From 9ce6224c7338406ac0a00ed4798e39da701be7f5 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Thu, 19 Oct 2023 17:37:29 +0800 Subject: [PATCH 1/6] do all the charge density symmetrization in reciprocal space --- .../module_elecstate/module_charge/symmetry_rho.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/source/module_elecstate/module_charge/symmetry_rho.cpp b/source/module_elecstate/module_charge/symmetry_rho.cpp index 1249f1711a..224c344751 100644 --- a/source/module_elecstate/module_charge/symmetry_rho.cpp +++ b/source/module_elecstate/module_charge/symmetry_rho.cpp @@ -21,12 +21,12 @@ void Symmetry_rho::begin(const int& spin_now, if(ModuleSymmetry::Symmetry::symm_flag != 1) return; // both parallel and serial - if(symm.nrot==symm.nrotk) //pure point-group, do rho_symm in real space - { - psymm(CHR.rho[spin_now], rho_basis, Pgrid, symm); - if(XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) psymm(CHR.kin_r[spin_now], rho_basis,Pgrid,symm); - } - else //space group, do rho_symm in reciprocal space + // if(symm.nrot==symm.nrotk) //pure point-group, do rho_symm in real space + // { + // psymm(CHR.rho[spin_now], rho_basis, Pgrid, symm); + // if(XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) psymm(CHR.kin_r[spin_now], rho_basis,Pgrid,symm); + // } + // else //space group, do rho_symm in reciprocal space { rho_basis->real2recip(CHR.rho[spin_now], CHR.rhog[spin_now]); psymmg(CHR.rhog[spin_now], rho_basis, Pgrid, symm); //need to modify From 330329c75297f2baa4ef59ff7d11bafe4fedd408 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Fri, 20 Oct 2023 13:25:09 +0800 Subject: [PATCH 2/6] fix a segment fault in rhog_symmetize --- source/module_cell/module_symmetry/symmetry.cpp | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/module_cell/module_symmetry/symmetry.cpp index 12947d0335..f996504fa9 100644 --- a/source/module_cell/module_symmetry/symmetry.cpp +++ b/source/module_cell/module_symmetry/symmetry.cpp @@ -1409,8 +1409,9 @@ void Symmetry::rhog_symmetry(std::complex *rhogtot, // allocate flag for each FFT grid. int* symflag = new int[fftnx*fftny*fftnz];// which group the grid belongs to int(*isymflag)[48] = new int[fftnx*fftny*fftnz][48];//which rotration operation the grid corresponds to - int(*table_xyz)[48] = new int[fftnx*fftny*fftnz][48];// group information - for (int i=0; i sum(0, 0); int rot_count=0; - for (int c_index = 0; c_index < nrotk; ++c_index) + for (int c_index = 0; c_index < count_xyz[g_index]; ++c_index) { - int ixyz0=table_xyz[g_index][c_index]; - int ipw0=ixyz2ipw[ixyz0]; + int ixyz0 = table_xyz[g_index][c_index]; + int ipw0 = ixyz2ipw[ixyz0]; if (symflag[ixyz0] == g_index) { // note : do not use PBC after rotation. From 38909396ac30e98a3892e4a9f0d124c80812700d Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Fri, 20 Oct 2023 13:53:31 +0800 Subject: [PATCH 3/6] test --- tests/PP_ORB/Li-s.PD04.PBE.UPF | 4540 +++++++++++++ tests/PP_ORB/Rh-sp.PD04.PBE.UPF | 5709 +++++++++++++++++ tests/integrate/110_PW_SY_symmetry_LiRh/INPUT | 37 + tests/integrate/110_PW_SY_symmetry_LiRh/KPT | 4 + tests/integrate/110_PW_SY_symmetry_LiRh/STRU | 27 + tests/integrate/110_PW_SY_symmetry_LiRh/jd | 1 + .../110_PW_SY_symmetry_LiRh/result.ref | 6 + tests/integrate/CASES | 1 + 8 files changed, 10325 insertions(+) create mode 100644 tests/PP_ORB/Li-s.PD04.PBE.UPF create mode 100644 tests/PP_ORB/Rh-sp.PD04.PBE.UPF create mode 100644 tests/integrate/110_PW_SY_symmetry_LiRh/INPUT create mode 100644 tests/integrate/110_PW_SY_symmetry_LiRh/KPT create mode 100644 tests/integrate/110_PW_SY_symmetry_LiRh/STRU