import math
import re
import numpy
import scipy.linalg
from pyscf.lib import misc
EINSUM_MAX_SIZE = getattr(misc.__config__, 'lib_einsum_max_size', 2000)
try:
# Import tblis before libnp_helper to avoid potential dl-loading conflicts
from pyscf.lib import tblis_einsum
FOUND_TBLIS = True
except (ImportError, OSError):
FOUND_TBLIS = False
_np_helper = misc.load_library('libnp_helper')
BLOCK_DIM = 192
PLAIN = 0
HERMITIAN = 1
ANTIHERMI = 2
SYMMETRIC = 3
LeviCivita = numpy.zeros((3,3,3))
LeviCivita[0,1,2] = LeviCivita[1,2,0] = LeviCivita[2,0,1] = 1
LeviCivita[0,2,1] = LeviCivita[2,1,0] = LeviCivita[1,0,2] = -1
PauliMatrices = numpy.array([[[0., 1.],
[1., 0.]], # x
[[0.,-1j],
[1j, 0.]], # y
# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from pyscf.lib import misc
libnao = misc.load_library("libnao")
# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from pyscf.lib import misc
libnao = misc.load_library("libnao")
try:
libnao_gpu = misc.load_library("libnao_gpu")
except:
pass
#print("Failed to import libnao_gpu") # Let's be silent, please!
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
'''
A Python interface to mimic numpy.einsum
'''
import sys
import re
import ctypes
import numpy
from pyscf.lib import misc
libtblis = misc.load_library('libtblis')
libtblis.as_einsum.restype = None
libtblis.as_einsum.argtypes = (numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char),
numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char),
numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char), ctypes.c_int,
numpy.ctypeslib.ndpointer(),
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
'''
A Python interface to mimic numpy.einsum
'''
import re
import ctypes
import numpy
from pyscf.lib import misc
libtblis = misc.load_library('libtblis_einsum')
libtblis.as_einsum.restype = None
libtblis.as_einsum.argtypes = (numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char),
numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char),
numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char), ctypes.c_int,
numpy.ctypeslib.ndpointer(),
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from pyscf.lib import misc
from ctypes import POINTER, c_double, c_int, c_int64, c_float, c_int
import scipy.sparse as sparse
import numpy as np
try:
libspblas = misc.load_library("libsparse_blas")
use_sparse_blas = True
except:
#raise UserWarning("Using scipy version")
libspblas = None
use_sparse_blas = False
#def csrmm(alpha, csr, B, beta = 0.0, trans="N", colrow = "row"):
# """
# Small wrapper to use the mkl_cspblas_?csrgemv routine
# instead of the scipy.sparse mul operation.
# Inputs:
# -------
# csr: scipy csr matrix
# x: 1D numpy array of size N
# trans: string for trans csr, N or T
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
'''
A Python interface to mimic numpy.einsum
'''
import sys
import re
import ctypes
import numpy
from pyscf.lib import misc
libtblis = misc.load_library('libtblis')
libtblis.as_einsum.restype = None
libtblis.as_einsum.argtypes = (
numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t), ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char),
numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t), ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char),
numpy.ctypeslib.ndpointer(), ctypes.c_int,
ctypes.POINTER(ctypes.c_size_t), ctypes.POINTER(ctypes.c_size_t),
ctypes.POINTER(ctypes.c_char),
ctypes.c_int,
numpy.ctypeslib.ndpointer(), numpy.ctypeslib.ndpointer()
)
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from pyscf.lib import misc
import numpy as np
import scipy.sparse as sparse
from ctypes import POINTER, c_double, c_int, c_int64, c_float, c_int
libsparsetools = misc.load_library("libsparsetools")
"""
Wrapper to sparse matrix operations from scipy implemented with openmp
"""
def csr_matvec(csr, x):
if not sparse.isspmatrix_csr(csr):
raise Exception("Matrix must be in csr format")
nrow, ncol = csr.shape
nnz = csr.data.shape[0]
if x.size != ncol:
print(x.size, ncol)
raise ValueError("wrong dimension!")
# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from pyscf.lib import misc
libnao = misc.load_library("libnao")
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from pyscf.lib import misc
from ctypes import POINTER, c_double, c_int, c_int64, c_float, c_int
import scipy.sparse as sparse
import numpy as np
try:
libspblas = misc.load_library("libsparse_blas")
use_sparse_blas = True
except:
#raise UserWarning("Using scipy version")
libspblas = None
use_sparse_blas = False
#def csrmm(alpha, csr, B, beta = 0.0, trans="N", colrow = "row"):
# """
# Small wrapper to use the mkl_cspblas_?csrgemv routine
# instead of the scipy.sparse mul operation.
# Inputs:
# -------
# csr: scipy csr matrix
# x: 1D numpy array of size N
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from __future__ import print_function, division
import numpy as np
from ctypes import POINTER, c_double, c_int, c_int64, c_float, c_int, c_long
from scipy.linalg import blas
from pyscf.nao.m_sparsetools import csr_matvec, csc_matvec, csc_matvecs
import sys
try: # to import gpu library
from pyscf.lib import misc
libnao_gpu = misc.load_library("libnao_gpu")
GPU_import = True
except:
GPU_import = False
class tddft_iter_gpu_c():
def __init__(self, GPU, X4, ksn2f, ksn2e, norbs, nfermi, nprod, vstart):
"""
Input Parameters:
-----------------
GPU: variable to set up GPU calculations. It can take several forms
* None : if GPU=None, no GPU will be use
* True : if GPU is True, then calculation will be using GPUs with
default setup
* False : Identic to None
#!/usr/bin/env python
#
# Author: Qiming Sun <*****@*****.**>
#
import ctypes
import numpy
from pyscf.lib import misc
"""
Extension to numpy module
"""
_np_helper = misc.load_library("libnp_helper")
BLOCK_DIM = 192
HERMITIAN = 1
ANTIHERMI = 2
# 2d -> 1d
def pack_tril(mat):
"""flatten the lower triangular part of a matrix.
Given mat, it returns mat[numpy.tril_indices(mat.shape[0])]
Examples:
>>> pack_tril(numpy.arange(9).reshape(3,3))
[0 3 4 6 7 8]
"""
mat = numpy.ascontiguousarray(mat)
