Merge pull request #26 from fmgjcoppens/mat_properties

- Added python program that computes general properties of a given Slater-matrix...

smvars.sh

@@ -30,6 +30,12 @@ case $ENV in
 	export HDF5_CXXLINKER=clang++
 	export ENV=LLVM
     ;;
+  vfc)
+	export HDF5_CXX=clang++
+	export HDF5_CXXLINKER=clang++
+	export ENV=LLVM
+	export VFC_BACKENDS="libinterflop_ieee.so --count-op"
+    ;;
   gnu)
 	export HDF5_CXX=g++
 	export HDF5_CXXLINKER=g++

tests/test_h5.cpp

@@ -17,6 +17,7 @@ double residual_max(double * A, unsigned int Dim) {
   for (unsigned int i = 0; i < Dim; i++) {
     for (unsigned int j = 0; j < Dim; j++) {
       double delta = (A[i * Dim + j] - (i == j));
+      delta = abs(delta);
       if (delta > max) max = delta;
     }
   }

tools/convert-to-h5.py

@@ -1,3 +1,4 @@
+#!/usr/bin/env python
 import h5py
 import numpy as np
 from parse import parse

tools/matrix_properties.py

@@ -0,0 +1,87 @@
+#!/usr/bin/env python
+import h5py
+import sys
+import numpy as np
+import math
+
+fname = sys.argv[1]
+dataset =h5py.File(fname, "r")
+cycle_num = sys.argv[2]
+cycle  = "cycle_" + cycle_num
+cgroup = dataset[cycle]
+
+slater_matrix = cgroup["slater_matrix"][()]
+slater_inverse = cgroup["slater_inverse"][()]
+nupdates = cgroup["nupdates"][()]
+update_idxs = cgroup["col_update_index"][()]
+updates = cgroup["updates"][()]
+dim = cgroup["slater_matrix_dim"][()]
+Id = np.identity(dim)
+
+print(f'========================\n== UPDATE CYCLE: {cycle_num} ==\n========================')
+print()
+print(f'Number of updates: {nupdates}')
+print(f'Columns that need to be updated (replaced): {update_idxs}\n')
+
+# det_sm = np.linalg.det(slater_matrix)
+# det_si = np.linalg.det(slater_inverse)
+# eigen_values_sm, eigen_vectors_sm = np.linalg.eig(slater_matrix)
+# eigen_values_si, eigen_vectors_si = np.linalg.eig(slater_inverse)
+
+# SSi = np.matmul(slater_matrix, slater_inverse)
+# detSSi = np.linalg.det(SSi)
+# delta = Id - SSi
+# res_max = np.amax(abs(delta))
+# res_max2 = res_max*res_max
+# res_fro = np.linalg.norm(delta, 'fro')
+# res_fro2 = res_fro*res_fro
+
+# print(f'Determinant of Slater-matrix: {det_sm}')
+# print(f'Determinant of inverse Slater-matrix: {det_si}\n')
+
+# print(f'Smalles eigenvalue (modulus) of Slater-matrix: {np.amin(abs(eigen_values_sm))}')
+# print(f'Smalles eigenvalue (modulus) of inverse Slater-matrix: {np.amin(abs(eigen_values_si))}\n')
+
+# print(f'Det(S*Sinv): {detSSi}')
+# print(f'Residual (Id - S*Sinv) (Max norm): {res_max}')
+# print(f'Residual (Max norm sq.): {res_max2}')
+# print(f'Residual (Frob. norm): {res_fro}')
+# print(f'Residual (Frob. norm sq.): {res_fro2}\n')
+
+print(f'+-----------------------------------------------+\n| Updating Slater-matrix...                     |')
+slater_matrix_new = slater_matrix
+index = 0
+for update in updates:
+    column  = update_idxs[index] - 1
+    slater_matrix_new[column] = update
+    index = index + 1
+
+print(f'| Computing inverse of updated Slater-matrix... |\n+-----------------------------------------------+\n')
+slater_inverse_new = np.linalg.inv(slater_matrix_new)
+
+det_sm = np.linalg.det(slater_matrix_new)
+det_si = np.linalg.det(slater_inverse_new)
+eigen_values_sm, eigen_vectors_sm = np.linalg.eig(slater_matrix_new)
+eigen_values_si, eigen_vectors_si = np.linalg.eig(slater_inverse_new)
+
+SSi = np.matmul(slater_matrix_new, slater_inverse_new)
+detSSi = np.linalg.det(SSi)
+delta = Id - SSi
+res_max = np.amax(abs(delta))
+res_max2 = res_max*res_max
+res_fro = np.linalg.norm(delta, 'fro')
+res_fro2 = res_fro*res_fro
+
+print(f'(DUSM) Determinant of UPDATED Slater-matrix: {cycle_num}, {det_sm}')
+print(f'(DUSI) Determinant of UPDATED inverse Slater-matrix: {det_si}\n')
+
+print(f'(SEVUSM) Smalles eigenvalue (modulus) of UPDATED Slater-matrix: {np.amin(abs(eigen_values_sm))}')
+print(f'(SEVUSI) Smalles eigenvalue (modulus) of UPDATED inverse Slater-matrix: {np.amin(abs(eigen_values_si))}\n')
+
+print(f'(DSSI) det(S*Sinv): {detSSi}')
+print(f'(RMN) Residual (Id - S*Sinv) (Max norm): {res_max}')
+print(f'(RMN2) Residual (Max norm sq.): {res_max2}')
+print(f'(RFN) Residual (Frob. norm): {res_fro}')
+print(f'(RFN2) Residual (Frob. norm sq.): {res_fro2}\n')
+
+dataset.close()

tools/stats.py

@@ -1,5 +1,4 @@
 #!/usr/bin/env python
-
 import sys
 import numpy as np