From 2939b821da8d726cce32d16a5be6ec58eb2b1d9c Mon Sep 17 00:00:00 2001 From: Matthew R Hermes Date: Tue, 7 Jan 2025 14:44:36 -0600 Subject: [PATCH] Add warning/NotImplementedError for #135 --- my_pyscf/fci/csf_symm.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/my_pyscf/fci/csf_symm.py b/my_pyscf/fci/csf_symm.py index c7c34f8a..06740976 100644 --- a/my_pyscf/fci/csf_symm.py +++ b/my_pyscf/fci/csf_symm.py @@ -32,6 +32,10 @@ def kernel(self, h1e, eri, norb, nelec, ci0=None, **kwargs): ''' Over the top of the existing kernel, I just need to set the parameters and cache values related to spin. ...and electron configuration point group ''' + log = new_logger (self, self.verbose) + gpname = getattr (self.mol, 'groupname', None) + if gpname in ('Dooh', 'Coov'): + log.warn ('Wfn symmetry for Dooh/Coov not supported. Wfn symmetry is mapped to D2h/C2v group.') if 'nroots' not in kwargs: nroots = self.nroots kwargs['nroots'] = nroots @@ -58,6 +62,8 @@ def kernel(self, h1e, eri, norb, nelec, ci0=None, **kwargs): kwargs['wfnsym'] = wfnsym self.check_transformer_cache () self.log_transformer_cache (logger.DEBUG) + if self.transformer.wfnsym > 9: + raise NotImplementedError ('High-momentum point groups in Dooh/Coov') idx_sym = self.transformer.confsym[self.transformer.econf_csf_mask] == wfnsym e, c = kernel (self, h1e, eri, norb, nelec, smult=self.smult, idx_sym=idx_sym, ci0=ci0,