Python load_library Examples

Example #1

import signal

import data
import misc
import param
import grids
import logger
import chkfile

# For code compatiblity in python-2 and python-3
if sys.version_info >= (3, ):
    unicode = str

signal.signal(signal.SIGINT, signal.SIG_DFL)

libgsurf = misc.load_library('libgsurf')


def rho_grad(self, point):
    rho = 0.0
    gun = numpy.zeros(self.nmo)
    gun1 = numpy.zeros((self.nmo, 3))
    grad = numpy.zeros(3)
    fun = numpy.zeros((3))
    fun1 = numpy.zeros((3))
    # TODO: avoid natm loop and loop only over total shells
    for ic in range(self.natm):
        xcoor = point - self.coords[ic, :]
        dis2 = numpy.einsum('i,i->', xcoor, xcoor)
        for m in range(self.ngroup[ic]):
            if (dis2 >= self.rcutte[m, ic]): continue

Example #2

File: numint.py Project: chrinide/pypmd

#!/usr/bin/env python

import numpy
import ctypes

import misc

libfapi = misc.load_library('libfapi')
libgapi = misc.load_library('libgapi')


def eval_rho(self, coords):

    npoints = coords.shape[0]
    out = numpy.zeros(npoints)
    feval = 'eval_rho'
    drv = getattr(libfapi, feval)
    drv(ctypes.c_int(self.nmo), ctypes.c_int(self.nprims),
        self.icen.ctypes.data_as(ctypes.c_void_p),
        self.ityp.ctypes.data_as(ctypes.c_void_p),
        self.oexp.ctypes.data_as(ctypes.c_void_p),
        self.ngroup.ctypes.data_as(ctypes.c_void_p),
        self.nzexp.ctypes.data_as(ctypes.c_void_p),
        self.nuexp.ctypes.data_as(ctypes.c_void_p),
        self.rcutte.ctypes.data_as(ctypes.c_void_p),
        self.mo_coeff.ctypes.data_as(ctypes.c_void_p),
        self.mo_occ.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(self.natm),
        self.coords.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(npoints),
        coords.ctypes.data_as(ctypes.c_void_p),
        out.ctypes.data_as(ctypes.c_void_p))

Example #3

import time
import h5py
import numpy
import ctypes

import logger
import param
import data
import chkfile
import misc

# For code compatiblity in python-2 and python-3
if sys.version_info >= (3, ):
    unicode = str

libfapi = misc.load_library('libfapi.so')


def density_grad_shell(self, point):
    rho = 0.0
    gun = numpy.zeros(self.nmo)
    gun1 = numpy.zeros((self.nmo, 3))
    grad = numpy.zeros(3)
    fun = numpy.zeros((3))
    fun1 = numpy.zeros((3))
    # TODO: avoid natm loop and loop only over total shells
    for ic in range(self.natm):
        xcoor = point - self.coords[ic, :]
        dis2 = numpy.einsum('i,i->', xcoor, xcoor)
        for m in range(self.ngroup[ic]):
            if (dis2 >= self.rcutte[m, ic]): continue