From 2b0d0b3e023576aa4f56b4fbad46f48310dc65e9 Mon Sep 17 00:00:00 2001 From: jie_bao Date: Tue, 1 Apr 2025 14:47:52 +0800 Subject: [PATCH 1/2] changing test 218 --- tests/integrate/218_NO_mixing_tau/INPUT | 4 ++-- tests/integrate/218_NO_mixing_tau/result.ref | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tests/integrate/218_NO_mixing_tau/INPUT b/tests/integrate/218_NO_mixing_tau/INPUT index 6ab222c77c5..d73e8f2caa3 100644 --- a/tests/integrate/218_NO_mixing_tau/INPUT +++ b/tests/integrate/218_NO_mixing_tau/INPUT @@ -15,7 +15,7 @@ orbital_dir ../../PP_ORB 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 @@ -33,5 +33,5 @@ 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 +#mixing_tau true diff --git a/tests/integrate/218_NO_mixing_tau/result.ref b/tests/integrate/218_NO_mixing_tau/result.ref index c6c8f33142d..9a015ae509f 100644 --- a/tests/integrate/218_NO_mixing_tau/result.ref +++ b/tests/integrate/218_NO_mixing_tau/result.ref @@ -1,3 +1,3 @@ -etotref -122.1473084278620 -etotperatomref -122.1473084279 -totaltimeref 2.60 +etotref -122.1438684360856 +etotperatomref -122.1438684361 +totaltimeref 8.06 From 8a64a8027ff46e7543033e66a7ba2c73794c881c Mon Sep 17 00:00:00 2001 From: jie_bao Date: Tue, 1 Apr 2025 16:42:52 +0800 Subject: [PATCH 2/2] deleting-test_218 --- tests/integrate/218_NO_mixing_tau/INPUT | 37 -------------------- tests/integrate/218_NO_mixing_tau/KPT | 4 --- tests/integrate/218_NO_mixing_tau/STRU | 21 ----------- tests/integrate/218_NO_mixing_tau/jd | 1 - tests/integrate/218_NO_mixing_tau/result.ref | 3 -- tests/integrate/CASES_CPU.txt | 1 - 6 files changed, 67 deletions(-) delete mode 100644 tests/integrate/218_NO_mixing_tau/INPUT delete mode 100644 tests/integrate/218_NO_mixing_tau/KPT delete mode 100644 tests/integrate/218_NO_mixing_tau/STRU delete mode 100644 tests/integrate/218_NO_mixing_tau/jd delete mode 100644 tests/integrate/218_NO_mixing_tau/result.ref diff --git a/tests/integrate/218_NO_mixing_tau/INPUT b/tests/integrate/218_NO_mixing_tau/INPUT deleted file mode 100644 index d73e8f2caa3..00000000000 --- a/tests/integrate/218_NO_mixing_tau/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -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 - -#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 - diff --git a/tests/integrate/218_NO_mixing_tau/KPT b/tests/integrate/218_NO_mixing_tau/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/integrate/218_NO_mixing_tau/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/integrate/218_NO_mixing_tau/STRU b/tests/integrate/218_NO_mixing_tau/STRU deleted file mode 100644 index ccb4619857b..00000000000 --- a/tests/integrate/218_NO_mixing_tau/STRU +++ /dev/null @@ -1,21 +0,0 @@ -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 diff --git a/tests/integrate/218_NO_mixing_tau/jd b/tests/integrate/218_NO_mixing_tau/jd deleted file mode 100644 index a2fce4bf60c..00000000000 --- a/tests/integrate/218_NO_mixing_tau/jd +++ /dev/null @@ -1 +0,0 @@ -r2scan functional with mixing tau test in LCAO base. System: C in a 2*2*2-Angstrom^3 box. diff --git a/tests/integrate/218_NO_mixing_tau/result.ref b/tests/integrate/218_NO_mixing_tau/result.ref deleted file mode 100644 index 9a015ae509f..00000000000 --- a/tests/integrate/218_NO_mixing_tau/result.ref +++ /dev/null @@ -1,3 +0,0 @@ -etotref -122.1438684360856 -etotperatomref -122.1438684361 -totaltimeref 8.06 diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index c7fd492883a..fd027b35fc6 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -188,7 +188,6 @@ 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