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qbox-public
Commits
e5fcaffe
Commit
e5fcaffe
authored
Aug 08, 2018
by
Francois Gygi
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Cleanup headers, add assert on basis size (inactive)
parent
c21e9990
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1 changed file
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3 additions
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10 deletions
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-10
ExternalPotential.C
src/ExternalPotential.C
+3
-10
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src/ExternalPotential.C
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e5fcaffe
...
...
@@ -16,14 +16,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//#include <unistd.h>
#include <iostream>
#include <fstream>
#include <cassert>
#include <algorithm>
#include <numeric>
#include <functional>
using
namespace
std
;
#include "Basis.h"
...
...
@@ -130,16 +125,14 @@ void ExternalPotential::update(const ChargeDensity& cd)
basis
.
resize
(
cell
,
cell
,
ecut_
);
FourierTransform
*
vft
=
cd
.
vft
();
// Following assertions are found to cause compatibility issues
// in Qbox-WEST coupling calculations
// assert(basis.np(0)<=vft->np0());
// assert(basis.np(1)<=vft->np1());
// assert(basis.np(2)<=vft->np2());
FourierTransform
ft1
(
basis
,
n_
[
0
],
n_
[
1
],
n_
[
2
]);
vext_read_loc
.
resize
(
ft1
.
np012loc
());
vector
<
complex
<
double
>
>
vext_g
(
basis
.
localsize
());
// check that the basis fits in the vft grid
//assert(basis.fits_in_grid(vft->np0(),vft->np1(),vft->np2()));
FourierTransform
ft2
(
basis
,
vft
->
np0
(),
vft
->
np1
(),
vft
->
np2
());
vext_r_
.
resize
(
ft2
.
np012loc
());
...
...
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