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https://github.com/triqs/dft_tools
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Automated porting to triqs + meshes + nda
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@ -18,7 +18,7 @@
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* TRIQS. If not, see <http://www.gnu.org/licenses/>.
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* TRIQS. If not, see <http://www.gnu.org/licenses/>.
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*
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*
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*******************************************************************************/
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*******************************************************************************/
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#include <triqs/arrays.hpp>
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#include <nda/nda.hpp>
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#include <iostream>
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#include <iostream>
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#include <complex>
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#include <complex>
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@ -28,8 +28,8 @@
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//#define __TETRA_DEBUG
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//#define __TETRA_DEBUG
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#define __TETRA_ARRAY_VIEW
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#define __TETRA_ARRAY_VIEW
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using triqs::arrays::array;
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using nda::array;
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using triqs::arrays::array_view;
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using nda::array_view;
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/***************************************************
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/***************************************************
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@ -79,12 +79,12 @@ array<double, 2> dos_tetra_weights_3d(array<double, 1> eigk, double en, array<lo
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int ntet; /// Number of tetrahedra
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int ntet; /// Number of tetrahedra
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// Auxiliary variables and loop indices
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// Auxiliary variables and loop indices
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if (first_dim(itt) != NUM_TET_CORNERS + 1)
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if (itt.shape()[0] != NUM_TET_CORNERS + 1)
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{
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{
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TRIQS_RUNTIME_ERROR << " The first dimension of 'itt' must be equal to 5";
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TRIQS_RUNTIME_ERROR << " The first dimension of 'itt' must be equal to 5";
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}
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}
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ntet = second_dim(itt);
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ntet = itt.shape()[1];
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array<double, 2> cti(NUM_TET_CORNERS, ntet); // Corner weights to be returned
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array<double, 2> cti(NUM_TET_CORNERS, ntet); // Corner weights to be returned
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@ -20,16 +20,16 @@
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*******************************************************************************/
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*******************************************************************************/
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#pragma once
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#pragma once
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#include <triqs/arrays.hpp>
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#include <nda/nda.hpp>
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/// DOS of a band by analytical tetrahedron method
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/// DOS of a band by analytical tetrahedron method
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///
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///
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/// Returns corner weights for all tetrahedra for a given band and real energy.
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/// Returns corner weights for all tetrahedra for a given band and real energy.
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triqs::arrays::array<double, 2>
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nda::array<double, 2>
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dos_tetra_weights_3d(triqs::arrays::array_view<double, 1> eigk, /// Band energies for each k-point
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dos_tetra_weights_3d(nda::array_view<double, 1> eigk, /// Band energies for each k-point
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double en, /// Energy at which DOS weights are to be calculated
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double en, /// Energy at which DOS weights are to be calculated
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triqs::arrays::array_view<long, 2> itt /// Tetrahedra defined by k-point indices
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nda::array_view<long, 2> itt /// Tetrahedra defined by k-point indices
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);
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);
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//array<double, 2>
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//array<double, 2>
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//dos_tetra_weights_3d(array<double, 1> eigk, /// Band energies for each k-point
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//dos_tetra_weights_3d(array<double, 1> eigk, /// Band energies for each k-point
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@ -13,7 +13,7 @@ module.add_include("triqs_dft_tools/converters/vasp/dos_tetra3d.hpp")
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# Add here anything to add in the C++ code at the start, e.g. namespace using
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# Add here anything to add in the C++ code at the start, e.g. namespace using
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module.add_preamble("""
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module.add_preamble("""
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#include <triqs/cpp2py_converters/arrays.hpp>
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#include <triqs/cpp2py_converters/arrays.hpp>
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using namespace triqs::arrays;
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using namespace nda;
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""")
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""")
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module.add_function ("array<double,2> dos_tetra_weights_3d (array_view<double,1> eigk, double en, array_view<long,2> itt)", doc = """DOS of a band by analytical tetrahedron method\n\n Returns corner weights for all tetrahedra for a given band and real energy.""")
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module.add_function ("array<double,2> dos_tetra_weights_3d (array_view<double,1> eigk, double en, array_view<long,2> itt)", doc = """DOS of a band by analytical tetrahedron method\n\n Returns corner weights for all tetrahedra for a given band and real energy.""")
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