create mode 100644 tests/integrate/110_PW_SY_symmetry_LiRh/jd create mode 100644 tests/integrate/110_PW_SY_symmetry_LiRh/result.ref diff --git a/tests/PP_ORB/Li-s.PD04.PBE.UPF b/tests/PP_ORB/Li-s.PD04.PBE.UPF new file mode 100644 index 0000000000..bf7b1b89b7 --- /dev/null +++ b/tests/PP_ORB/Li-s.PD04.PBE.UPF @@ -0,0 +1,4540 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Li 3.00 0 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.40000 -1.90562 4 8 8.60000 + 1 1.10000 0.00000 4 8 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.10000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.80000 + 1 2 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 4.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 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8.7918719451E-07 + 8.7117051006E-07 8.6322683006E-07 8.5535549083E-07 8.4755583367E-07 + + + diff --git a/tests/PP_ORB/Rh-sp.PD04.PBE.UPF b/tests/PP_ORB/Rh-sp.PD04.PBE.UPF new file mode 100644 index 0000000000..080596a5f2 --- /dev/null +++ b/tests/PP_ORB/Rh-sp.PD04.PBE.UPF @@ -0,0 +1,5709 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Rh 45.00 6 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 8.00 + 5 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.40000 -3.03163 4 7 9.40000 + 1 1.40000 -1.85294 4 7 9.40000 + 2 1.35000 -0.21830 4 7 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.30000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.87360 + 1 2 1.82168 + 2 2 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 7.00000 1.23000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 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1.2452271618E-06 1.2313008738E-06 + + + diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/INPUT b/tests/integrate/110_PW_SY_symmetry_LiRh/INPUT new file mode 100644 index 0000000000..3db99b1fb1 --- /dev/null +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/INPUT @@ -0,0 +1,37 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +pseudo_dir ../../PP_ORB + +#ntype 1 +symmetry 1 +dft_functional pbe +#vdw_method d3_bj + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-10 +scf_nmax 128 + +cal_force 1 +cal_stress 1 + +#Parameters (3.Basis) +basis_type pw +#Parameters (4.Smearing) +smearing_method mp +smearing_sigma 0.010 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.2 +# kspacing 0.05 +mixing_gg0 1.5 +ks_solver dav + +#relaxation (6.cell_relax) +force_thr_ev 0.01 +stress_thr 2 +relax_nmax 32 +out_stru 1 \ No newline at end of file diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/KPT b/tests/integrate/110_PW_SY_symmetry_LiRh/KPT new file mode 100644 index 0000000000..2058da0540 --- /dev/null +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 \ No newline at end of file diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/STRU b/tests/integrate/110_PW_SY_symmetry_LiRh/STRU new file mode 100644 index 0000000000..45aaa5484d --- /dev/null +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/STRU @@ -0,0 +1,27 @@ +ATOMIC_SPECIES +Li 6.941 Li-s.PD04.PBE.UPF +Rh 102.906 Rh-sp.PD04.PBE.UPF + +LATTICE_CONSTANT +1.889716 + +LATTICE_VECTORS + 2.69787 0.00000 0.00000 + 0.00000 4.68447 -0.00000 + -1.34893 -2.34223 4.34561 + +ATOMIC_POSITIONS +Cartesian + +Li +0.0 +1 + 0.0000000 0.0715085 -0.0000000 1 1 1 + +Rh +0.0 +3 + 1.3489347 2.3677761 -0.0000000 1 1 1 + 1.3489348 0.8953956 2.2217880 1 1 1 + -0.0000000 3.2376300 2.1238178 1 1 1 + diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/jd b/tests/integrate/110_PW_SY_symmetry_LiRh/jd new file mode 100644 