Overlap PR3 - Bulk of SCF cleanup #175
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ramirezfranciscof
commented
Jan 30, 2018
- Reorganized the content of obtain_new_P so that it is no longer a necessary structure.
- Variable cleanup inside SCF: xnano, znano, some rmmXX, etc.
- Procedure cleanup inside SCF: externalized some details of the implementation of ECP and cubegen; reorganized together dovv (soon to be fockbias); eliminated dipole moment final calculation.
Also, separated the "modification" of non diagonal terms in density mat that makes it STOP BEING THE DENSITY MATRIX in order to make it more compatible with RMM. This needs to be one of the first things to fix.
clearer and more compact so there was no need to have this as a different subroutine. Maybe a different grouping of subroutines may be appropriate, but I suggest to do it after further eliminiation of RMM.
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(2) Eliminated rmm5, rmm13 and rmm15 from SCF (where no longer used anywhere). (3) Eliminated other unused variables and re-formated variable declarations.
- externalized procedures of ECP_mod (tested using ECP tests). - externalized procedures of cubegen (not tested, there are currently no test for these). - reorganized together dovv code. - removed dipole moment calculation from inside of SCF. - minor format adjustments.
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fedepedron
approved these changes
Jan 31, 2018
|
DUDE! look at the title you use when you make the merges. I'll see if I can ammend it. |
ramirezfranciscof
pushed a commit
that referenced
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Feb 1, 2018
* Reorganized the content of obtain_new_P so that it is no longer a necessary structure. * Variable cleanup inside SCF: xnano, znano, some rmmXX, etc. * Procedure cleanup inside SCF: externalized some details of the implementation of ECP and cubegen; reorganized together dovv (soon to be fockbias); eliminated dipole moment final calculation.
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