From 3f59cb5fbca370024b10be22eb698377e72ddc2e Mon Sep 17 00:00:00 2001 From: edinvay Date: Tue, 2 Jan 2024 19:41:24 +0100 Subject: [PATCH 1/7] linked vampyr to the timeevol branch of evgeniy's fork --- cmake/custom/fetch_mrcpp.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/custom/fetch_mrcpp.cmake b/cmake/custom/fetch_mrcpp.cmake index 517e320..2e2c01b 100644 --- a/cmake/custom/fetch_mrcpp.cmake +++ b/cmake/custom/fetch_mrcpp.cmake @@ -16,9 +16,9 @@ else() FetchContent_Declare(mrcpp QUIET GIT_REPOSITORY - https://github.com/MRChemSoft/mrcpp.git + https://github.com/edinvay/mrcpp.git GIT_TAG - 8107aabe28d6e75f04d66c95a94c157731484eae + one-corner ) set(CMAKE_CXX_COMPILER ${CMAKE_CXX_COMPILER}) From db16c31ef8104178d035286d46bdc844a1ddf43c Mon Sep 17 00:00:00 2001 From: edinvay Date: Tue, 2 Jan 2024 21:45:01 +0100 Subject: [PATCH 2/7] added adaptive constructor --- src/vampyr/operators/convolutions.h | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/vampyr/operators/convolutions.h b/src/vampyr/operators/convolutions.h index 72d8bb6..b243400 100644 --- a/src/vampyr/operators/convolutions.h +++ b/src/vampyr/operators/convolutions.h @@ -135,6 +135,12 @@ void time_evolution_operator(pybind11::module &m) "finest_scale"_a, "imaginary"_a, "max_Jpower"_a = 20) + .def(py::init &, double, double, bool, int>(), + "mra"_a, + "prec"_a, + "time"_a, + "imaginary"_a, + "max_Jpower"_a = 40) .def( "__call__", [](TimeEvolutionOperator<1> &T, FunctionTree<1> *inp) { From 72a5d964ace230615dd76f7e453c805cc13ca6e1 Mon Sep 17 00:00:00 2001 From: edinvay Date: Fri, 13 Sep 2024 11:27:09 +0200 Subject: [PATCH 3/7] added heat operator --- src/vampyr/operators/convolutions.h | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/src/vampyr/operators/convolutions.h b/src/vampyr/operators/convolutions.h index b243400..daf0abc 100644 --- a/src/vampyr/operators/convolutions.h +++ b/src/vampyr/operators/convolutions.h @@ -53,6 +53,7 @@ template 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) { @@ -151,4 +152,26 @@ 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_, ConvolutionOperator<1>>(m, "HeatOperator") + .def(py::init &, double, double>(), + "mra"_a, + "time"_a, + "prec"_a) + .def( + "__call__", + [](HeatOperator<1> &T, FunctionTree<1> *inp) { + auto out = std::make_unique>(inp->getMRA()); + apply<1>(T.getBuildPrec(), *out, T, *inp); + return out; + }, + "inp"_a); +} + } // namespace vampyr From 17074ac46faff1bda1dff6146fe26861bfa05847 Mon Sep 17 00:00:00 2001 From: edinvay Date: Fri, 13 Sep 2024 12:28:22 +0200 Subject: [PATCH 4/7] linked vampyr to the master branch of MRChemSoft/mrcpp --- cmake/custom/fetch_mrcpp.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/custom/fetch_mrcpp.cmake b/cmake/custom/fetch_mrcpp.cmake index 2e2c01b..414c908 100644 --- a/cmake/custom/fetch_mrcpp.cmake +++ b/cmake/custom/fetch_mrcpp.cmake @@ -16,9 +16,9 @@ else() FetchContent_Declare(mrcpp QUIET GIT_REPOSITORY - https://github.com/edinvay/mrcpp.git + https://github.com/MRChemSoft/mrcpp.git GIT_TAG - one-corner + f9e50bae7c28ece70fa0c909e4be7170d406543a ) set(CMAKE_CXX_COMPILER ${CMAKE_CXX_COMPILER}) From 2e51c5774a9e96fa1e3bcb28809755d5eb864ba4 Mon Sep 17 00:00:00 2001 From: edinvay Date: Fri, 13 Sep 2024 12:54:11 +0200 Subject: [PATCH 5/7] added declaration --- src/vampyr/operators/convolutions.h | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/vampyr/operators/convolutions.h b/src/vampyr/operators/convolutions.h index daf0abc..b127b81 100644 --- a/src/vampyr/operators/convolutions.h +++ b/src/vampyr/operators/convolutions.h @@ -7,6 +7,7 @@ #include #include #include +#include #include namespace vampyr { @@ -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 void convolutions(pybind11::module &m) { namespace py = pybind11; From 85ffa0e7c2b62c2a29f2ca7635d322b259048035 Mon Sep 17 00:00:00 2001 From: edinvay Date: Mon, 21 Oct 2024 09:19:17 +0200 Subject: [PATCH 6/7] updated link to mrcpp --- cmake/custom/fetch_mrcpp.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/custom/fetch_mrcpp.cmake b/cmake/custom/fetch_mrcpp.cmake index 414c908..8570ee2 100644 --- a/cmake/custom/fetch_mrcpp.cmake +++ b/cmake/custom/fetch_mrcpp.cmake @@ -16,9 +16,9 @@ else() FetchContent_Declare(mrcpp QUIET GIT_REPOSITORY - https://github.com/MRChemSoft/mrcpp.git + https://github.com/edinvay/mrcpp.git GIT_TAG - f9e50bae7c28ece70fa0c909e4be7170d406543a + d77ca248294aba6c968154ef429070064d4ca4bb ) set(CMAKE_CXX_COMPILER ${CMAKE_CXX_COMPILER}) From 90cb8fe6963b521d3afb82d0f1362aea3b843da3 Mon Sep 17 00:00:00 2001 From: edinvay Date: Mon, 18 Nov 2024 15:49:44 +0100 Subject: [PATCH 7/7] linked vampyr to the main branch --- cmake/custom/fetch_mrcpp.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/custom/fetch_mrcpp.cmake b/cmake/custom/fetch_mrcpp.cmake index 8570ee2..b9a2b0a 100644 --- a/cmake/custom/fetch_mrcpp.cmake +++ b/cmake/custom/fetch_mrcpp.cmake @@ -16,9 +16,9 @@ else() FetchContent_Declare(mrcpp QUIET GIT_REPOSITORY - https://github.com/edinvay/mrcpp.git + https://github.com/MRChemSoft/mrcpp.git GIT_TAG - d77ca248294aba6c968154ef429070064d4ca4bb + e2a8eea2b4c3470aaef16e4156feaa1b0570b5d8 ) set(CMAKE_CXX_COMPILER ${CMAKE_CXX_COMPILER})