Fix UHF NMR

.github/workflows/ci.yml

@@ -0,0 +1,29 @@
+name: CI
+
+#FIXME: workflow dependency not working on non-default branch?
+#on:
+#  workflow_run:
+#    workflows:
+#      - Lint
+#    types:
+#      - completed
+on:
+  - push
+  - pull_request
+
+jobs:
+  linux-build:
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.10","3.12"]
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install
+        run: ./.github/workflows/run_ci.sh
+      - name: Test with pytest
+        run: ./.github/workflows/test.sh

.github/workflows/run_ci.sh

@@ -0,0 +1,15 @@
+#!/usr/bin/env bash
+
+set -e
+
+sudo apt-get -qq install \
+    gcc \
+    libblas-dev \
+    cmake \
+    curl
+
+python -m pip install --upgrade pip
+pip install pytest
+pip install .
+
+

.github/workflows/test.sh

@@ -0,0 +1,6 @@
+#!/usr/bin/env bash
+
+set -e
+
+cd pyscf/prop/nmr
+pytest .

pyscf/prop/nmr/test/test_hf_msc.py

@@ -46,6 +46,14 @@
 def finger(mat):
     return abs(mat).sum()
 
+def proc_nmr_tensor(tsr):
+    tsr = (tsr + tsr.T) / 2
+    eigs = numpy.linalg.eigvalsh(tsr)
+    eigs.sort()
+    nmr_iso = eigs.sum() / 3
+    nmr_ani = eigs[2] - (eigs[0] + eigs[1]) / 2
+    return nmr_iso, nmr_ani
+
 class KnowValues(unittest.TestCase):
     def test_nr_common_gauge_ucpscf(self):
         m = nmr.RHF(nrhf)
@@ -137,6 +145,13 @@ def test_make_h10(self):
         h1 = nmr.dhf.make_h10(mol, dm0, gauge_orig=(0,0,0), mb='RKB')
         self.assertAlmostEqual(numpy.linalg.norm(h1), 7.3636964305440609, 8)
 
+    def test_nr_giao_uhf(self):
+        mol_spin2 = mol.copy().set(spin=2)
+        nruhf = mol_spin2.UHF().set(conv_tol=1e-12).run()
+        m = nmr.UHF(nruhf)
+        msc = m.shielding()
+        self.assertAlmostEqual(proc_nmr_tensor(msc[1])[0], -13739.422178310575, 4)
+
 
 
 if __name__ == "__main__":

pyscf/prop/nmr/uhf.py

@@ -200,8 +200,11 @@ def vind(mo1):
         v1ao = vresp(dm1)
         v1a = [reduce(numpy.dot, (mo_coeff[0].T.conj(), x, orboa)) for x in v1ao[0]]
         v1b = [reduce(numpy.dot, (mo_coeff[1].T.conj(), x, orbob)) for x in v1ao[1]]
-        v1mo = numpy.hstack((numpy.asarray(v1a),
-                             numpy.asarray(v1b)))
+        nset = mo1a.shape[0]
+        v1mo = numpy.hstack((numpy.asarray(v1a).reshape(nset,-1),
+                             numpy.asarray(v1b).reshape(nset,-1)))
+        # v1mo = numpy.hstack((numpy.asarray(v1a),
+        #                      numpy.asarray(v1b)))
         return v1mo.ravel()
     return vind
 

pytest.ini

@@ -0,0 +1,5 @@
+[pytest]
+addopts = 
+  -k "not _high_cost and not _skip"
+  --ignore=examples
+  --ignore-glob="*_slow*.py"