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Add Builtin LDA Electron-Proton Correlation Functionals #38

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merged 12 commits into from
May 3, 2024
Merged

Add Builtin LDA Electron-Proton Correlation Functionals #38

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8412b79
first commit
aodongliu Apr 26, 2024
acbbe59
grabbed lda epcs from libxc
aodongliu Apr 27, 2024
63aab83
add epc functional options
aodongliu Apr 27, 2024
840403f
enable more epc interface
aodongliu Apr 27, 2024
33f139c
added is_epc check and start generating tests
aodongliu May 2, 2024
a6dd7c4
attemp to add tests for epc lda functionals
aodongliu May 2, 2024
b0a473d
Remove unwanted changes
aodongliu May 2, 2024
061e676
skip ground truth comparison for epc functionals and allow is_epc tra…
aodongliu May 3, 2024
d6d552b
Update generate_primitive_kernels.py
aodongliu May 3, 2024
43af2c1
change epc checking logic in tests
aodongliu May 3, 2024
d29994c
check if spin is polarized before constructing epc kernel
aodongliu May 3, 2024
05621b8
pre libxc7 epc=false
aodongliu May 3, 2024
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4 changes: 2 additions & 2 deletions src/libxc.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -231,8 +231,8 @@ bool LibxcKernelImpl::is_polarized_() const noexcept {
}

bool LibxcKernelImpl::is_epc_() const noexcept {
//EXCHCXX_BOOL_CHECK("Libxc EPC Wrapper NYI", false);
return false;
int xcNumber = xc_info()->number;
return xcNumber == 328 or xcNumber == 329 or xcNumber == 330 or xcNumber or 331;
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}


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39 changes: 29 additions & 10 deletions test/xc_kernel_test.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -769,9 +769,8 @@ void compare_libxc_builtin( TestInterface interface, EvalType evaltype,

const int npts = npts_lda;

XCKernel func_builtin( Backend::builtin, kern, polar );
if( func_builtin.is_epc() ) return;
XCKernel func_libxc ( Backend::libxc, kern, polar );
XCKernel func_builtin( Backend::builtin, kern, polar );


const int len_rho = func_libxc.rho_buffer_len( npts );
Expand Down Expand Up @@ -902,20 +901,25 @@ void compare_libxc_builtin( TestInterface interface, EvalType evaltype,
TEST_CASE( "Builtin Corectness Test", "[xc-builtin]" ) {

SECTION( "Unpolarized Regular Eval : EXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC, EvalType::Regular,
kern, Spin::Unpolarized );
}
}

SECTION( "Unpolarized Regular Eval : EXC + VXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC_VXC, EvalType::Regular,
kern, Spin::Unpolarized );
}
}

SECTION( "Unpolarized Small Eval : EXC" ) {
for( auto kern : builtin_supported_kernels ) {
if(is_unstable_small(kern)) continue;
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC, EvalType::Small,
kern, Spin::Unpolarized );
}
Expand All @@ -924,21 +928,26 @@ TEST_CASE( "Builtin Corectness Test", "[xc-builtin]" ) {
SECTION( "Unpolarized Small Eval : EXC + VXC" ) {
for( auto kern : builtin_supported_kernels ) {
if(is_unstable_small(kern)) continue;
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC_VXC, EvalType::Small,
kern, Spin::Unpolarized );
}
}

SECTION( "Unpolarized Zero Eval : EXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC, EvalType::Zero,
kern, Spin::Unpolarized );
}
}

SECTION( "Unpolarized Zero Eval : EXC + VXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC_VXC, EvalType::Zero,
kern, Spin::Unpolarized );
}
}


Expand All @@ -947,20 +956,25 @@ TEST_CASE( "Builtin Corectness Test", "[xc-builtin]" ) {


SECTION( "Polarized Regular Eval : EXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC, EvalType::Regular,
kern, Spin::Polarized );
}
}

SECTION( "Polarized Regular Eval : EXC + VXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC_VXC, EvalType::Regular,
kern, Spin::Polarized );
}
}

SECTION( "Polarized Small Eval : EXC" ) {
for( auto kern : builtin_supported_kernels ) {
if(is_unstable_small(kern)) continue;
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC, EvalType::Small,
kern, Spin::Polarized );
}
Expand All @@ -969,21 +983,26 @@ TEST_CASE( "Builtin Corectness Test", "[xc-builtin]" ) {
SECTION( "Polarized Small Eval : EXC + VXC" ) {
for( auto kern : builtin_supported_kernels ) {
if(is_unstable_small(kern)) continue;
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC_VXC, EvalType::Small,
kern, Spin::Polarized );
}
}

SECTION( "Polarized Zero Eval : EXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC, EvalType::Zero,
kern, Spin::Polarized );
}
}

SECTION( "Polarized Zero Eval : EXC + VXC" ) {
for( auto kern : builtin_supported_kernels )
for( auto kern : builtin_supported_kernels ) {
if(is_epc(kern)) continue;
compare_libxc_builtin( TestInterface::EXC_VXC, EvalType::Zero,
kern, Spin::Polarized );
}
}

}
Expand Down