Updated compute_ao_cap in docs

gayverjr · Jul 7, 2021 · b481c88 · b481c88
1 parent 0f34a71
commit b481c88
Show file tree

Hide file tree

Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/docs/interfaces/OpenMolcas.rst b/docs/interfaces/OpenMolcas.rst
@@ -148,7 +148,7 @@ should be invoked before calling :func:`~pyopencap.CAP.compute_projected_cap`.
 
 .. code-block:: python
 
-    pc.compute_ao_cap()
+    pc.compute_ao_cap(cap_dict)
     pc.renormalize()
     pc.compute_projected_cap()
 
@@ -172,7 +172,7 @@ The following methods have been benchmarked, and the :func:`~pyopencap.CAP.read_
 output files to obtain the zeroth order Hamiltonian.
 
 * MS-CASPT2
-* XMS-CASPT2
+* XMS-CASPT2 and variants
 
 Untested (use at your own risk!)
 --------------------------------

diff --git a/docs/interfaces/psi4.rst b/docs/interfaces/psi4.rst
@@ -99,7 +99,7 @@ that the densities are represented in AO basis before passing to PyOpenCAP using
             opdm_ao.remove_symmetry(opdm_so,so2ao)
             pc.add_tdm(opdm_ao.to_array(),i,j,"psi4")
             if not i==j:
-                pc.add_tdm(opdm_ao.to_array(),j,i,"psi4")
+                pc.add_tdm(opdm_ao.to_array().conj().T,j,i,"psi4")
 
 Please see the PSI4_ documentation for more details, or our repository for an example.
 

diff --git a/docs/interfaces/pyscf.rst b/docs/interfaces/pyscf.rst
@@ -127,7 +127,7 @@ should be invoked before calling :func:`~pyopencap.CAP.compute_projected_cap`.
 
 .. code-block:: python
 
-    pc.compute_ao_cap()
+    pc.compute_ao_cap(cap_dict)
     pc.renormalize_cap(pyscf_smat,"pyscf")
     pc.compute_projected_cap()