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https://github.com/TREX-CoE/Sherman-Morrison.git
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Add test infrastructure for datasets
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12
Helpers.hpp
12
Helpers.hpp
@ -119,3 +119,15 @@ T matDet(T **A, unsigned int M) {
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}
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delete [] temp;
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}
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template<typename T>
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bool is_identity(T *A, unsigned int M, double tolerance) {
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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if (i==j && fabs(A[i*M+j]-1) > tolerance) return false;
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if (i!=j && fabs(A[i*M+j]) > tolerance) return false;
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}
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}
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return true;
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}
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15
Makefile
15
Makefile
@ -1,11 +1,11 @@
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## Used compilers
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CXX = icpc
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FC = ifort
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H5CXX = h5c++
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CXX = clang++
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FC = flang
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## Compiler flags
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CXXFLAGS = -O0 #-debug full -traceback
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FFLAGS = -O0 #-debug full -traceback
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# ARCH = -xCORE-AVX2
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CXXFLAGS = -O0
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FFLAGS = -O0
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## Deps & objs for C++ cMaponiA3_test
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cMaponiA3_testDEP = cMaponiA3_test.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
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@ -32,7 +32,7 @@ QMCChem_dataset_testLIB = -lstdc++
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## Build tagets
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.PHONY: all clean distclean
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all: cMaponiA3_test fMaponiA3_test QMCChem_dataset_test
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all: cMaponiA3_test fMaponiA3_test QMCChem_dataset_test tests/test
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clean:
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@rm -vf *.o *.mod
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@ -51,3 +51,6 @@ fMaponiA3_test: $(fMaponiA3_testOBJ)
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## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
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QMCChem_dataset_test: $(QMCChem_dataset_testOBJ)
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$(FC) $(ARCH) $(FFLAGS) $(QMCChem_dataset_testLIB) -o $@ $^
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tests/test: tests/test.cpp SM_MaponiA3.o
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$(H5CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
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46
tests/convert-to-h5.py
Normal file
46
tests/convert-to-h5.py
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@ -0,0 +1,46 @@
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import h5py
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import numpy as np
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from parse import parse
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def rl(rf):
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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 open('dataset.dat', 'r') as rf:
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while(1):
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line = rl(rf)
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if not line or not line.startswith('#START_PACKET'):
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break
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cycle_id = parse('#CYCLE_ID: {:d}', rl(rf))[0]
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slater_matrix_dim = parse('#SLATER_MATRIX_DIM: {:d}', rl(rf))[0]
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nupdates = parse('#NUPDATES: {:d}', rl(rf))[0]
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assert(rf.readline().startswith('#SLATER_MATRIX'))
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# Read matrices
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slater_matrix = np.zeros((slater_matrix_dim,slater_matrix_dim))
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slater_inverse = np.zeros((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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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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# Read updates
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col_update_index = np.zeros(nupdates, dtype='i')
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updates = np.zeros((nupdates, slater_matrix_dim))
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for n in range(nupdates):
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col_update_index[n] = parse('#COL_UPDATE_INDEX: {:d}', rl(rf))[0]
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for i in range(slater_matrix_dim):
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res = parse('#COL_UPDATE_COMP_({i:d}): {x:e}', rl(rf))
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updates[n][res['i']-1] = res['x']
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assert(rf.readline().startswith('#END_PACKET'))
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rf.readline()
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cycle = f.create_group('cycle_{}'.format(cycle_id))
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cycle.create_dataset("slater_matrix_dim", data=slater_matrix_dim)
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cycle.create_dataset("nupdates", data=nupdates)
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cycle.create_dataset("slater_matrix", data=slater_matrix, compression='gzip')
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cycle.create_dataset("slater_inverse", data=slater_inverse, compression='gzip')
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cycle.create_dataset("col_update_index", data=col_update_index)
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cycle.create_dataset("updates", data=updates, compression='gzip')
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89
tests/test.cpp
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89
tests/test.cpp
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@ -0,0 +1,89 @@
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#include <iostream>
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#include <string>
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#include "hdf5/serial/hdf5.h"
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#include "H5Cpp.h"
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#include "../SM_MaponiA3.hpp"
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#include "../Helpers.hpp"
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using namespace H5;
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#define DEBUG 1
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const H5std_string FILE_NAME( "datasets.hdf5" );
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void read_int(H5File file, std::string key, unsigned int * data) {
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DataSet ds = file.openDataSet(key);
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ds.read(data, PredType::STD_U32LE);
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ds.close();
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}
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void read_double(H5File file, std::string key, double * data) {
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DataSet ds = file.openDataSet(key);
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ds.read(data, PredType::IEEE_F64LE);
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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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std::string group = "cycle_" + std::to_string(cycle);
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unsigned int dim, nupdates;
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read_int(file, group + "/slater_matrix_dim", &dim);
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read_int(file, group + "/nupdates", &nupdates);
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double * slater_matrix = new double[dim*dim];
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read_double(file, group + "/slater_matrix", slater_matrix);
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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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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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double * updates = new double[nupdates*dim];
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read_double(file, group + "/updates", updates);
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/* Test */
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "Slater");
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#endif
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MaponiA3(slater_matrix, slater_inverse, dim, nupdates, updates, col_update_index);
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#ifdef DEBUG
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showMatrix(slater_inverse, dim, "Inverse");
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#endif
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double * res = matMul(slater_matrix, slater_inverse, dim);
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bool ok = is_identity(res, dim, 1.0e-8);
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#ifdef DEBUG
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showMatrix(res, dim, "Result");
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#endif
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delete [] res, updates, col_update_index, slater_matrix, slater_inverse;
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return ok;
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}
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int main(int argc, char **argv) {
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if (argc != 2) {
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std::cerr << "usage: ./test_dataset <cycle>" << std::endl;
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return 1;
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}
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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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if (ok) {
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std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
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} else {
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std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
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}
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return ok;
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}
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