本文整理汇总了Python中NumWrap.array函数的典型用法代码示例。如果您正苦于以下问题:Python array函数的具体用法?Python array怎么用?Python array使用的例子?那么恭喜您, 这里精选的函数代码示例或许可以为您提供帮助。
在下文中一共展示了array函数的15个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: __init__
def __init__(self,atno,x,y,z,atid=0,fx=0.0,fy=0.0,fz=0.0,vx=0.0,vy=0.0,vz=0.0):
self.atno = atno
self.r = array([x,y,z],'d')
#added by Hatem Helal [email protected]
#atom id defaults to zero so as not to break preexisting code...
self.atid = atid
self.f = array([fx,fy,fz],'d')
self.vel = array([vx,vy,vz],'d')
return
示例2: gamma
def gamma(self):
"Return the density gradient gamma for each point in the grid"
if not self.do_grad_dens: return None
gs = []
for agr in self.atomgrids:
gs.extend(agr.gamma())
return array(gs)
示例3: make_bfgrid
def make_bfgrid(self):
"Construct a matrix with bfs in columns over the entire grid, "
" so that R[0] is the first basis function, R[1] is the second..."
bfs = []
for point in self.points:
bfs.extend(point.bfs)
return array(bfs)
示例4: grad_old
def grad_old(self,pos):
amp = self.amp(pos[0],pos[1],pos[2])
alpha = self.exp
L,M,N = self.powers
x = pos[0]-self.origin[0]
y = pos[1]-self.origin[1]
z = pos[2]-self.origin[2]
val = array([L/x - 2*x*alpha,M/y - 2*y*alpha,N/z-2*z*alpha])
return self.norm*self.coef*val*amp
示例5: overlap_1
def overlap_1(self,other):
"Overlap derivative integral between two gaussians. THO eq. 2.14."
return self.norm*other.norm*\
array([overlap_1x(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin),
overlap_1y(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin),
overlap_1z(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin)],'d')
示例6: kinetic_1
def kinetic_1(self,other):
"Kinetic derivative integral between two gaussians. THO eq. 2.14."
return self.norm*other.norm*\
array([kinetic_1x(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin),
kinetic_1y(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin),
kinetic_1z(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin)],'d')
示例7: grad_old
def grad_old(self,pos):
amp = self.amp(pos[0],pos[1],pos[2])
alpha = self._exponent
L,M,N = self._powers
x = pos[0]-self._origin[0]
y = pos[1]-self._origin[1]
z = pos[2]-self._origin[2]
val = array([L/x - 2*x*alpha,M/y - 2*y*alpha,N/z-2*z*alpha])
return self._normalization*self._coefficient*val*amp
示例8: der_oneeE
def der_oneeE(a,D,bset,atoms):
dH_dXa,dH_dYa,dH_dZa = der_Hcore_matrix(a,bset,atoms)
doneE_Xa = trace2(D,dH_dXa)
doneE_Ya = trace2(D,dH_dYa)
doneE_Za = trace2(D,dH_dZa)
#print doneE_Xa,doneE_Ya,doneE_Za
return array([doneE_Xa,doneE_Ya,doneE_Za],'d')
示例9: der_twoeE
def der_twoeE(a,D,bset):
d2Ints_dXa,d2Ints_dYa,d2Ints_dZa = der2Ints(a,bset)
Gx,Gy,Gz = der2JmK(D,d2Ints_dXa,d2Ints_dYa,d2Ints_dZa)
dtwoeE_Xa = trace2(D,Gx)
dtwoeE_Ya = trace2(D,Gy)
dtwoeE_Za = trace2(D,Gz)
#print dtwoeE_Xa,dtwoeE_Ya,dtwoeE_Za
return array([dtwoeE_Xa,dtwoeE_Ya,dtwoeE_Za],'d')
示例10: der2Ints
def der2Ints(a,bset):
#modified from Ints.py -> get2ints
"""Store integrals in a long array in the form (ij|kl) (chemists
notation. We only need i>=j, k>=l, and ij <= kl"""
from array import array
nbf = len(bset)
totlen = nbf*(nbf+1)*(nbf*nbf+nbf+2)/8
d2Ints_dXa = array('d',[0]*totlen)
d2Ints_dYa = array('d',[0]*totlen)
d2Ints_dZa = array('d',[0]*totlen)
for i in xrange(nbf):
for j in xrange(i+1):
ij = i*(i+1)/2+j
for k in xrange(nbf):
for l in xrange(k+1):
kl = k*(k+1)/2+l
if ij >= kl:
ijkl = ijkl2intindex(i,j,k,l)
d2Ints_dXa[ijkl],d2Ints_dYa[ijkl],d2Ints_dZa[ijkl] =\
der_Jints(a,bset[i],bset[j],bset[k],bset[l])
return d2Ints_dXa,d2Ints_dYa,d2Ints_dZa
示例11: getTA1B
def getTA1B(bfsA,bfsB):
"""get the derivatives of T_ij between two molecules A and B.
