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fix: idp(data) in nnsk and deeptb, and refactor soc switch in hr2hk #152

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Apr 29, 2024
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fix: idp(data) in nnsk and deeptb, and refactor soc switch in hr2hk #152

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6 changes: 6 additions & 0 deletions dptb/nn/deeptb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -230,6 +230,8 @@ def __init__(


def forward(self, data: AtomicDataDict.Type):
if data.get(AtomicDataDict.EDGE_TYPE_KEY, None) is None:
self.idp(data)

data = self.embedding(data)
if hasattr(self, "overlap"):
Expand Down Expand Up @@ -368,6 +370,10 @@ def __init__(


def forward(self, data: AtomicDataDict.Type):

if data.get(AtomicDataDict.EDGE_TYPE_KEY, None) is None:
self.idp(data)

data_nnenv = self.nnenv(data)
if hasattr(self, "nnsk"):
data_sk = self.nnsk(data)
Expand Down
10 changes: 6 additions & 4 deletions dptb/nn/hr2hk.py
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Original file line number Diff line number Diff line change
Expand Up @@ -57,8 +57,10 @@ def forward(self, data: AtomicDataDict.Type) -> AtomicDataDict.Type:
bondwise_hopping.type(self.dtype)
onsite_block = torch.zeros((len(data[AtomicDataDict.ATOM_TYPE_KEY]), self.idp.full_basis_norb, self.idp.full_basis_norb,), dtype=self.dtype, device=self.device)


if data[AtomicDataDict.NODE_SOC_SWITCH_KEY].all():
soc = data.get(AtomicDataDict.NODE_SOC_SWITCH_KEY, False)
if isinstance(soc, torch.Tensor):
soc = soc.all()
if soc:
if self.overlap:
raise NotImplementedError("Overlap is not implemented for SOC.")

Expand Down Expand Up @@ -92,7 +94,7 @@ def forward(self, data: AtomicDataDict.Type) -> AtomicDataDict.Type:
if i <= j:
onsite_block[:,ist:ist+2*li+1,jst:jst+2*lj+1] = factor * orbpair_onsite[:,self.idp.orbpair_maps[orbpair]].reshape(-1, 2*li+1, 2*lj+1)

if data[AtomicDataDict.NODE_SOC_SWITCH_KEY].all() and i==j:
if soc and i==j:
soc_updn_tmp = orbpair_soc[:,self.idp.orbpair_soc_maps[orbpair]].reshape(-1, 2*li+1, 2*(2*lj+1))
soc_upup_block[:,ist:ist+2*li+1,jst:jst+2*lj+1] = soc_updn_tmp[:, :2*li+1,:2*lj+1]
soc_updn_block[:,ist:ist+2*li+1,jst:jst+2*lj+1] = soc_updn_tmp[:, :2*li+1,2*lj+1:]
Expand Down Expand Up @@ -150,7 +152,7 @@ def forward(self, data: AtomicDataDict.Type) -> AtomicDataDict.Type:
block = block + block.transpose(1,2).conj()
block = block.contiguous()

if data[AtomicDataDict.NODE_SOC_SWITCH_KEY].all():
if soc:
HK_SOC = torch.zeros(data[AtomicDataDict.KPOINT_KEY].shape[0], 2*all_norb, 2*all_norb, dtype=self.ctype, device=self.device)
#HK_SOC[:,:all_norb,:all_norb] = block + block_uu
#HK_SOC[:,:all_norb,all_norb:] = block_ud
Expand Down
2 changes: 2 additions & 0 deletions dptb/nn/nnsk.py
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Expand Up @@ -250,6 +250,8 @@ def forward(self, data: AtomicDataDict.Type) -> AtomicDataDict.Type:


data = AtomicDataDict.with_edge_vectors(data, with_lengths=True)
if data.get(AtomicDataDict.EDGE_TYPE_KEY, None) is None:
self.idp_sk(data)

# edge_number = data[AtomicDataDict.ATOMIC_NUMBERS_KEY][data[AtomicDataDict.EDGE_INDEX_KEY]].reshape(2, -1)
# edge_index = self.idp_sk.transform_reduced_bond(*edge_number)
Expand Down