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Fixing problem for running meta functionals with kinetic energy density mixed #6071

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Merged
merged 1 commit into from
Mar 28, 2025
Merged

Fixing problem for running meta functionals with kinetic energy density mixed #6071

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32 changes: 16 additions & 16 deletions source/module_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -106,21 +106,6 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
//! 1) initialize "before_all_runniers" in ESolver_FP
ESolver_FP::before_all_runners(ucell, inp);

//! 2) setup the charge mixing parameters
p_chgmix->set_mixing(PARAM.inp.mixing_mode,
PARAM.inp.mixing_beta,
PARAM.inp.mixing_ndim,
PARAM.inp.mixing_gg0,
PARAM.inp.mixing_tau,
PARAM.inp.mixing_beta_mag,
PARAM.inp.mixing_gg0_mag,
PARAM.inp.mixing_gg0_min,
PARAM.inp.mixing_angle,
PARAM.inp.mixing_dmr,
ucell.omega,
ucell.tpiba);
p_chgmix->init_mixing();

/// PAW Section
#ifdef USE_PAW
if (PARAM.inp.use_paw)
Expand Down Expand Up @@ -201,7 +186,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
#endif
/// End PAW

//! 4) it has been established that
//! 3) it has been established that
// xc_func is same for all elements, therefore
// only the first one if used
if (PARAM.inp.use_paw)
Expand All @@ -214,6 +199,21 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
}
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL");

//! 4) setup the charge mixing parameters
p_chgmix->set_mixing(PARAM.inp.mixing_mode,
PARAM.inp.mixing_beta,
PARAM.inp.mixing_ndim,
PARAM.inp.mixing_gg0,
PARAM.inp.mixing_tau,
PARAM.inp.mixing_beta_mag,
PARAM.inp.mixing_gg0_mag,
PARAM.inp.mixing_gg0_min,
PARAM.inp.mixing_angle,
PARAM.inp.mixing_dmr,
ucell.omega,
ucell.tpiba);
p_chgmix->init_mixing();

//! 5) ESolver depends on the Symmetry module
// symmetry analysis should be performed every time the cell is changed
if (ModuleSymmetry::Symmetry::symm_flag == 1)
Expand Down
37 changes: 37 additions & 0 deletions tests/integrate/218_NO_mixing_tau/INPUT
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@@ -0,0 +1,37 @@
INPUT_PARAMETERS RUNNING ABACUS-DFT

#Parameters (1.General)
suffix autotest # suffix of OUTPUT DIR
nspin 2 # 1/2/4 4 for SOC
symmetry 0 # 0/1 1 for open, default
esolver_type ksdft # ksdft, ofdft, sdft, tddft, lj, dp
dft_functional MGGA_X_R2SCAN+MGGA_C_R2SCAN # same as upf file, can be lda/pbe/scan/hf/pbe0/hse
ks_solver genelpa # default for ksdft-lcao
vdw_method none # d3 , d3_bj, none
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB

#Parameters (2.Iteration)
calculation scf # scf relax cell-relax md
ecutwfc 20
scf_thr 1e-7
printe 1
#Parameters (3.Basis)
basis_type lcao # lcao or pw
gamma_only 1 # 0/1, replace KPT

#Parameters (4.Smearing)
smearing_method cold # mp/gaussian/cold/fixed
smearing_sigma 0.008 # Rydberg

nx 3
ny 3
nz 3

#Parameters (5.Mixing)
mixing_type broyden # pulay/broyden
mixing_ndim 20
mixing_beta 0.4 # for metal: 0.05-0.4
mixing_gg0 1.0 # only for metal
mixing_tau true

4 changes: 4 additions & 0 deletions tests/integrate/218_NO_mixing_tau/KPT
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@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
1 1 1 0 0 0
21 changes: 21 additions & 0 deletions tests/integrate/218_NO_mixing_tau/STRU
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@@ -0,0 +1,21 @@
ATOMIC_SPECIES
C 12.011 C.LDA.UPF

NUMERICAL_ORBITAL
C_gga_8au_100Ry_2s2p1d.orb

LATTICE_CONSTANT
1.889726

LATTICE_VECTORS
1.5000000000 0.0000000000 0.0000000000 #latvec1
0.0000000000 1.5000000000 0.0000000000 #latvec2
0.0000000000 0.0000000000 1.5000000000 #latvec3

ATOMIC_POSITIONS
Direct

C #label
0.0000 #magnetism
1 #number of atoms
0.0000000000 0.0000000000 0.0000000000 m 0 0 0
1 change: 1 addition & 0 deletions tests/integrate/218_NO_mixing_tau/jd
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r2scan functional with mixing tau test in LCAO base. System: C in a 2*2*2-Angstrom^3 box.
3 changes: 3 additions & 0 deletions tests/integrate/218_NO_mixing_tau/result.ref
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@@ -0,0 +1,3 @@
etotref -122.1473084278620
etotperatomref -122.1473084279
totaltimeref 2.60
1 change: 1 addition & 0 deletions tests/integrate/CASES_CPU.txt
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Expand Up @@ -188,6 +188,7 @@
216_NO_scan_Si2
217_NO_out_pot
217_NO_out_pot_nscf
218_NO_mixing_tau
219_NO_out_elf
220_NO_KP_MD_MSST
#220_NO_KP_MD_MSST_level2
Expand Down
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