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One corner #117

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One corner #117

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3f59cb5
linked vampyr to the timeevol branch of evgeniy's fork
edinvay Jan 2, 2024
db16c31
added adaptive constructor
edinvay Jan 2, 2024
72a5d96
added heat operator
edinvay Sep 13, 2024
17074ac
linked vampyr to the master branch of MRChemSoft/mrcpp
edinvay Sep 13, 2024
2e51c57
added declaration
edinvay Sep 13, 2024
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2 changes: 1 addition & 1 deletion cmake/custom/fetch_mrcpp.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ else()
GIT_REPOSITORY
https://github.com/MRChemSoft/mrcpp.git
GIT_TAG
8107aabe28d6e75f04d66c95a94c157731484eae
f9e50bae7c28ece70fa0c909e4be7170d406543a
)

set(CMAKE_CXX_COMPILER ${CMAKE_CXX_COMPILER})
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31 changes: 31 additions & 0 deletions src/vampyr/operators/convolutions.h
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Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,7 @@
#include <MRCPP/operators/IdentityConvolution.h>
#include <MRCPP/operators/PoissonOperator.h>
#include <MRCPP/operators/TimeEvolutionOperator.h>
#include <MRCPP/operators/HeatOperator.h>
#include <MRCPP/treebuilders/apply.h>

namespace vampyr {
Expand All @@ -15,6 +16,7 @@ void cartesian_convolution(pybind11::module &);
void helmholtz_operator(pybind11::module &);
void poisson_operator(pybind11::module &);
void time_evolution_operator(pybind11::module &m);
void heat_operator(pybind11::module &m);

template <int D> void convolutions(pybind11::module &m) {
namespace py = pybind11;
Expand Down Expand Up @@ -53,6 +55,7 @@ template <int D> void convolutions(pybind11::module &m) {
if constexpr (D == 3) helmholtz_operator(m);
if constexpr (D == 3) poisson_operator(m);
if constexpr (D == 1) time_evolution_operator(m);
if constexpr (D == 1) heat_operator(m);
}

void cartesian_convolution(pybind11::module &m) {
Expand Down Expand Up @@ -135,6 +138,12 @@ void time_evolution_operator(pybind11::module &m)
"finest_scale"_a,
"imaginary"_a,
"max_Jpower"_a = 20)
.def(py::init<const MultiResolutionAnalysis<1> &, double, double, bool, int>(),
"mra"_a,
"prec"_a,
"time"_a,
"imaginary"_a,
"max_Jpower"_a = 40)
.def(
"__call__",
[](TimeEvolutionOperator<1> &T, FunctionTree<1> *inp) {
Expand All @@ -145,4 +154,26 @@ void time_evolution_operator(pybind11::module &m)
"inp"_a);
}


void heat_operator(pybind11::module &m)
{
namespace py = pybind11;
using namespace mrcpp;
using namespace pybind11::literals;

py::class_<HeatOperator<1>, ConvolutionOperator<1>>(m, "HeatOperator")
.def(py::init<const MultiResolutionAnalysis<1> &, double, double>(),
"mra"_a,
"time"_a,
"prec"_a)
.def(
"__call__",
[](HeatOperator<1> &T, FunctionTree<1> *inp) {
auto out = std::make_unique<FunctionTree<1>>(inp->getMRA());
apply<1>(T.getBuildPrec(), *out, T, *inp);
return out;
},
"inp"_a);
}

} // namespace vampyr
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