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updates from master to deal with super heavy elements #988
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edoapra
merged 26 commits into
nwchemgit:hotfix/release-7-2-0
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edoapra:hotfix/release-7-2-0
Aug 8, 2024
Merged
updates from master to deal with super heavy elements #988
edoapra
merged 26 commits into
nwchemgit:hotfix/release-7-2-0
from
edoapra:hotfix/release-7-2-0
Aug 8, 2024
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Signed-off-by: Jeff Hammond <[email protected]>
Signed-off-by: Jeff Hammond <[email protected]>
Signed-off-by: Jeff Hammond <[email protected]>
Signed-off-by: Jeff Hammond <[email protected]>
Signed-off-by: Jeff Hammond <[email protected]>
Signed-off-by: Jeff Hammond <[email protected]>
Signed-off-by: Jeff Hammond <[email protected]>
there were 4 copies of these in geom.F. this eliminates code duplication. there are now 118 elements instead of 112. i stopped at 118 because 119 and higher do not have 2 character names and thus require more significant refactoring to support. Signed-off-by: Jeff Hammond <[email protected]>
somehow, adding celements to geomP.fh created duplicate symbols in the object files. Signed-off-by: Jeff Hammond <[email protected]>
Signed-off-by: Jeff Hammond <[email protected]>
… avoid nvfortran segfaults
since these have 3-character symbols, we add a 3-character symbol array (similar to the 1-character array special cases) and check that after the full element name and before the 2-character symbol check. we add the first 2 characters of the symbol name to the array of those, which is theoretically unsafe in the event that these are non-unique, but this won't be a problem as long as we check the full name, then the 3 char, then the 2 char. Signed-off-by: Jeff Hammond <[email protected]>
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