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Integral refactoring #237

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6 of 7 tasks
fedepedron opened this issue Jul 25, 2018 · 4 comments
Open
6 of 7 tasks

Integral refactoring #237

fedepedron opened this issue Jul 25, 2018 · 4 comments

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@fedepedron
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fedepedron commented Jul 25, 2018

I open this issue for the sake of bookkeeping the process started with #216 and #236. These are, I believe, the steps to be taken:

  • Refactor int1 and int1G
  • Refactor int2, int3lu, int3mem
  • Refactor int2G and int3G (THE HORROR)
  • Refactor intsol and intfld
  • Refactor intSG and intsolG
  • Either move all basis set data (nuc, a, c, d, ncont, nshell, norm) to the faint_module or create a basis_data module to keep these separately.
  • Mask aint cpu/gpu usage in outer routines.
@ramirezfranciscof
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Doesn't the basis_data module already exist? Probably doesn't have all the information though...

@fedepedron
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Yeah, I believe it was one of those modules that were like, deprecated from the craddle. Like liosubs I think.

@ramirezfranciscof
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ramirezfranciscof commented Jul 26, 2018

I believe it was one of those modules that were like, deprecated from the craddle

How dare you!

Nah, I'm pretty sure that I use it to calculate the integrals for the forces of ehrenfest.

EDIT: Now because you said that I'm going to mess all over your tick boxes...

@fedepedron
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fedepedron commented Jul 26, 2018

I'm going to mess all over your tick boxes...

You monster!

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