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Fix: disable four rarely used functionals which involves the laplacian of rho #5392

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Nov 2, 2024
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Fix: disable four rarely used functionals which involves the laplacian of rho #5392

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20 changes: 20 additions & 0 deletions source/module_hamilt_general/module_xc/xc_functional_libxc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -11,10 +11,30 @@
#include <xc.h>

#include <vector>
bool xc_with_laplacian(const std::string& xc_func_in)
{
// see Pyscf: https://github.com/pyscf/pyscf/blob/master/pyscf/dft/libxc.py#L1062
// ABACUS issue: https://github.com/deepmodeling/abacus-develop/issues/5372
const std::vector<std::string> not_supported = {
"MGGA_XC_CC06", "MGGA_C_CS", "MGGA_X_BR89", "MGGA_X_MK00"};
for (const std::string& s : not_supported)
{
if (xc_func_in.find(s) != std::string::npos)
{
return true;
}
}
return false;
}

std::pair<int,std::vector<int>> XC_Functional_Libxc::set_xc_type_libxc(std::string xc_func_in)
{
// determine the type (lda/gga/mgga)
if (xc_with_laplacian(xc_func_in))
{
ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc",
"XC Functional involving Laplacian of rho is not implemented.");
}
int func_type; //0:none, 1:lda, 2:gga, 3:mgga, 4:hybrid lda/gga, 5:hybrid mgga
func_type = 1;
if(xc_func_in.find("GGA") != std::string::npos) { func_type = 2; }
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