Skip to content

Commit 01b5cd9

Browse files
babbushjarrodmcc
authored andcommitted
Revert "Update CC amplitude loading (#8)" (#9)
This reverts commit 38768ff until main FermiLib is updated to match.
1 parent 38768ff commit 01b5cd9

File tree

2 files changed

+7
-4
lines changed

2 files changed

+7
-4
lines changed

fermilibpluginpsi4/_psi4_conversion_functions.py

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -253,4 +253,8 @@ def beta_unoccupied(i):
253253
alpha_unoccupied(b),
254254
alpha_occupied(j)] = value / 2.
255255

256-
return single_amplitudes, double_amplitudes
256+
# Package into InteractionOperator.
257+
molecule = InteractionOperator(0.0,
258+
single_amplitudes,
259+
double_amplitudes)
260+
return molecule

fermilibpluginpsi4/_psi4_template

Lines changed: 2 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -225,11 +225,10 @@ if &run_ccsd:
225225

226226
# Merge CC amplitudes into molecule by parsing
227227
psi_filename = outfile_name()
228-
single_amplitudes, double_amplitudes = parse_psi4_ccsd_amplitudes(
228+
ccsd_amplitudes = parse_psi4_ccsd_amplitudes(
229229
2 * molecule.n_orbitals,
230230
molecule.get_n_alpha_electrons(),
231231
molecule.get_n_beta_electrons(),
232232
psi_filename)
233-
molecule.ccsd_single_amps = single_amplitudes
234-
molecule.ccsd_double_amps = double_amplitudes
233+
molecule.ccsd_amplitudes = ccsd_amplitudes
235234
molecule.save()

0 commit comments

Comments
 (0)