Modified MRCI implementation in Molpro and Orca adapters #746
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #746 +/- ##
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+ Coverage 74.50% 74.67% +0.16%
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Files 103 103
Lines 28114 28238 +124
Branches 5827 5858 +31
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+ Hits 20946 21086 +140
+ Misses 5678 5657 -21
- Partials 1490 1495 +5
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| input_template = """***,${label} | ||
| memory,${memory},m; | ||
| memory,Total=${memory},m; |
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The also requires a change to the defaults we use in the settings.
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The memory in settings.py is the max memory the user allowed for troubleshooting purposes (when ARC needs to increase the memory, that is the limit). It shouldn't affect the memory in the input file
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@kfir4444, I think this PR can be merged. Can you take a final look? |
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Module: Parser
Module: Species
Module: trsh
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arc/species/species.py
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| Fragments represented by this species, i.e., as in a VdW well or a TS. | ||
| Entries are atom index lists of all atoms in a fragment, each list represents a different fragment. | ||
| occ (int): The number of occupied orbitals (core + val) from a molpro CCSD sp calc. | ||
| active (dict): The active orbitals. |
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@kfir4444, please take a final look and I'll squash |
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and removed the unused occ attr
scf_energy_initial_iteration was referenced before assignment
and organised other examples into Reactions and Stationary subfolders
MRCI and CASPT2 (RS2C)
| for method in methods: | ||
| if method == 'mp2': | ||
| block += '\n\n%mp2\n RI true\nend' | ||
| elif method == 'casscf': |
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Is there a possibility to perform MRCI without casscf?
| if not os.path.isfile(sp_path): | ||
| raise InputError(f'Could not find file {sp_path}') | ||
| active = dict() | ||
| num_heavy_atoms = sum([1 for symbol in species.get_xyz()['symbols'] if symbol not in ['H', 'D', 'T']]) |
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I think this could be confusing without explicit check for ess.
| if nuclear_charge is None: | ||
| return None | ||
| active_space_electrons = nuclear_charge - species.charge - 2 * num_heavy_atoms | ||
| if (total_closed_shell_orbitals is None) ^ (total_active_orbitals is None): |
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In my opinion, XOR operator makes the code a bit less readable. What do you think?
| break | ||
| if nuclear_charge is None: | ||
| return None | ||
| active_space_electrons = nuclear_charge - species.charge - 2 * num_heavy_atoms |
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Can you go into further details here?
Also changed input file memory to be total instead of per CUP
Added test
Currently testing on the server, do not merge, but comments are welcomed