def int_beta(self):
logger.info(self, '* Go with inside betasphere')
xcoor = numpy.zeros(3)
npang = self.bnpang
coords = numpy.empty((npang, 3))
nrad = self.bnrad
iqudr = self.biqudr
mapr = self.bmapr
r0 = 0
rfar = self.brad
rad = self.rad
t0 = time.time()
rmesh, rwei, dvol, dvoln = grid.rquad(nrad, r0, rfar, rad, iqudr, mapr)
coordsang = grid.lebgrid(npang)
nocc = self.nocc * 1
NPROPS = nocc * (nocc + 1) // 2
rprops = numpy.zeros(NPROPS, dtype=numpy.complex128)
for n in range(nrad):
r = rmesh[n]
for j in range(npang): # j-loop can be changed to map
cost = coordsang[j, 0]
sintcosp = coordsang[j, 1] * coordsang[j, 2]
sintsinp = coordsang[j, 1] * coordsang[j, 3]
xcoor[0] = r * sintcosp
xcoor[1] = r * sintsinp
xcoor[2] = r * cost
p = self.xnuc + xcoor
coords[j] = p
val = mos(self, coords)
props = numpy.einsum('pi,i->p', val, coordsang[:, 4])
rprops += props * dvol[n] * rwei[n]
logger.info(self, 'Time in Bsphere %.3f (sec)' % (time.time() - t0))
return rprops
def out_beta(self):
logger.info(self, '* Go outside betasphere')
xcoor = numpy.zeros(3)
nrad = self.nrad
npang = self.npang
iqudr = self.iqudr
mapr = self.mapr
r0 = self.brad
rfar = self.rmax
rad = self.rad
t0 = time.time()
rmesh, rwei, dvol, dvoln = grid.rquad(nrad, r0, rfar, rad, iqudr, mapr)
coordsang = self.agrids
if (self.full):
nocc = self.nmo
else:
nocc = self.nocc
NPROPS = nocc * (nocc + 1) // 2
rprops = numpy.zeros(NPROPS)
for n in range(nrad):
r = rmesh[n]
coords = []
weigths = []
for j in range(npang):
inside = True
inside = inbasin(self, r, j)
if (inside == True):
cost = coordsang[j, 0]
sintcosp = coordsang[j, 1] * coordsang[j, 2]
sintsinp = coordsang[j, 1] * coordsang[j, 3]
xcoor[0] = r * sintcosp
xcoor[1] = r * sintsinp
xcoor[2] = r * cost
p = self.xnuc + xcoor
coords.append(p)
weigths.append(coordsang[j, 4])
coords = numpy.array(coords)
weigths = numpy.array(weigths)
val = mos(self, coords)
props = numpy.einsum('pi,i->p', val, weigths)
rprops += props * dvol[n] * rwei[n]
logger.info(self, 'Time out Bsphere %.3f (sec)' % (time.time() - t0))
return rprops
def out_beta(self):
logger.info(self, '* Go outside betasphere')
xcoor = numpy.zeros(3)
nrad = self.nrad
npang = self.npang
iqudr = self.iqudr
mapr = self.mapr
r0 = self.brad
rfar = self.rmax
rad = self.rad
t0 = time.time()
rmesh, rwei, dvol, dvoln = grid.rquad(nrad, r0, rfar, rad, iqudr, mapr)
coordsang = self.agrids
lmax = self.lmax
NPROPS = lmax * (lmax + 2) + 1
t1 = time.time()
ct_ = numpy.asarray(coordsang[:, 0], order='C')
st_ = numpy.asarray(coordsang[:, 1], order='C')
cp_ = numpy.asarray(coordsang[:, 2], order='C')
sp_ = numpy.asarray(coordsang[:, 3], order='C')
slm = numpy.zeros((npang, NPROPS))
feval = 'eval_rsh'
drv = getattr(libaim, feval)
drv(ctypes.c_int(lmax), ctypes.c_int(npang),
ct_.ctypes.data_as(ctypes.c_void_p),
st_.ctypes.data_as(ctypes.c_void_p),
cp_.ctypes.data_as(ctypes.c_void_p),
sp_.ctypes.data_as(ctypes.c_void_p),
slm.ctypes.data_as(ctypes.c_void_p))
logger.debug(self,
'Time finding outside RSH %.3f (sec)' % (time.time() - t1))
rprops = numpy.zeros(NPROPS)
for n in range(nrad):
r = rmesh[n]
coords = []
weigths = []
rslm = []
for j in range(self.npang):
inside = True
inside = inbasin(self, r, j)
if (inside == True):
cost = coordsang[j, 0]
sintcosp = coordsang[j, 1] * coordsang[j, 2]
sintsinp = coordsang[j, 1] * coordsang[j, 3]
xcoor[0] = r * sintcosp
xcoor[1] = r * sintsinp
xcoor[2] = r * cost
p = self.xnuc + xcoor
