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Update from task 6d8f7325-c6de-476c-9b3a-9c870080b8c5 #1

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Update from task 6d8f7325-c6de-476c-9b3a-9c870080b8c5 #1

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89 changes: 62 additions & 27 deletions .gitignore
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Original file line number Diff line number Diff line change
@@ -1,29 +1,64 @@
/build*
build_info.h
bin
obj
```
# Compiled and build artifacts
*.o
OUT.*
log.txt
result.out
*.dat
.DS_Store
.cache
.vscode
html
*.obj
*.exe
*.dll
*.so
*.a
*.out

# Dependencies
node_modules/
venv/
.venv/
__pycache__/
.mypy_cache/
.pytest_cache/
target/
.gradle/

# Logs and temp files
*.log
STRU_READIN_ADJUST.cif
*.egg
*.egg-info
build
dist
.idea
time.json
*.pyc
__pycache__
abacus.json
*.npy
toolchain/install/
toolchain/abacus_env.sh
.trae
compile_commands.json
*.tmp
*.swp
*.swo

# Environment
.env
.env.local
*.env.*

# Editors
.vscode/
.idea/

# System files
.DS_Store
Thumbs.db

# Coverage
coverage/
htmlcov/
.coverage

# Compressed files
*.zip
*.gz
*.tar
*.tgz
*.bz2
*.xz
*.7z
*.rar
*.zst
*.lz4
*.lzh
*.cab
*.arj
*.rpm
*.deb
*.Z
*.lz
*.lzo
```
39 changes: 20 additions & 19 deletions source/source_pw/module_pwdft/op_pw_proj.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -58,6 +58,24 @@ void OnsiteProj<OperatorPW<T, Device>>::init(const int ik_in)
onsite_p->tabulate_atomic(ik_in);
this->tnp = onsite_p->get_tot_nproj();

if(this->has_delta_spin && !this->init_delta_spin)
{
this->init_delta_spin = true;
//prepare ip_iat and lambda_coeff
resmem_int_op()(this->ip_iat, onsite_p->get_tot_nproj());
resmem_complex_op()(this->lambda_coeff, this->ucell->nat * 4);
std::vector<int> ip_iat0(onsite_p->get_tot_nproj());
int ip0 = 0;
for(int iat=0;iat<this->ucell->nat;iat++)
{
for(int ip=0;ip<onsite_p->get_nh(iat);ip++)
{
ip_iat0[ip0++] = iat;
}
}
syncmem_int_h2d_op()(this->ip_iat, ip_iat0.data(), onsite_p->get_tot_nproj());
}

if(this->next_op != nullptr)
{
this->next_op->init(ik_in);
Expand Down Expand Up @@ -130,25 +148,9 @@ void OnsiteProj<OperatorPW<T, Device>>::cal_ps_delta_spin(const int npol, const
}
setmem_complex_op()(this->ps, 0, tnp * m);

if(!this->init_delta_spin)
{
this->init_delta_spin = true;
//prepare ip_iat and lambda_coeff
resmem_int_op()(this->ip_iat, onsite_p->get_tot_nproj());
resmem_complex_op()(this->lambda_coeff, this->ucell->nat * 4);
std::vector<int> ip_iat0(onsite_p->get_tot_nproj());
int ip0 = 0;
for(int iat=0;iat<this->ucell->nat;iat++)
{
for(int ip=0;ip<onsite_p->get_nh(iat);ip++)
{
ip_iat0[ip0++] = iat;
}
}
syncmem_int_h2d_op()(this->ip_iat, ip_iat0.data(), onsite_p->get_tot_nproj());
}

// prepare array of nh_iat and lambda_array to pass to the onsite_ps_op operator
spinconstrain::SpinConstrain<std::complex<double>>& sc = spinconstrain::SpinConstrain<std::complex<double>>::getScInstance();
auto& lambda = sc.get_sc_lambda();
std::vector<std::complex<double>> tmp_lambda_coeff(this->ucell->nat * 4);
for(int iat=0;iat<this->ucell->nat;iat++)
{
Expand All @@ -158,7 +160,6 @@ void OnsiteProj<OperatorPW<T, Device>>::cal_ps_delta_spin(const int npol, const
tmp_lambda_coeff[iat * 4 + 3] = std::complex<double>(-1 * lambda[iat][2], 0.0);
}
syncmem_complex_h2d_op()(this->lambda_coeff, tmp_lambda_coeff.data(), this->ucell->nat * 4);
// TODO: code block above should be moved to the init function

hamilt::onsite_ps_op<Real, Device>()(
this->ctx, // device context
Expand Down
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