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Add convolution for psi #6432

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4b770fb
add convolution for psi
A-006 Aug 4, 2025
eab71bb
add change for the npsin_4
A-006 Aug 6, 2025
071a827
add change for gpu
A-006 Aug 13, 2025
40ba7d8
add veff_op
A-006 Aug 13, 2025
62489d6
decrease the memeory use of pw
A-006 Aug 15, 2025
15f906b
change cpu nspin=4 comupte
A-006 Aug 17, 2025
ed64543
add gpu function
A-006 Aug 20, 2025
82b8590
add convolution for nspin_4
A-006 Aug 20, 2025
5e25be9
fix bug in the compiel
A-006 Aug 20, 2025
6eac2b1
add the inlcude file
A-006 Aug 20, 2025
575192a
Merge branch 'develop' into convolution
A-006 Aug 20, 2025
a987eb5
add change
A-006 Aug 27, 2025
34a0728
Merge branch 'develop' into convolution
A-006 Aug 28, 2025
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1 change: 1 addition & 0 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -469,6 +469,7 @@ OBJS_PW=fft_bundle.o\
pw_init.o\
pw_transform.o\
pw_transform_k.o\
pw_transform_convolution.o\

OBJS_RELAXATION=bfgs_basic.o\
relax_driver.o\
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1 change: 1 addition & 0 deletions source/source_basis/module_pw/CMakeLists.txt
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Expand Up @@ -32,6 +32,7 @@ list(APPEND objects
pw_transform.cpp
pw_transform_gpu.cpp
pw_transform_k.cpp
pw_transform_convolution.cpp
module_fft/fft_bundle.cpp
module_fft/fft_cpu.cpp
${FFT_SRC}
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4 changes: 2 additions & 2 deletions source/source_basis/module_pw/module_fft/fft_cuda.cpp
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Expand Up @@ -16,13 +16,13 @@ template <>
void FFT_CUDA<float>::setupFFT()
{
cufftPlan3d(&c_handle, this->nx, this->ny, this->nz, CUFFT_C2C);
resmem_cd_op()(this->c_auxr_3d, this->nx * this->ny * this->nz);
resmem_cd_op()(this->c_auxr_3d, 2*this->nx * this->ny * this->nz);
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why '2' is added here?

}
template <>
void FFT_CUDA<double>::setupFFT()
{
cufftPlan3d(&z_handle, this->nx, this->ny, this->nz, CUFFT_Z2Z);
resmem_zd_op()(this->z_auxr_3d, this->nx * this->ny * this->nz);
resmem_zd_op()(this->z_auxr_3d, 2*this->nx * this->ny * this->nz);
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why '2' is added here?

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The error has been fixed.

}
template <>
void FFT_CUDA<float>::cleanFFT()
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92 changes: 90 additions & 2 deletions source/source_basis/module_pw/pw_basis_k.h
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Expand Up @@ -158,7 +158,6 @@ class PW_Basis_K : public PW_Basis
const int ik,
const bool add = false,
const FPTYPE factor = 1.0) const; // in:(nz, ns) ; out(nplane,nx*ny)

#endif

template <typename FPTYPE, typename Device>
Expand All @@ -176,7 +175,6 @@ class PW_Basis_K : public PW_Basis
const bool add = false,
const FPTYPE factor = 1.0) const; // in:(nz, ns) ; out(nplane,nx*ny)


template <typename TK,
typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_CPU>::value, int>::type = 0>
Expand Down Expand Up @@ -245,7 +243,97 @@ class PW_Basis_K : public PW_Basis
{
this->recip2real_gpu(in, out, ik, add, factor);
}
template <typename FPTYPE, typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_GPU>::value, int>::type = 0>
void convolution(const int ik,
const int size,
const FPTYPE* input,
const typename GetTypeReal<FPTYPE>::type* input1,
FPTYPE* output,
const bool add = false,
const typename GetTypeReal<FPTYPE>::type factor =1.0) const
{
this->convolution_gpu(ik, size,input, input1, output, add, factor);
}
template <typename FPTYPE, typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_CPU>::value, int>::type = 0>
void convolution(const int ik,
const int size,
const int max_npw,
const FPTYPE* input,
FPTYPE* tmp,
FPTYPE* input1,
FPTYPE* output,
const bool add =false,
const typename GetTypeReal<FPTYPE>::type factor =1.0) const
{
this->convolution_cpu(ik, size, max_npw,input, tmp, input1, output ,add,factor);
}

template <typename FPTYPE, typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_GPU>::value, int>::type = 0>
void convolution(const int ik,
const int size,
const int max_npw,
const FPTYPE* input,
FPTYPE* tmp,
FPTYPE* input1,
FPTYPE* output,
const bool add=false,
const typename GetTypeReal<FPTYPE>::type factor =1.0) const
{
this->convolution_gpu(ik, size, max_npw,input, tmp, input1, output ,add ,factor);
}
template <typename FPTYPE, typename Device,
typename std::enable_if<std::is_same<Device, base_device::DEVICE_CPU>::value, int>::type = 0>
void convolution(const int ik,
const int size,
const FPTYPE* input,
const typename GetTypeReal<FPTYPE>::type* input1,
FPTYPE* output,
const bool add = false,
const typename GetTypeReal<FPTYPE>::type factor =1.0) const
{
this->convolution_cpu(ik, size, input, input1, output, add, factor);
}
template <typename FPTYPE>
void convolution_cpu(const int ik,
const int size,
const std::complex<FPTYPE>* input,
const FPTYPE* input1,
std::complex<FPTYPE>* output,
const bool add = false,
const FPTYPE factor = 1.0) const;

template <typename FPTYPE>
void convolution_gpu(const int ik,
const int size,
const std::complex<FPTYPE>* input,
const FPTYPE* input1,
std::complex<FPTYPE>* output,
const bool add = false,
const FPTYPE factor = 1.0) const;
template <typename FPTYPE>
void convolution_cpu(const int ik,
const int size,
const int max_npw,
const std::complex<FPTYPE>* input,
std::complex<FPTYPE>* tmp,
std::complex<FPTYPE>* input1,
std::complex<FPTYPE>* output,
const bool add = false,
const FPTYPE factor = 1.0) const;

template <typename FPTYPE>
void convolution_gpu(const int ik,
const int size,
const int max_npw,
const std::complex<FPTYPE>* input,
std::complex<FPTYPE>* tmp,
std::complex<FPTYPE>* input1,
std::complex<FPTYPE>* output,
const bool add = false,
const FPTYPE factor = 1.0) const;
public:
//operator:
//get (G+K)^2:
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5 changes: 2 additions & 3 deletions source/source_basis/module_pw/pw_basis_sup.cpp
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Expand Up @@ -412,8 +412,7 @@ void PW_Basis_Sup::get_ig2isz_is2fftixy(
{
int z = iz;
if (z < 0) {
z += this->nz;
}
z += this->nz;}
if (!found[ixy * this->nz + z])
{
found[ixy * this->nz + z] = true;
Expand All @@ -422,7 +421,7 @@ void PW_Basis_Sup::get_ig2isz_is2fftixy(
pw_filled++;
if (xprime && ixy / fftny == 0) {
ng_xeq0++;
}
}
}
}
}
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