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Merge pull request #20 from fmgjcoppens/tmp
- Moved transposing of Slater_inv to HDF5 conversion tool and removed…
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commit
3a99393e8f
2
Makefile
2
Makefile
@ -1,6 +1,6 @@
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## Compilers
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## Compilers
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ARCH =
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ARCH =
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CXX = clang++
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CXX = clang++-7
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FC = flang-7
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FC = flang-7
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H5CXX = h5c++
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H5CXX = h5c++
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@ -103,8 +103,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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cout << endl;
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cout << endl;
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#endif
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#endif
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if (fabs(beta) < 1e-6) {
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if (fabs(beta) < 1e-6) {
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cout << "Break-down occured. Exiting..." << endl;
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cerr << "Break-down occured." << endl;
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exit(1);
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}
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}
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// Compute intermediate update to Slater_inv
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// Compute intermediate update to Slater_inv
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@ -113,7 +113,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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double *Updates, unsigned int *Updates_index) {
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std::cerr << "Called SM2 with updates " << N_updates << std::endl;
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std::cerr << "Called SM3 with updates " << N_updates << std::endl;
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double C[Dim];
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double C[Dim];
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double D[Dim];
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double D[Dim];
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@ -10,8 +10,18 @@
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using namespace H5;
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using namespace H5;
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// #define DEBUG
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// #define DEBUG
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const H5std_string FILE_NAME( "datasets.hdf5" );
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const H5std_string FILE_NAME( "dataset.hdf5" );
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double residual_max(double * A, unsigned int Dim) {
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double max= 0.0;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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double delta = (A[i * Dim + j] - (i == j));
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if (delta > max) max = delta;
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}
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}
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return max;
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}
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double residual2(double * A, unsigned int Dim) {
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double residual2(double * A, unsigned int Dim) {
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double res = 0.0;
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double res = 0.0;
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@ -51,7 +61,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
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double * slater_inverse = new double[dim*dim];
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double * slater_inverse = new double[dim*dim];
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read_double(file, group + "/slater_inverse", slater_inverse);
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read_double(file, group + "/slater_inverse", slater_inverse);
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slater_inverse = transpose(slater_inverse, dim);
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//slater_inverse = transpose(slater_inverse, dim);
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unsigned int * col_update_index = new unsigned int[nupdates];
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unsigned int * col_update_index = new unsigned int[nupdates];
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read_int(file, group + "/col_update_index", col_update_index);
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read_int(file, group + "/col_update_index", col_update_index);
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@ -91,7 +101,6 @@ int test_cycle(H5File file, int cycle, std::string version) {
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exit(1);
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exit(1);
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}
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}
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#ifdef DEBUG
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "NEW Slater");
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showMatrix(slater_matrix, dim, "NEW Slater");
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#endif
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#endif
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@ -104,8 +113,9 @@ int test_cycle(H5File file, int cycle, std::string version) {
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matMul(slater_matrix, slater_inverse, res, dim);
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matMul(slater_matrix, slater_inverse, res, dim);
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bool ok = is_identity(res, dim, 1e-3);
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bool ok = is_identity(res, dim, 1e-3);
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double res_max = residual_max(res, dim);
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double res2 = residual2(res, dim);
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double res2 = residual2(res, dim);
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std::cout << "Residual = " << version << " " << cycle << " " << res2 << std::endl;
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std::cout << "Residual = " << version << " " << cycle << " " << res_max << " " << res2 << std::endl;
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#ifdef DEBUG
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#ifdef DEBUG
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showMatrix(res, dim, "Result");
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showMatrix(res, dim, "Result");
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@ -6,8 +6,8 @@ def rl(rf):
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return " ".join(rf.readline().split())
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return " ".join(rf.readline().split())
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with h5py.File('datasets.hdf5', 'w') as f:
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with h5py.File('dataset.hdf5', 'w') as f:
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with open('datasets.dat', 'r') as rf:
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with open('dataset.dat', 'r') as rf:
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while(1):
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while(1):
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line = rl(rf)
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line = rl(rf)
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if not line or not line.startswith('#START_PACKET'):
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if not line or not line.startswith('#START_PACKET'):
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@ -23,7 +23,7 @@ with h5py.File('datasets.hdf5', 'w') as f:
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for i in range(slater_matrix_dim*slater_matrix_dim):
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for i in range(slater_matrix_dim*slater_matrix_dim):
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res = parse('({i:d},{j:d}) {sla:e} {inv:e}', rl(rf))
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res = parse('({i:d},{j:d}) {sla:e} {inv:e}', rl(rf))
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slater_matrix[res['i']-1, res['j']-1] = res['sla']
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slater_matrix[res['i']-1, res['j']-1] = res['sla']
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slater_inverse[res['i']-1, res['j']-1] = res['inv']
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slater_inverse[res['j']-1, res['i']-1] = res['inv']
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# Read updates
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# Read updates
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col_update_index = np.zeros(nupdates, dtype='i')
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col_update_index = np.zeros(nupdates, dtype='i')
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