index 0000000000..a240780ccc --- /dev/null +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/jd @@ -0,0 +1 @@ +To test the symmetry analysis \ No newline at end of file diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref b/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref new file mode 100644 index 0000000000..09c5dda5a5 --- /dev/null +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref @@ -0,0 +1,6 @@ +etotref -9579.8926094178223138 +etotperatomref -2394.9731523545 +pointgroupref C_2v +spacegroupref C_2v +nksibzref 5 +totaltimeref 5.54 diff --git a/tests/integrate/CASES b/tests/integrate/CASES index f27914fdee..28c9a8d785 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -63,6 +63,7 @@ 110_PW_SY 110_PW_SY_symmetry 110_PW_SY_symmetry_12K +110_PW_SY_symmetry_LiRh 111_PW_elec_add 111_PW_elec_minus 111_PW_S2_elec_add From 80e0cd649e082bd0387b72d23049866fde8be279 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Sun, 22 Oct 2023 09:31:56 +0800 Subject: [PATCH 4/6] remove warnings --- .../101_PW_upf201_Eu_pseudopots/result.ref | 4 +- .../110_PW_SY_symmetry_LiRh/result.ref | 4 +- .../refElecStaticPot.cube | 1944 ++++++++--------- .../refdata-DMR-sparse_SPIN0.csr | 186 +- .../201_NO_15_f_pseudopots/result.ref | 4 +- .../203_NO_CF_CS_S1_smallg/result.ref | 8 +- .../203_NO_CF_CS_S2_smallg/result.ref | 8 +- tests/integrate/203_NO_bspline/result.ref | 8 +- .../204_NO_NC_magnetic/mulliken.txt.ref | 160 +- tests/integrate/204_NO_NC_magnetic/result.ref | 4 +- tests/integrate/205_NO_M2_smearing/result.ref | 4 +- .../206_NO_PK_chargemixing/result.ref | 4 +- .../206_NO_PL_chargemixing/result.ref | 4 +- .../206_NO_PU_chargemixing/result.ref | 4 +- .../integrate/211_NO_S2_elec_minus/result.ref | 6 +- tests/integrate/211_NO_elec_minus/result.ref | 6 +- tests/integrate/240_NO_KP_15_SO/result.ref | 4 +- .../240_NO_KP_15_SO_average/result.ref | 4 +- tests/integrate/283_NO_restart/result.ref | 6 +- .../311_NO_GO_S2_elec_minus/result.ref | 6 +- .../integrate/311_NO_GO_elec_minus/result.ref | 6 +- 21 files changed, 1192 insertions(+), 1192 deletions(-) diff --git a/tests/integrate/101_PW_upf201_Eu_pseudopots/result.ref b/tests/integrate/101_PW_upf201_Eu_pseudopots/result.ref index f03eff38ae..d28f32ef93 100644 --- a/tests/integrate/101_PW_upf201_Eu_pseudopots/result.ref +++ b/tests/integrate/101_PW_upf201_Eu_pseudopots/result.ref @@ -1,5 +1,5 @@ -etotref -2383.503800449165 -etotperatomref -2383.5038004492 +etotref -2383.503800348491 +etotperatomref -2383.5038003485 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref b/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref index 09c5dda5a5..383107b132 100644 --- a/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref @@ -1,5 +1,5 @@ -etotref -9579.8926094178223138 -etotperatomref -2394.9731523545 +etotref -9579.8929403927850217 +etotperatomref -2394.9732350982 pointgroupref C_2v spacegroupref C_2v nksibzref 5 diff --git a/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube b/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube index 07bc3fc993..fb03eb171c 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube +++ b/tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube @@ -5,975 +5,975 @@ Cubefile created from ABACUS SCF calculation. 