The derivative refers to molecule A basis functions"""
nbfA = len(bfsA)
nbfB = len(bfsB)
T = zeros((nbfA,nbfB,3),'d')
for i in xrange(nbfA):
bfi = bfsA[i]
for j in xrange(nbfB):
bfj = bfsB[j]
T[i,j,:] = array( bfi.kinetic_1(bfj) , 'd' )
return T
示例12: __init__
def __init__(self,x,y,z,w=1.0,**opts):
self.do_grad_dens = opts.get('do_grad_dens',False)
self._x = float(x)
self._y = float(y)
self._z = float(z)
self._w = float(w)
self.xyz = array((self._x,self._y,self._z),'d')
self._r = sqrt(self._x*self._x+self._y*self._y+self._z*self._z)
self._gamma = None
self._dens = 0
self._dens0 = None
self._grad = None
self.bfs = []
return
示例13: allbfs
def allbfs(self):
"Construct a matrix with bfs in columns over the entire grid, "
" so that R[0] is the first basis function, R[1] is the second..."
bfs = []
for agr in self.atomgrids:
bfs.extend(agr.allbfs())
bfs = array(bfs)
npts = self.npts()
nbf,nrem = divmod(len(bfs),npts)
if nrem != 0: raise Exception("Remainder in divmod allbfs")
nbf2 = self.nbf()
if nbf != nbf2: raise Exception("Wrong # bfns %d %d" % (nbf,nbf2))
bfs = reshape(bfs,(npts,nbf))
return bfs
示例14: __init__
def __init__(self,x,y,z,w=1.0,**kwargs):
self.do_grad_dens = kwargs.get('do_grad_dens',settings.DFTDensityGradient)
self._x = float(x)
self._y = float(y)
self._z = float(z)
self._w = float(w)
self.xyz = array((self._x,self._y,self._z),'d')
self._r = sqrt(self._x*self._x+self._y*self._y+self._z*self._z)
self._gamma = None
self._dens = 0
self._dens0 = None
self._grad = None
self.bfs = []
return
示例15: grad
def grad(self,x,y,z):
alpha = self.exp
I,J,K = self.powers
C = self.norm*self.coef
x0,y0,z0 = self.origin
fx = pow(x-x0,I)*exp(-alpha*pow(x-x0,2))
fy = pow(y-y0,J)*exp(-alpha*pow(y-y0,2))
fz = pow(z-z0,K)*exp(-alpha*pow(z-z0,2))
gx = -2*alpha*(x-x0)*fx
gy = -2*alpha*(y-y0)*fy
gz = -2*alpha*(z-z0)*fz
if I > 0: gx += pow(x-x0,I-1)*exp(-alpha*pow(x-x0,2))
if J > 0: gy += pow(y-y0,J-1)*exp(-alpha*pow(y-y0,2))
if K > 0: gz += pow(z-z0,K-1)*exp(-alpha*pow(z-z0,2))
return array([C*gx*fy*fz,C*fx*gy*fz,C*fx*fy*gz])