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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 +/- ##
==========================================
+ 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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Thanks @alongd!
Please see the following comments
@kfir4444, I think this PR can be merged. Can you take a final look? |
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Looks good, thanks!
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the active space for the MRCI calculation. If the subsequent job is spawned in Orca, the active space will be used. | ||
If the subsequent MRCI job is spawned in Molpro, the entire space is currently considered (the active space is not | ||
determined explicitly). It is therefore recommended to set the ``levels_ess`` dict in settings to that "MRCI" jobs | ||
will be executed in Orca, and "F12" and "CCSD" jobs will be executed in Molpro. |
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Missing- explain how to ARC chooses the active space?
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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Please elaborate
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)
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