changed package name

ecignoni · Feb 6, 2023 · 8b0b0f1 · 8b0b0f1
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diff --git a/README.md b/README.md
@@ -1,4 +1,4 @@
 
-# exhale
+# halex
 
-Excited states Hamiltonian Learning
+Hamiltonian Learning for Excited States
diff --git a/exhale/std/integrals.py b/exhale/std/integrals.py
diff --git a/exhale/__init__.py → halex/__init__.py b/exhale/__init__.py → halex/__init__.py
diff --git a/exhale/std/__init__.py → halex/std/__init__.py b/exhale/std/__init__.py → halex/std/__init__.py
diff --git a/halex/std/integrals.py b/halex/std/integrals.py
@@ -0,0 +1,15 @@
+import torch
+
+from .utils import isqrtm
+
+
+def charge_density_monopole(ovlp, natm, ao_labels, mo_coeff_a, mo_coeff_b):
+    ovlp_i12 = isqrtm(ovlp)
+    coeff_orth_a = torch.matmul(ovlp_i12, mo_coeff_a)
+    coeff_orth_b = torch.matmul(ovlp_i12, mo_coeff_b)
+    nmo_a = coeff_orth_a.shape[1]
+    nmo_b = coeff_orth_b.shape[1]
+    q = torch.zeros((natm, nmo_a, nmo_b))
+    for i, (atidx, *_) in enumerate(ao_labels):
+        q[atidx] += torch.einsum("p,q->pq", coeff_orth_a[i], coeff_orth_b[i]).real
+    return q
diff --git a/exhale/std/parameters.py → halex/std/parameters.py b/exhale/std/parameters.py → halex/std/parameters.py
diff --git a/exhale/std/utils.py → halex/std/utils.py b/exhale/std/utils.py → halex/std/utils.py
diff --git a/setup.py b/setup.py
@@ -1,11 +1,11 @@
 from setuptools import setup
 
 setup(
-    name="exhale",
+    name="halex",
     version="0.0.0",
-    url="https://github.com/ecignoni/exhale",
+    url="https://github.com/ecignoni/halex",
     author="Edoardo Cignoni",
     author_email="[email protected]",
     description=open("README.md").read(),
-    packages=["exhale"],
+    packages=["halex"],
 )
diff --git a/tox.ini b/tox.ini
@@ -3,7 +3,7 @@ ignore=
     # Line too long (black uses 88 instead of 79)
     E501
 exclude=
-    exhale.egg_info
+    halex.egg_info
     build
     .git
     __pycache__,