SH: ignore_state for MOLPRO-SH#132
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danielhollas merged 2 commits intomasterfrom May 19, 2022
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@@ Coverage Diff @@
## master #132 +/- ##
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+ Coverage 94.32% 94.38% +0.05%
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Files 42 42
Lines 5864 5873 +9
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+ Hits 5531 5543 +12
+ Misses 333 330 -3
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suchanj
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ignore_state SH option is useful e.g. to ignore ground state when running TDDFT dynamics. Currently I am using it to ignore the third state in the ethylene SA3-CAS(2,2) dynamics. For some reason, I originally implemented this option only in the tera SH interface. Here I move it so it is available to MOLPRO-SH as well.
TODO: write a test for this functionality.
TODO: Check that initial_state /= ignore_state