Noncollinear and spin-orbit implementation for k-point Hamiltonian in AFQMC #2734
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…outines and get_psiK to handle noncollinear, still not done with KP ham ops
…pass non-collinear KP input
| @@ -49,7 +49,8 @@ class allocator{ | |||
| bool operator!=(allocator const& o) const{return mp_ != o.mp_;} | |||
| using void_pointer = typename std::pointer_traits<decltype(std::declval<memory_type*>()->allocate(0, 0))>::template rebind<void>; | |||
| pointer allocate(size_type n){ | |||
| return static_cast<pointer>(static_cast<void_pointer>(mp_->allocate(n*sizeof(value_type), alignof(T)))); | |||
| return static_cast<pointer>(static_cast<void_pointer>(mp_->allocate(n*sizeof(value_type), 16))); | |||
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This is a temporary fix until we update multi.
Cuda is incompatible with alignof() for std::complex, so using alignof(T) in general
causes alignment issues when compiled in double precision for gpus.
With 16 all the regular types work fine. (Notice that cudamalloc aligns to 256).
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This only allows for spin dependent one-body Hamiltonian for k-point calculations right? What format is expected in the input wavefunction / hamiltonian. |
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The one body hamiltonian as to be 2M*2M in non-collinear calculations. |
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For the kpoint code this is 2m x 2m right? The HDF5 format doesn't change? |
fdmalone
changed the title
| @@ -49,7 +49,8 @@ class allocator{ | |||
| bool operator!=(allocator const& o) const{return mp_ != o.mp_;} | |||
| using void_pointer = typename std::pointer_traits<decltype(std::declval<memory_type*>()->allocate(0, 0))>::template rebind<void>; | |||
| pointer allocate(size_type n){ | |||
| return static_cast<pointer>(static_cast<void_pointer>(mp_->allocate(n*sizeof(value_type), alignof(T)))); | |||
| return static_cast<pointer>(static_cast<void_pointer>(mp_->allocate(n*sizeof(value_type), 16))); | |||
|
Updating multi is possibly a lot of work. |
Please review the developer documentation
on the wiki of this project that contains help and requirements.
The non-collinear implementation of AFQMC is completed in this PR.
In non-collinear calculations, a spin-orbit hamiltonian is now allowed.
Propagation and energy evaluation are implemented.
Only the k-point hamiltonian (both CPU and GPU) works with non-collinear.
Observables (other than the energy) are not yet enabled with non-collinear.
Future PRs will complete the missing features.
Describe what this PR changes and why. If it closes an issue, link to it here
with a supported keyword.
New feature: Noncollinear and spin-orbit interactions in AFQMC.
Does this introduce a breaking change?
No
What systems has this change been tested on?
Quartz, Lassen. GCC and Clang compilers.
Checklist