Skip to content

Commit

Permalink
Merge pull request #4818 from markdewing/cleanup_gen_matrix_ops
Browse files Browse the repository at this point in the history 
Improve organization of test cases in gen_matrix_ops.py
  • Loading branch information
@ye-luo
ye-luo authored Nov 7, 2023
2 parents 3875da0 + 518cc0c commit 42c1712
Showing 1 changed file with 90 additions and 78 deletions.
168 changes: 90 additions & 78 deletions src/QMCWaveFunctions/tests/gen_matrix_ops.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -93,81 +93,93 @@ def print_matrix_as_initializer_list(m):
print(" ", end="")


# Only have one choice for antisymmetric 1x1 matrix
print("1x1 matrix")
m1 = Matrix([0.0])
m1exp = exp(-m1)

print(m1exp)
print()

print("2x2 matrix")
m2 = create2x2_matrix(0.1)
m2exp = exp(m2)

print("Input")
print_matrix_as_initializer_list(m2)
print("\nExp(Input)")
print_matrix_as_initializer_list(m2exp)
print()

print("3x3 matrix")
m3 = create3x3_matrix(0.3, 0.1, 0.2)
m3exp = exp(m3)

print("Input")
print_matrix_as_initializer_list(m3)
print("\nExp(Input)")
print_matrix_as_initializer_list(m3exp)


# Application of rotation matrix in the test "RotatedSPOs construct delta matrix" in test_RotatedSPOs.cpp
# Sympy operations are very slow for a 4x4 matrix, and it doesn't have a matrix log.
# Use the Scipy versions instead.
print()
print("4x4 rotation matrix in 'RotatedSPOs construct delta matrix' test")
print()
# Be aware of the order of the indices when comparing with qmcpack.
# This system has 2 electrons and 4 orbitals.
# The 0,1 (core->core) and 2,3 (unoccupied->unoccupied) are parameters k1 and k6, respectively,
# and are put at the end of the full rotation indices list.
m4old = create4x4_matrix(-1.1, 1.5, 0.2, -0.15, 0.03, 0.05)
m4delta = create4x4_matrix(0.0, 0.1, 0.3, 0.2, -0.1, 0.0)

# Why is the order reversed compared with constructDeltaRotations?
# Probably has to do with the data ordering of the matrices?
m4new = np.dot(scipy.linalg.expm(m4old), scipy.linalg.expm(m4delta))
print("New rotation matrix")
print_matrix_as_initializer_list(m4new)

param4 = scipy.linalg.logm(m4new)
print("Corresponding antisymmetric matrix")
print(param4)
ks = extract4x4parameters(param4)
print('Extracted parameters (Reminder: ordering differs from QMCPACK)')
print(ks)


# Application of rotation matrix in test_RotatedSPOs_LCAO.cpp "Rotated LCAO global rotation consistency"
print()
print("3x3 rotation matrix in 'Rotated LCAO global rotation consistency' test")
print()

# For this test, nel = 1 nmo = 3
# The core-unoccupied rotations come first (0,1),(0,2) followed by the unoccupied-unoccupied rotations (1,2)
# In this case they fall in the natural order for k1, k2, and k3.
m3old = np.array(create3x3_matrix(0.1, 0.2, 0.0))
m3next = np.array(create3x3_matrix(0.3, 0.15, 0.0))

print('Original rotation matrix')
print_matrix_as_initializer_list(scipy.linalg.expm(m3old).T)

m3new = np.dot(scipy.linalg.expm(m3next).T, scipy.linalg.expm(m3old).T)
print('After second rotation')
print_matrix_as_initializer_list(m3new)

param3 = scipy.linalg.logm(m3new)

ks3 = extract3x3parameters(param3.T)
print('Extracted parameters after second rotation')
print(ks3)
def test_1x1():
# Only have one choice for antisymmetric 1x1 matrix
print("1x1 matrix")
m1 = Matrix([0.0])
m1exp = exp(-m1)

print(m1exp)
print()

def test_2x2():
print("2x2 matrix")
m2 = create2x2_matrix(0.1)
m2exp = exp(m2)

print("Input")
print_matrix_as_initializer_list(m2)
print("\nExp(Input)")
print_matrix_as_initializer_list(m2exp)
print()

def test_3x3():
print("3x3 matrix")
m3 = create3x3_matrix(0.3, 0.1, 0.2)
m3exp = exp(m3)

print("Input")
print_matrix_as_initializer_list(m3)
print("\nExp(Input)")
print_matrix_as_initializer_list(m3exp)


def test_4x4():
# Application of rotation matrix in the test "RotatedSPOs construct delta matrix" in test_RotatedSPOs.cpp
# Sympy operations are very slow for a 4x4 matrix, and it doesn't have a matrix log.
# Use the Scipy versions instead.
print()
print("4x4 rotation matrix in 'RotatedSPOs construct delta matrix' test")
print()
# Be aware of the order of the indices when comparing with qmcpack.
# This system has 2 electrons and 4 orbitals.
# The 0,1 (core->core) and 2,3 (unoccupied->unoccupied) are parameters k1 and k6, respectively,
# and are put at the end of the full rotation indices list.
m4old = create4x4_matrix(-1.1, 1.5, 0.2, -0.15, 0.03, 0.05)
m4delta = create4x4_matrix(0.0, 0.1, 0.3, 0.2, -0.1, 0.0)

# Why is the order reversed compared with constructDeltaRotations?
# Probably has to do with the data ordering of the matrices?
m4new = np.dot(scipy.linalg.expm(m4old), scipy.linalg.expm(m4delta))
print("New rotation matrix")
print_matrix_as_initializer_list(m4new)

param4 = scipy.linalg.logm(m4new)
print("Corresponding antisymmetric matrix")
print(param4)
ks = extract4x4parameters(param4)
print('Extracted parameters (Reminder: ordering differs from QMCPACK)')
print(ks)


def test_multiple_3x3():
# Application of rotation matrix in test_RotatedSPOs_LCAO.cpp "Rotated LCAO global rotation consistency"
print()
print("3x3 rotation matrix in 'Rotated LCAO global rotation consistency' test")
print()

# For this test, nel = 1 nmo = 3
# The core-unoccupied rotations come first (0,1),(0,2) followed by the unoccupied-unoccupied rotations (1,2)
# In this case they fall in the natural order for k1, k2, and k3.
m3old = np.array(create3x3_matrix(0.1, 0.2, 0.0))
m3next = np.array(create3x3_matrix(0.3, 0.15, 0.0))

print('Original rotation matrix')
print_matrix_as_initializer_list(scipy.linalg.expm(m3old).T)

m3new = np.dot(scipy.linalg.expm(m3next).T, scipy.linalg.expm(m3old).T)
print('After second rotation')
print_matrix_as_initializer_list(m3new)

param3 = scipy.linalg.logm(m3new)

ks3 = extract3x3parameters(param3.T)
print('Extracted parameters after second rotation')
print(ks3)

if __name__ == "__main__":
test_1x1()
test_2x2()
test_3x3()
test_4x4()
test_multiple_3x3()

0 comments on commit 42c1712

Please sign in to comment.