Refactor: move functions with libxc in class XC_Functional to namespace XC_Functional_Libxc
#5064
Conversation
PeizeLin
force-pushed
the
refactor_libxc
branch
from
156b1f4
to
435e5bb
Compare
…ce XC_Functional_Libxc
PeizeLin
force-pushed
the
refactor_libxc
branch
from
435e5bb
to
18fd6ac
Compare
| const double &rhoup, const double &rhodw, | ||
| double &exc, double &vxcup, double &vxcdw) | ||
| { | ||
| double e, vup, vdw; |
There was a problem hiding this comment.
initialize the variables
| double *rho_ud, *vxc_ud; | ||
| exc = vxcup = vxcdw = 0.0; | ||
|
|
||
| rho_ud = new double[2]; |
There was a problem hiding this comment.
will it be possible to use std::vector instead of new and delete?
| grho[1] = gdr1 * gdr2; | ||
| grho[2] = gdr2.norm2(); | ||
|
|
||
| const double rho_threshold = 1E-6; |
There was a problem hiding this comment.
what are the reasons to choose these thresholds?
There was a problem hiding this comment.
I don't know. It's just moved from the old files.
| #include <tuple> | ||
| #include <vector> | ||
|
|
||
| class Charge; |
There was a problem hiding this comment.
I think this is just a declaration to avoid the "error: unknown type name 'Charge'" error when compiling, as the following functions in this file need this as a parameter type.
There was a problem hiding this comment.
For the function parameter which is just a pointer Charge* or a reference Charge&, it's better to write class Charge before the function instead of #include "charge.h" in the header files.
|
@mohanchen points out some problems in the previous code. This PR writes nothing new but moves them to new files. |
Fixed. |
PeizeLin
force-pushed
the
refactor_libxc
branch
6 times, most recently
from
efb888b
to
f80f5a8
Compare
PeizeLin
force-pushed
the
refactor_libxc
branch
from
f80f5a8
to
35d90df
Compare
PeizeLin
force-pushed
the
refactor_libxc
branch
from
5b07407
to
37cd5d0
Compare
PeizeLin
force-pushed
the
refactor_libxc
branch
2 times, most recently
from
549180d
to
2d49c3d
Compare
| if(func.info->kind==XC_CORRELATION) | ||
| { | ||
| if ( rho[0]<rho_threshold || sqrt(std::abs(grho[0]))<grho_threshold ) | ||
| sgn[0] = 0.0; | ||
| if ( rho[1]<rho_threshold || sqrt(std::abs(grho[2]))<grho_threshold ) | ||
| sgn[1] = 0.0; | ||
| } | ||
|
|
||
| double s = 0.0; | ||
| std::vector<double> v1xc(2), v2xc(3), v3xc(2), lapl(2), vlapl(2); |
There was a problem hiding this comment.
I suggest not use std::vector or new/delete for these variables which should be allocated on stack memory!
PeizeLin
force-pushed
the
refactor_libxc
branch
2 times, most recently
from
550839b
to
31cdc4c
Compare
No description provided.