From 798abef72ba786c20cbb3815d81255532deec5cf Mon Sep 17 00:00:00 2001 From: weiqingzhou Date: Fri, 24 Nov 2023 11:31:09 +0800 Subject: [PATCH 1/4] Use hartree-like sum to unify the definition of drho --- source/module_elecstate/module_charge/charge_mixing.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index ff175c85f3..1377565d48 100755 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -362,7 +362,7 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr) this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, true); // 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) From 2086ea84ff3c16612ccf4b6ec60b2f8b3af6a9c4 Mon Sep 17 00:00:00 2001 From: weiqingzhou Date: Mon, 27 Nov 2023 18:45:46 +0800 Subject: [PATCH 2/4] correct 104_PW_AF_magnetic --- tests/integrate/104_PW_AF_magnetic/INPUT | 5 ++--- tests/integrate/104_PW_AF_magnetic/result.ref | 7 ++++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/integrate/104_PW_AF_magnetic/INPUT b/tests/integrate/104_PW_AF_magnetic/INPUT index ce42b39b6d..63b1c605c7 100644 --- a/tests/integrate/104_PW_AF_magnetic/INPUT +++ b/tests/integrate/104_PW_AF_magnetic/INPUT @@ -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 @@ -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 diff --git a/tests/integrate/104_PW_AF_magnetic/result.ref b/tests/integrate/104_PW_AF_magnetic/result.ref index 4920fdb047..6717a64a37 100644 --- a/tests/integrate/104_PW_AF_magnetic/result.ref +++ b/tests/integrate/104_PW_AF_magnetic/result.ref @@ -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 From c0105b3345c0fe29abb6ca78bf21ab7859a85100 Mon Sep 17 00:00:00 2001 From: weiqingzhou Date: Mon, 27 Nov 2023 18:48:01 +0800 Subject: [PATCH 3/4] correct 104_PW_FM_magnetic --- tests/integrate/104_PW_FM_magnetic/INPUT | 3 +-- tests/integrate/104_PW_FM_magnetic/result.ref | 7 ++++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tests/integrate/104_PW_FM_magnetic/INPUT b/tests/integrate/104_PW_FM_magnetic/INPUT index ce42b39b6d..a0dc2f1fa4 100644 --- a/tests/integrate/104_PW_FM_magnetic/INPUT +++ b/tests/integrate/104_PW_FM_magnetic/INPUT @@ -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 diff --git a/tests/integrate/104_PW_FM_magnetic/result.ref b/tests/integrate/104_PW_FM_magnetic/result.ref index 6522e75b21..533bdd9880 100644 --- a/tests/integrate/104_PW_FM_magnetic/result.ref +++ b/tests/integrate/104_PW_FM_magnetic/result.ref @@ -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 From 3e0b0ebfcaf5ab8d8ae8247d8407915567730241 Mon Sep 17 00:00:00 2001 From: weiqingzhou Date: Mon, 27 Nov 2023 18:51:43 +0800 Subject: [PATCH 4/4] correct 127_PW_15_PK_AF --- tests/integrate/127_PW_15_PK_AF/INPUT | 4 ++-- tests/integrate/127_PW_15_PK_AF/result.ref | 7 ++++--- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/tests/integrate/127_PW_15_PK_AF/INPUT b/tests/integrate/127_PW_15_PK_AF/INPUT index 979a280f7b..ab0934aa84 100644 --- a/tests/integrate/127_PW_15_PK_AF/INPUT +++ b/tests/integrate/127_PW_15_PK_AF/INPUT @@ -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 @@ -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 diff --git a/tests/integrate/127_PW_15_PK_AF/result.ref b/tests/integrate/127_PW_15_PK_AF/result.ref index 0cc0a14305..b73dbce1cd 100644 --- a/tests/integrate/127_PW_15_PK_AF/result.ref +++ b/tests/integrate/127_PW_15_PK_AF/result.ref @@ -1,3 +1,4 @@ -etotref -6141.077750570937 -etotperatomref -3070.5388752855 -totaltimeref 1.6025 +etotref -6143.178187190879 +etotperatomref -3071.5890935954 +totaltimeref 28.9027 +3.79