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
#!/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))
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