coords.append(p)
rslm.append(slm[j, :])
weigths.append(coordsang[j, 4])
coords = numpy.array(coords)
weigths = numpy.array(weigths)
rslm = numpy.array(rslm)
val = numpy.einsum('i,ip->ip', rho(self, coords), rslm)
props = numpy.einsum('ip,i->p', val, weigths)
for l in range(lmax + 1):
ll = l * (l + 1)
for m in range(-l, l + 1, 1):
lm = ll + m
props[lm] *= r**l
rprops += props * dvol[n] * rwei[n]
logger.info(self, '*--> Qlm(0,0) (s) outside bsphere %f', rprops[0])
logger.info(self, '*--> Qlm(1,-1) (py) outside bsphere %f', rprops[1])
logger.info(self, '*--> Qlm(1,0) (pz) outside bsphere %f', rprops[2])
logger.info(self, '*--> Qlm(1,1) (px) outside bsphere %f', rprops[3])
logger.info(self, '*--> Qlm(2,-2) (dxy) outside bsphere %f', rprops[4])
logger.info(self, '*--> Qlm(2,-1) (dyz) outside bsphere %f', rprops[5])
logger.info(self, '*--> Qlm(2,0) (dz2) outside bsphere %f', rprops[6])
logger.info(self, '*--> Qlm(2,1) (dxz) outside bsphere %f', rprops[7])
logger.info(self, '*--> Qlm(2,2) (dx2-y2) outside bsphere %f', rprops[8])
logger.info(self, 'Time out Bsphere %.3f (sec)' % (time.time() - t0))
return rprops
def int_beta(self):
logger.info(self, '* Go with inside betasphere')
xcoor = numpy.zeros(3)
npang = self.bnpang
coords = numpy.empty((npang, 3))
nrad = self.bnrad
iqudr = self.biqudr
mapr = self.bmapr
r0 = 0
rfar = self.brad
rad = self.rad
t0 = time.time()
rmesh, rwei, dvol, dvoln = grid.rquad(nrad, r0, rfar, rad, iqudr, mapr)
coordsang = grid.lebgrid(npang)
lmax = self.blmax
NPROPS = lmax * (lmax + 2) + 1
t1 = time.time()
ct_ = numpy.asarray(coordsang[:, 0], order='C')
st_ = numpy.asarray(coordsang[:, 1], order='C')
cp_ = numpy.asarray(coordsang[:, 2], order='C')
sp_ = numpy.asarray(coordsang[:, 3], order='C')
slm = numpy.zeros((npang, NPROPS))
feval = 'eval_rsh'
drv = getattr(libaim, feval)
drv(ctypes.c_int(lmax), ctypes.c_int(npang),
ct_.ctypes.data_as(ctypes.c_void_p),
st_.ctypes.data_as(ctypes.c_void_p),
cp_.ctypes.data_as(ctypes.c_void_p),
sp_.ctypes.data_as(ctypes.c_void_p),
slm.ctypes.data_as(ctypes.c_void_p))
logger.debug(self,
'Time finding inside RSH %.3f (sec)' % (time.time() - t1))
rprops = numpy.zeros(NPROPS)
for n in range(nrad):
r = rmesh[n]
for j in range(npang): # j-loop can be changed to map
cost = coordsang[j, 0]
sintcosp = coordsang[j, 1] * coordsang[j, 2]
sintsinp = coordsang[j, 1] * coordsang[j, 3]
xcoor[0] = r * sintcosp
xcoor[1] = r * sintsinp
xcoor[2] = r * cost
p = self.xnuc + xcoor
coords[j] = p
val = numpy.einsum('i,ip->ip', rho(self, coords), slm)
props = numpy.einsum('ip,i->p', val, coordsang[:, 4])
for l in range(lmax + 1):
ll = l * (l + 1)
for m in range(-l, l + 1, 1):
lm = ll + m
props[lm] *= r**l
rprops += props * dvol[n] * rwei[n]
logger.info(self, '*--> Qlm(0,0) (s) inside bsphere %f', rprops[0])
logger.info(self, '*--> Qlm(1,-1) (py) inside bsphere %f', rprops[1])
logger.info(self, '*--> Qlm(1,0) (pz) inside bsphere %f', rprops[2])
logger.info(self, '*--> Qlm(1,1) (px) inside bsphere %f', rprops[3])
logger.info(self, '*--> Qlm(2,-2) (dxy) inside bsphere %f', rprops[4])
logger.info(self, '*--> Qlm(2,-1) (dyz) inside bsphere %f', rprops[5])
logger.info(self, '*--> Qlm(2,0) (dz2) inside bsphere %f', rprops[6])
logger.info(self, '*--> Qlm(2,1) (dxz) inside bsphere %f', rprops[7])
logger.info(self, '*--> Qlm(2,2) (dx2-y2) inside bsphere %f', rprops[8])
logger.info(self, 'Time in Bsphere %.3f (sec)' % (time.time() - t0))
return rprops
