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cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set #6553

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cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set #6553

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44b2136
Fixed the bug in memory statistics
Aug 13, 2025
07a9a23
delete tem Hcontainer to reduce memory usage
zgn-26714 Aug 21, 2025
0a799ba
delete tem hRGintCd to reduce memory usage
zgn-26714 Aug 26, 2025
4640fbf
fix parallel bug
zgn-26714 Aug 30, 2025
e8afb27
Simplify the computational code
zgn-26714 Aug 31, 2025
0af862e
Merge branch 'LTS' of https://github.com/deepmodeling/abacus-develop …
zgn-26714 Sep 16, 2025
67d93e7
improve the serial code
zgn-26714 Sep 16, 2025
e04dce3
fix bug
zgn-26714 Sep 16, 2025
38a365b
Merge branch 'LTS' of https://github.com/deepmodeling/abacus-develop …
zgn-26714 Sep 27, 2025
4350e3d
Perf: support GPU version of cal_force_cc with LCAO basis (#6392)
dzzz2001 Jul 19, 2025
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51 changes: 33 additions & 18 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h"

template <typename T>
Force_Stress_LCAO<T>::Force_Stress_LCAO(Record_adj& ra, const int nat_in) : RA(&ra), f_pw(nat_in), nat(nat_in)
Force_Stress_LCAO<T>::Force_Stress_LCAO(Record_adj& ra, const int nat_in) : RA(&ra), nat(nat_in)
{
}
template <typename T>
Expand Down Expand Up @@ -861,24 +861,39 @@ void Force_Stress_LCAO<T>::calForcePwPart(UnitCell& ucell,
const Structure_Factor& sf)
{
ModuleBase::TITLE("Force_Stress_LCAO", "calForcePwPart");
//--------------------------------------------------------
// local pseudopotential force:
// use charge density; plane wave; local pseudopotential;
//--------------------------------------------------------
f_pw.cal_force_loc(ucell, fvl_dvl, rhopw, locpp.vloc, chr);
//--------------------------------------------------------
// ewald force: use plane wave only.
//--------------------------------------------------------
f_pw.cal_force_ew(ucell, fewalds, rhopw, &sf); // remain problem
#ifdef __CUDA
if(PARAM.inp.device == "gpu")
{
Forces<double, base_device::DEVICE_GPU> f_pw(nat);

//--------------------------------------------------------
// local pseudopotential force:
// use charge density; plane wave; local pseudopotential;
//--------------------------------------------------------
f_pw.cal_force_loc(ucell, fvl_dvl, rhopw, locpp.vloc, chr);
//--------------------------------------------------------
// ewald force: use plane wave only.
//--------------------------------------------------------
f_pw.cal_force_ew(ucell, fewalds, rhopw, &sf); // remain problem

//--------------------------------------------------------
// force due to core correlation.
//--------------------------------------------------------
f_pw.cal_force_cc(fcc, rhopw, chr, locpp.numeric, ucell);
//--------------------------------------------------------
// force due to self-consistent charge.
//--------------------------------------------------------
f_pw.cal_force_scc(fscc, rhopw, vnew, vnew_exist, locpp.numeric, ucell);
} else
#endif
{
Forces<double, base_device::DEVICE_CPU> f_pw(nat);
f_pw.cal_force_loc(ucell, fvl_dvl, rhopw, locpp.vloc, chr);
f_pw.cal_force_ew(ucell, fewalds, rhopw, &sf); // remain problem
f_pw.cal_force_cc(fcc, rhopw, chr, locpp.numeric, ucell);
f_pw.cal_force_scc(fscc, rhopw, vnew, vnew_exist, locpp.numeric, ucell);
}

//--------------------------------------------------------
// force due to core correlation.
//--------------------------------------------------------
f_pw.cal_force_cc(fcc, rhopw, chr, locpp.numeric, ucell);
//--------------------------------------------------------
// force due to self-consistent charge.
//--------------------------------------------------------
f_pw.cal_force_scc(fscc, rhopw, vnew, vnew_exist, locpp.numeric, ucell);
return;
}

Expand Down
1 change: 0 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h
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Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,6 @@ class Force_Stress_LCAO
Record_adj* RA;
Force_LCAO<T> flk;
Stress_Func<double> sc_pw;
Forces<double> f_pw;

void forceSymmetry(const UnitCell& ucell,
ModuleBase::matrix& fcs,
Expand Down
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