def __init__(self, mb, pw):
self.mb = mb
self.pw = pw
self.alpha1 = torch.zeros([1],
requires_grad=True,
device=mydevice.get())
self.alpha2 = torch.zeros([1],
requires_grad=True,
device=mydevice.get())
def __init__(self, mb, pw):
self.mb = mb
self.pw = pw
self.alpha1 = torch.tensor([-1.35],
requires_grad=True,
device=mydevice.get()) # start with 12% mb
self.alpha2 = torch.tensor([-1.35],
requires_grad=True,
device=mydevice.get()) # start with 12% mb
def clamp_a(self, alp):
lower_thrsh = torch.tensor([-5.0],
requires_grad=True,
device=mydevice.get()) # 0.9991 use pw net
upper_thrsh = torch.tensor([2.2],
requires_grad=True,
device=mydevice.get())
# 0.9002 use mb net -- found that mb net can't be optimized well
if alp.data < lower_thrsh.data: alp.data = lower_thrsh.data
if alp.data > upper_thrsh.data: alp.data = upper_thrsh.data
def ufields(self, q, p, l_list, u_list, pwnet,
ngrids): # u_list = grid center position
# u_list.shape is [nsamples, nparticles*ngrids, DIM=2]
# l_list.shape is [nsamples, nparticles, DIM]
nsamples, nparticles, DIM = q.shape
xi = q / l_list # dimensionless
l_list4u = l_list.repeat_interleave(ngrids, dim=1)
u_dimless = u_list / l_list4u # dimensionless
l_reduced = torch.ones(
l_list.shape, requires_grad=False,
device=mydevice.get()) # shape [nsamples,nparticles,dim]
l_reduced = torch.unsqueeze(
l_reduced, dim=2) # shape is [nsamples, nparticles, 1, DIM]
l_reduced = l_reduced.repeat_interleave(u_list.shape[1], dim=2)
# l_reduced.shape is [nsamples, nparticles, nparticles * ngrids, DIM]
_, d_sq = self.dpair_pbc_sq(xi, u_dimless, l_reduced)
# d.shape is [nsamples, nparticles, nparticles * ngrids]
l_list = l_list[:, :, 0]
l_list = l_list.view(nsamples, nparticles, 1)
# l_list.shape = [nsamples, nparticles, 1]
dq_sq = d_sq * l_list * l_list
dq_sq = dq_sq.view(nsamples * nparticles * nparticles * ngrids,
1) # dq^2
# dq.shape is [nsamples * nparticles * nparticles * ngrids, 1]
del_p = delta_state(
p) # shape is [nsamples, nparticles, nparticles, DIM]
dp_sq = torch.sum(
del_p * del_p,
dim=-1) # shape is [nsamples, nparticles, nparticles]
dp_sq = torch.unsqueeze(
dp_sq,
dim=3) # l_list.shape is [nsamples, nparticles, nparticles,1]
dp_sq = dp_sq.repeat_interleave(ngrids, dim=3)
# dp.shape is [nsamples, nparticles, nparticles, ngrids ]
dp_sq = dp_sq.view(nsamples * nparticles * nparticles * ngrids,
1) # |dp|
# dp.shape is [nsamples * nparticles * nparticles * ngrids, 1]
x = torch.cat((dq_sq, dp_sq), dim=-1)
# x.shape = [batch, 2] - dq^2, dp^2
pair_pwnet = pwnet(x, dq_sq)
# pair_pwnet.shape = [batch, 2] - fx, fy
pair_pwnet = self.zero_ufields(pair_pwnet, nsamples, nparticles,
ngrids)
# pair_pwnet.shape is [nsamples, nparticles, nparticles*ngrids, DIM]
dphi_fields = torch.sum(pair_pwnet,
dim=1) # np.sum axis=2 j != k ( nsamples-1)
# dphi_fields.shape is [nsamples, nparticles * ngrids, DIM=2]
return dphi_fields
def make_mask(self, nsamples, nparticles):
dim = self.net_list[0].output_dim
# mask to mask out self force when doing net predictions
self.mask = torch.ones([nsamples, nparticles, nparticles, dim],
device=mydevice.get())
dia = torch.diagonal(self.mask, dim1=1, dim2=2)
dia.fill_(0.0)
def clamp_alpha(self):
thrsh = 7.0
if self.alpha1 < -thrsh:
self.alpha1.data = torch.tensor([-thrsh],
requires_grad=True,
device=mydevice.get())
if self.alpha1 > thrsh:
self.alpha1.data = torch.tensor([thrsh],
requires_grad=True,
device=mydevice.get())
if self.alpha2 < -thrsh:
self.alpha2.data = torch.tensor([-thrsh],
requires_grad=True,
device=mydevice.get())
if self.alpha2 > thrsh:
self.alpha2.data = torch.tensor([thrsh],
requires_grad=True,
device=mydevice.get())
def make_mask(self, nsamples, nparticles):
#if self.mask is None:
# slow method
dim = self.net_list[0].output_dim
# mask to mask out self force when doing net predictions
self.mask = torch.ones([nsamples, nparticles, nparticles, dim],
device=mydevice.get())
for np in range(nparticles):
self.mask[:, np, np, :] = 0.0
def __init__(self, net_list, neval=6):
self.net_list = net_list
self.tau = torch.ones([neval],
requires_grad=True,
device=mydevice.get())
