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Fix: Support pseudopotential with dense grid #3678

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merged 8 commits into from
Mar 8, 2024
Merged

Fix: Support pseudopotential with dense grid #3678

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6b69cdf
<Fix> Fix the "Error: xhegvd failed!" when running KSDFT with al_lps.cpi
sunliang98 Mar 4, 2024
255d284
<TEST> Add two integrate tests for LPS
sunliang98 Mar 4, 2024
340e42a
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
sunliang98 Mar 4, 2024
2eccfc1
<Fix> Correct the atom label read from BLPS
sunliang98 Mar 5, 2024
e2c6374
Merge branch 'develop' into lps
sunliang98 Mar 5, 2024
405b25a
<Test> Update BLPS part of read_pp_test.cpp
sunliang98 Mar 5, 2024
c92cd48
Merge branch 'develop' into lps
sunliang98 Mar 5, 2024
f713b42
Merge branch 'develop' into lps
sunliang98 Mar 8, 2024
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2 changes: 1 addition & 1 deletion source/module_cell/pseudo.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -100,7 +100,7 @@ void pseudo::set_pseudo_h(const Pseudopot_upf &upf)

// mohan update 2021-02-22
// max number of points in the atomic radial mesh
int ndmx = 2000;
int ndmx = 200000;
if (this->mesh > ndmx)
{
std::cout << "\n set_pseudo_h, too many grid points,";
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12 changes: 12 additions & 0 deletions source/module_cell/read_pp_blps.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,6 @@
#include "read_pp.h"
#include "module_base/atom_in.h"
#include "module_base/element_name.h"

int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs)
{
Expand Down Expand Up @@ -37,6 +39,16 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs)
this->zp = static_cast<int>(zion);
ifs.ignore(300, '\n');

atom_in ai;
for (auto each_type: ModuleBase::element_name)
{
if (zatom == ai.atom_Z[each_type])
{
this->psd = each_type;
break;
}
}

int pspcod, pspxc, lloc, r2well;
ifs >> pspcod >> pspxc >> this->lmax >> lloc >> this->mesh >> r2well;

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2 changes: 1 addition & 1 deletion source/module_cell/test/read_pp_test.cpp
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Expand Up @@ -494,7 +494,7 @@ TEST_F(ReadPPTest, BLPS)
EXPECT_FALSE(upf->tvanp);
EXPECT_FALSE(upf->has_so);
EXPECT_EQ(upf->nbeta,0);
EXPECT_EQ(upf->psd,"Silicon");
EXPECT_EQ(upf->psd,"Si");
EXPECT_EQ(upf->zp,4);
EXPECT_EQ(upf->lmax,0);
EXPECT_EQ(upf->mesh,1601);
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12 changes: 9 additions & 3 deletions source/module_elecstate/module_charge/charge.cpp
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Expand Up @@ -360,9 +360,15 @@ void Charge::atomic_rho(const int spin_number_need,
rhoatm[ir] = atom->ncpp.rho_at[ir] / ModuleBase::FOUR_PI / r2;
}
rhoatm[0]
= pow((rhoatm[2] / rhoatm[1]), 1. / (atom->ncpp.r[2] - atom->ncpp.r[1])); // zws add
rhoatm[0] = pow(rhoatm[0], atom->ncpp.r[1]);
rhoatm[0] = rhoatm[1] / rhoatm[0];
= pow((rhoatm[2] / rhoatm[1]), atom->ncpp.r[1] / (atom->ncpp.r[2] - atom->ncpp.r[1])); // zws add, sunliang updated 2024-03-04
if (rhoatm[0] < 1e-12)
{
rhoatm[0] = rhoatm[1];
}
else
{
rhoatm[0] = rhoatm[1] / rhoatm[0];
}

double charge = 0.0;
ModuleBase::Integral::Simpson_Integral(atom->ncpp.msh,
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