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Feature: Use hartree-like sum to unify the definition of drho #3258

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Merged
merged 7 commits into from
Nov 28, 2023
Merged

Feature: Use hartree-like sum to unify the definition of drho #3258

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798abef
Use hartree-like sum to unify the definition of drho
WHUweiqingzhou Nov 24, 2023
88e03d7
Merge branch 'develop' into tmp
Qianruipku Nov 25, 2023
2086ea8
correct 104_PW_AF_magnetic
WHUweiqingzhou Nov 27, 2023
c0105b3
correct 104_PW_FM_magnetic
WHUweiqingzhou Nov 27, 2023
3e0b0eb
correct 127_PW_15_PK_AF
WHUweiqingzhou Nov 27, 2023
80e5d8f
Merge branch 'tmp' of github.com:WHUweiqingzhou/abacus-develop into tmp
WHUweiqingzhou Nov 27, 2023
8f7b5fc
Merge branch 'develop' into tmp
Qianruipku Nov 27, 2023
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2 changes: 1 addition & 1 deletion source/module_elecstate/module_charge/charge_mixing.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -361,7 +361,7 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr)

// can choose inner_product_recip_new1 or inner_product_recip_new2
auto inner_product_new
= std::bind(&Charge_Mixing::inner_product_recip_new1, this, std::placeholders::_1, std::placeholders::_2);
= std::bind(&Charge_Mixing::inner_product_recip_new2, this, std::placeholders::_1, std::placeholders::_2);
auto inner_product_old
= std::bind(&Charge_Mixing::inner_product_recip, this, std::placeholders::_1, std::placeholders::_2);
if (GlobalV::NSPIN == 2)
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5 changes: 2 additions & 3 deletions tests/integrate/104_PW_AF_magnetic/INPUT
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ suffix autotest
calculation scf
nspin 2
ecutwfc 15
scf_thr 1.0e-8
scf_thr 1.0e-10
scf_nmax 50
out_chg 0

Expand All @@ -19,8 +19,7 @@ smearing_method gaussian
smearing_sigma 0.07

mixing_type broyden
mixing_beta 0.5
mixing_ndim 10
mixing_beta 0.2

ks_solver cg
basis_type pw
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7 changes: 4 additions & 3 deletions tests/integrate/104_PW_AF_magnetic/result.ref
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
etotref -5866.174728188967
etotperatomref -2933.0873640945
etotref -5866.197297502891
etotperatomref -2933.0986487514
pointgroupref O_h
spacegroupref O_h
nksibzref 1
totaltimeref 0.53472
totaltimeref 28.9087
1.11
3 changes: 1 addition & 2 deletions tests/integrate/104_PW_FM_magnetic/INPUT
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Original file line number Diff line number Diff line change
Expand Up @@ -19,8 +19,7 @@ smearing_method gaussian
smearing_sigma 0.07

mixing_type broyden
mixing_beta 0.5
mixing_ndim 10
mixing_beta 0.2

ks_solver cg
basis_type pw
Expand Down
7 changes: 4 additions & 3 deletions tests/integrate/104_PW_FM_magnetic/result.ref
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
etotref -5866.197297496246
etotperatomref -2933.0986487481
etotref -5866.197297354694
etotperatomref -2933.0986486773
pointgroupref O_h
spacegroupref O_h
nksibzref 1
totaltimeref 0.56959
totaltimeref 28.9098
0.84
4 changes: 2 additions & 2 deletions tests/integrate/127_PW_15_PK_AF/INPUT
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Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,7 @@ suffix autotest

calculation scf
ecutwfc 20
scf_thr 1.0e-6
scf_thr 1.0e-10
scf_nmax 50
out_chg 0

Expand All @@ -23,7 +23,7 @@ smearing_sigma 0.07
#relax_bfgs_init 0.5

mixing_type broyden
mixing_beta 0.3
mixing_beta 0.4

ks_solver cg
basis_type pw
Expand Down
7 changes: 4 additions & 3 deletions tests/integrate/127_PW_15_PK_AF/result.ref
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Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
etotref -6141.077750570937
etotperatomref -3070.5388752855
totaltimeref 1.6025
etotref -6143.178187190879
etotperatomref -3071.5890935954
totaltimeref 28.9027
3.79