyz
test/test_kernelpot/log_cg.xyz
test/test_kernelpot/map_excludecenters_2_3_centerweight_0.0
test/test_kernelpot/map_excludecenters_2_3_centerweight_0.0_no_2l+1
test/test_kernelpot/map_excludecenters_2_3_centerweight_0.5
test/test_kernelpot/map_excludecenters_2_3_centerweight_0.5_no_2l+1
test/test_kernelpot/map_excludecenters_2_3_centerweight_0.5_with_2l+1
test/test_kernelpot/map_excludecenters_2_3_centerweight_0.5_with_2l+1_vectors
test/test_kernelpot/map_excludecenters_2_3_centerweight_1.0
test/test_kernelpot/map_excludecenters_2_3_centerweight_1.0_no_2l+1
test/test_kernelpot/map_excludecenters__centerweight_0.5_no_2l+1
test/test_kernelpot/map_steep_conjgrad.py
test/test_kernelpot/out
test/test_kernelpot/out_global
test/test_kernelpot/plot_global/
test/test_kernelpot/plot_sanity_check/
test/test_kernelpot/plot_sanity_check_summed/
test/test_kernelpot/soap
test/test_kernelpot/tmp
test/test_kernelpot/tmp2
test/test_multiprocessing/group_rnd_2048.tar
test/test_multiprocessing/group_rnd_2048/
test/test_multiprocessing/group_rnd_short/
test/test_multiprocessing/process.py.fiddle
test/test_multiprocessing/soap
test/test_particle_collection/soap
test/test_particle_collection/vmdsetup.tcl
test/test_serialization/config_000057.xyz.spectrum.arch-2
test/test_serialization/soap
test/test_serialization/vmdsetup.tcl
test/test_suite/
test/test_types/soap
test/tmp
test/vmdsetup.tcl
......@@ -157,6 +157,51 @@ TEST_F(TestRadialBasisGaussian, computeCoefficientsGradients) {
//std::cout << capture << std::endl;
}
/*
TEST_F(TestRadialBasisGaussian, computeCoefficientsGradientsStdout) {
// PARAMETERS: SETUP
double sigma = 0.5;
soap::vec d(0.,1.,0.);
double dr = 0.05;
double N_r_samples = 100;
std::vector< std::pair<int,int> > kl_list {
std::pair<int,int>{0,0},
std::pair<int,int>{1,0},
std::pair<int,int>{2,0},
std::pair<int,int>{3,0},
std::pair<int,int>{4,0},
std::pair<int,int>{5,0},
std::pair<int,int>{6,0},
std::pair<int,int>{7,0},
std::pair<int,int>{8,0} };
// OUTPUT: SETUP
int N = _radbasis->N();
int L = _options.get<int>("angularbasis.L");
soap::RadialBasis::radcoeff_t Gnl = soap::RadialBasis::radcoeff_zero_t(N,L+1);
soap::RadialBasis::radcoeff_t dGnl_dx = soap::RadialBasis::radcoeff_zero_t(N,L+1);
soap::RadialBasis::radcoeff_t dGnl_dy = soap::RadialBasis::radcoeff_zero_t(N,L+1);
soap::RadialBasis::radcoeff_t dGnl_dz = soap::RadialBasis::radcoeff_zero_t(N,L+1);
// GENERATE
for (int i = 0; i < N_r_samples; ++i) {
double ri = i*dr;
_radbasis->computeCoefficients(d, ri, sigma, Gnl, &dGnl_dx, &dGnl_dy, &dGnl_dz);
std::cout << boost::format("%1$+1.7f ") % ri << std::flush;
for (auto kl = kl_list.begin(); kl != kl_list.end(); ++kl) {
int k = (*kl).first;
int l = (*kl).second;
std::cout << boost::format("%1$+1.7e ") %
Gnl(k,l) << std::flush;
}
std::cout << std::endl;
}
}
*/
TEST_F(TestRadialBasisGaussian, NumericalIntegrationBessel) {
// CHECK NUMERICAL INTEGRATION
......
......@@ -22,7 +22,7 @@ element_mass = {
ase_config_list = soap.tools.ase_load_all('configs')
for config in ase_config_list:
print config.config_file
config = ase_config_list[1]
config = ase_config_list[4]
osio << config.atoms << endl
sigma = 0.5
......@@ -36,7 +36,7 @@ options.set('radialbasis.N', 9)
options.set('radialbasis.sigma', sigma)
options.set('radialbasis.integration_steps', 15)
#options.set('radialbasis.N', 9)
options.set('radialcutoff.Rc', 6.8)
options.set('radialcutoff.Rc', 3.41)
options.set('radialcutoff.Rc_width', 0.5)
options.set('radialcutoff.type', 'shifted-cosine')
options.set('radialcutoff.center_weight', 1.)
......@@ -66,8 +66,8 @@ for atom in structure:
spectrum = soap.Spectrum(structure, options)
spectrum.compute()
spectrum.computePower()
spectrum.save("test_serialization/%s.spectrum.arch" % structure.label)
spectrum.save("test_invert/%s.spectrum.arch" % structure.label)
#spectrum.save("test_serialization/%s.spectrum.arch" % structure.label)
#spectrum.save("test_invert/%s.spectrum.arch" % structure.label)
spectrum.writeDensity(1, "C", "")
spectrum.writePowerDensity(1, "C", "", "")
......
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