explicitly instantiate CrystalLattice simplify initialization#5341
explicitly instantiate CrystalLattice simplify initialization#5341prckent merged 6 commits intoQMCPACK:developfrom
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add accessors to facilitate encapsulation and full precision lattices
| #define OHMMS_CRYSTALLATTICE_H | ||
| #include <limits> | ||
| #include <iostream> | ||
| #include <OhmmsData/Libxml2Doc.h> |
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I couldn't successfully forward declare xmlNodePtr. This is needed to support the factory function I use instead of the stateful LatticeParser in later PR's.
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I didn't mean using forward declare. I cannot find any use of xmlNodePtr under src/Particle/Lattice and thus feel the actual consumer of xmlNodePtr should have the include line.
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That causes the include to basically always be included before CrystalLattice.h, I did the right thing and figured out how to foward declare it.
| void print(std::ostream&, int level = 2) const; | ||
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| // Allow assignment operator between say T=double and T=float | ||
| template<class TT, unsigned DD> |
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Should the dimension be just D?
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You can't partially specialize a class friend. So as soon as this stops being a struct and we stop direct access to lattice internals. The assignment operator becomes harder to write and dependent on accessors.
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Dropped attempt to set ground work to kill .set. For the need for a fully defined xmlNodePtr and a non specialized friend definition, these are both stepping stones. The knowledge of xmlNodePtr will disappear once LatticeInput exists, and the alternate precision friend class can disappear once there are no reduced precision lattices in the code.
| void print(std::ostream&, int level = 2) const; | ||
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| // Allow assignment operator between say T=double and T=float | ||
| template<class TT, unsigned DD> |
There was a problem hiding this comment.
You can't partially specialize a class friend. So as soon as this stops being a struct and we stop direct access to lattice internals. The assignment operator becomes harder to write and dependent on accessors.
| #define OHMMS_CRYSTALLATTICE_H | ||
| #include <limits> | ||
| #include <iostream> | ||
| #include <OhmmsData/Libxml2Doc.h> |
There was a problem hiding this comment.
I couldn't successfully forward declare xmlNodePtr. This is needed to support the factory function I use instead of the stateful LatticeParser in later PR's.
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Test this please |
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Test this please |
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@ye-luo suggestion this works as a separate PR.
Build and link CrystalLattice once as opposed to repeatedly due to including implementation into header.
Add accessors to facilitate encapsulation and full precision lattices.
this supports #5327
What type(s) of changes does this code introduce?
Delete the items that do not apply
Does this introduce a breaking change?
What systems has this change been tested on?
sdgx server
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
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