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- Made test.cpp use variable dataset.
- Started cleanup and restructuring file tree.
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@ -7,4 +7,4 @@ QMCChem_dataset_test
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Slater*
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Updates*
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tests/test
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datasets.hdf5
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datasets/datasets.*
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@ -10,7 +10,7 @@ program QMCChem_dataset_test
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_trans
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call Read_dataset("dataset.dat", &
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call Read_dataset("update_cycle_13.dat", &
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cycle_id, &
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dim, &
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n_updates, &
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@ -23,7 +23,6 @@ void read_double(H5File file, std::string key, double * data) {
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ds.close();
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}
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int test_cycle(H5File file, int cycle) {
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/* Read the data */
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@ -77,7 +76,7 @@ int main(int argc, char **argv) {
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int cycle = std::stoi(argv[1]);
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
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bool ok = test_cycle(file, 21);
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bool ok = test_cycle(file, cycle);
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if (ok) {
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std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
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