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Fix: Yet another wrong index in act_op_kpar for spin-polarized calculations in EXX PW (#6847)
* Final fix for nspin=2 systems? * Add tests * Add tests * Add tests * Add tests * Add tests * Add tests * Add tests * Changes * Add tests * Add tests
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12 files changed

+130
-3
lines changed

12 files changed

+130
-3
lines changed

‎source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp‎

Lines changed: 4 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -322,17 +322,18 @@ void OperatorEXXPW<T, Device>::act_op_kpar(const int nbands,
322322
// decide which pool does the iq belong to
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int iq_pool = kv->para_k.whichpool[iq];
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int iq_loc = iq - kv->para_k.startk_pool[iq_pool];
325+
int iq_loc_spin = iq_loc;
325326
if (ispin == 1)
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{
327-
iq_loc += wfcpw->nks / nspin_fac;
328+
iq_loc_spin += wfcpw->nks / nspin_fac;
328329
}
329330

330331
for (int m_iband = 0; m_iband < psi.get_nbands(); m_iband++)
331332
{
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double wg_mqb = 0;
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if (iq_pool == GlobalV::MY_POOL)
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{
335-
wg_mqb = (*wg)(iq_loc, m_iband);
336+
wg_mqb = (*wg)(iq_loc_spin, m_iband);
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}
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#ifdef __MPI
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MPI_Bcast(&wg_mqb, 1, MPI_DOUBLE, kv->para_k.get_startpro_pool(iq_pool), MPI_COMM_WORLD);
@@ -342,7 +343,7 @@ void OperatorEXXPW<T, Device>::act_op_kpar(const int nbands,
342343

343344
if (iq_pool == GlobalV::MY_POOL)
344345
{
345-
const T* psi_mq = get_pw(m_iband, iq_loc + ispin * wfcpw->nks / nspin_fac);
346+
const T* psi_mq = get_pw(m_iband, iq_loc_spin);
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wfcpw->recip_to_real(ctx, psi_mq, psi_mq_real, iq_loc);
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// send
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}

‎tests/01_PW/096_PW_PBE0_AFM/INPUT‎

Lines changed: 31 additions & 0 deletions
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@@ -0,0 +1,31 @@
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INPUT_PARAMETERS
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#Parameters (System)
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suffix autotest
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calculation scf
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nspin 2
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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9+
#Parameters (PW)
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ecutwfc 30
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basis_type pw
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#Parameters (SCF)
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scf_thr 1.0e-7
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scf_nmax 100
16+
smearing_method gaussian
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smearing_sigma 0.015
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mixing_type pulay
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mixing_ndim 8
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mixing_beta 0.2
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22+
#Parameters (Hybrid Functional)
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dft_functional pbe0
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#Parameters (Other)
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symmetry -1
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init_wfc random
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pw_seed 1
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device cpu
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exx_thr_type energy
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exx_ene_thr 5e-2

‎tests/01_PW/096_PW_PBE0_AFM/KPT‎

Lines changed: 7 additions & 0 deletions
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@@ -0,0 +1,7 @@
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K_POINTS
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0
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Gamma
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1 1 1 0 0 0
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### If you are running an energy calculation, please make sure your final energy is
6+
### converged with respect to the k-point settings, unless you set a loose k-point
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### mesh on purpose.

‎tests/01_PW/096_PW_PBE0_AFM/README‎

Lines changed: 1 addition & 0 deletions
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@@ -0,0 +1 @@
1+
Fe Anti-ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + down

‎tests/01_PW/096_PW_PBE0_AFM/STRU‎

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ATOMIC_SPECIES
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Fe 55.845 Fe_ONCV_PBE-1.0.upf
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4+
5+
LATTICE_CONSTANT
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1.889725989
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LATTICE_VECTORS
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2.8328152400000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 2.8328152400000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 2.8328152400000000
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ATOMIC_POSITIONS
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Direct
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Fe
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1.0
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2
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0.0 0.0 0.0 mag 5
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0.5 0.5 0.5 mag -5

‎tests/01_PW/096_PW_PBE0_AFM/result.ref‎

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etotref -6383.448381202996
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etotperatomref -3191.7241906015
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totaltimeref 1.06

‎tests/01_PW/096_PW_PBE0_FM/INPUT‎

Lines changed: 31 additions & 0 deletions
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@@ -0,0 +1,31 @@
1+
INPUT_PARAMETERS
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#Parameters (System)
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suffix autotest
4+
calculation scf
5+
nspin 2
6+
pseudo_dir ../../PP_ORB
7+
orbital_dir ../../PP_ORB
8+
9+
#Parameters (PW)
10+
ecutwfc 30
11+
basis_type pw
12+
13+
#Parameters (SCF)
14+
scf_thr 1.0e-7
15+
scf_nmax 100
16+
smearing_method gaussian
17+
smearing_sigma 0.015
18+
mixing_type pulay
19+
mixing_ndim 8
20+
mixing_beta 0.2
21+
22+
#Parameters (Hybrid Functional)
23+
dft_functional pbe0
24+
25+
#Parameters (Other)
26+
symmetry -1
27+
init_wfc random
28+
pw_seed 1
29+
device cpu
30+
exx_thr_type energy
31+
exx_ene_thr 5e-2

‎tests/01_PW/096_PW_PBE0_FM/KPT‎

Lines changed: 7 additions & 0 deletions
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@@ -0,0 +1,7 @@
1+
K_POINTS
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0
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Gamma
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1 1 1 0 0 0
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### If you are running an energy calculation, please make sure your final energy is
6+
### converged with respect to the k-point settings, unless you set a loose k-point
7+
### mesh on purpose.

‎tests/01_PW/096_PW_PBE0_FM/README‎

Lines changed: 3 additions & 0 deletions
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@@ -0,0 +1,3 @@
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Fe Ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + up
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‎tests/01_PW/096_PW_PBE0_FM/STRU‎

Lines changed: 19 additions & 0 deletions
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1+
ATOMIC_SPECIES
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Fe 55.845 Fe_ONCV_PBE-1.0.upf
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4+
5+
LATTICE_CONSTANT
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1.889725989
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8+
LATTICE_VECTORS
9+
2.8328152400000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 2.8328152400000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 2.8328152400000000
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ATOMIC_POSITIONS
13+
Direct
14+
15+
Fe
16+
1.0
17+
2
18+
0.0 0.0 0.0 mag 5
19+
0.5 0.5 0.5 mag 5

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