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b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr @@ -2,374 +2,374 @@ STEP: 0 Matrix Dimension of DM(R): 34 Matrix number of DM(R): 93 -3 1 1 496 - -4.46638695e-01 2.90809165e-01 -6.66250343e-02 3.21014359e-02 -2.50560778e-01 -2.31196822e-01 -2.31196822e-01 2.31196822e-01 4.55276008e-02 9.10237253e-02 9.10237253e-02 -9.10237253e-02 2.90809165e-01 -7.80930402e-02 3.50756321e-02 -1.81522976e-02 1.29636329e-01 1.70679067e-01 1.70679067e-01 -1.70679067e-01 -4.67848633e-02 -8.79489984e-02 -8.79489984e-02 8.79489984e-02 -6.66250343e-02 3.50756321e-02 -8.99237564e-03 4.91344924e-03 -3.43499317e-02 -3.47925412e-02 -3.47925412e-02 3.47925412e-02 8.10509594e-03 1.51532065e-02 1.51532065e-02 -1.51532065e-02 3.21014359e-02 -1.81522976e-02 4.91344924e-03 -2.39016594e-03 1.90193351e-02 2.20542875e-02 2.20542875e-02 -2.20542875e-02 -5.46766030e-03 -1.08096791e-02 -1.08096791e-02 1.08096791e-02 -9.62051949e-02 -9.95949357e-02 -9.95949357e-02 3.79883189e-03 2.48863580e-03 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8.11017653e-03 -5.48328334e-03 -5.76016724e-02 1.36360519e-02 9.09946312e-02 -8.78615395e-02 1.51409429e-02 -1.08124682e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 -1.70016634e-02 -1.70016634e-02 1.70016634e-02 9.09946312e-02 -8.78615395e-02 1.51409429e-02 -1.08124682e-02 3.81033730e-02 3.81033730e-02 -3.81033730e-02 -1.70016634e-02 -1.70016634e-02 1.70016634e-02 -9.09946312e-02 8.78615395e-02 -1.51409429e-02 1.08124682e-02 -3.81033730e-02 -3.81033730e-02 -5.56692551e-02 1.70016634e-02 1.70016634e-02 3.82879364e-03 4.96626145e-03 -6.78853114e-03 -6.78853114e-03 -4.95769243e-03 4.88057902e-03 4.88057902e-03 -2.33214382e-01 -1.42959316e-01 -1.42959316e-01 -1.89783463e-01 1.84466621e-01 -1.84466621e-01 1.05548787e-02 6.47988162e-03 6.47988162e-03 2.78703402e-02 -8.34518149e-03 8.34518149e-03 1.19719253e-02 1.75623651e-03 3.65770659e-03 -3.05324736e-03 3.11404071e-03 2.92421677e-03 -1.42959316e-01 -8.74686860e-02 -8.75173384e-02 1.05433222e-04 -1.16218161e-01 1.13119631e-01 -1.12926204e-01 6.29096583e-03 3.92293329e-03 4.07789392e-03 -2.30094432e-05 1.70670281e-02 -4.94879992e-03 5.25183836e-03 1.19719253e-02 3.65770659e-03 1.75623651e-03 -3.05324736e-03 2.92421677e-03 3.11404071e-03 -1.42959316e-01 -8.75173384e-02 -8.74686860e-02 -1.05433222e-04 -1.16218161e-01 1.12926204e-01 -1.13119631e-01 6.29096583e-03 4.07789392e-03 3.92293329e-03 2.30094432e-05 1.70670281e-02 -5.25183836e-03 4.94879992e-03 9.88504715e-03 -9.88504715e-03 -8.16061087e-05 8.16061087e-05 1.05433222e-04 -1.05433222e-04 -1.78440391e-04 9.58226514e-06 9.58226514e-06 1.23324095e-04 -1.23324095e-04 3.89423179e-05 -1.91006991e-04 -1.91006991e-04 1.34997473e-02 -1.34997473e-02 -1.34997473e-02 -3.98965718e-03 3.98965718e-03 3.98965718e-03 -1.89783463e-01 -1.16218161e-01 -1.16218161e-01 5.86189719e-02 1.50037001e-01 -1.50037001e-01 8.58346559e-03 5.25627773e-03 5.25627773e-03 5.74991859e-03 -6.78582537e-03 6.78582537e-03 6.86525306e-04 2.68064379e-02 1.14201355e-02 3.80846317e-03 -3.81554628e-03 -3.90840983e-03 1.84466621e-01 1.13119631e-01 1.12926204e-01 9.58226514e-06 1.50037001e-01 -1.45660580e-01 1.45949895e-01 -8.49151503e-03 -5.04126819e-03 -5.01287669e-03 -2.09120600e-06 -2.20334385e-02 6.63188133e-03 -6.50712338e-03 -6.86525306e-04 -1.14201355e-02 -2.68064379e-02 -3.80846317e-03 3.90840983e-03 3.81554628e-03 -1.84466621e-01 -1.12926204e-01 -1.13119631e-01 9.58226514e-06 -1.50037001e-01 1.45949895e-01 -1.45660580e-01 8.49151503e-03 5.01287669e-03 5.04126819e-03 -2.09120600e-06 2.20334385e-02 -6.50712338e-03 6.63188133e-03 7.75107441e-03 1.00868915e-02 1.00868915e-02 7.89606128e-05 -2.91222329e-04 -2.91222329e-04 1.05548787e-02 6.29096583e-03 6.29096583e-03 8.58346559e-03 -8.49151503e-03 8.49151503e-03 -7.68391652e-04 -1.37774951e-04 -1.37774951e-04 -1.21596738e-03 2.58595459e-04 -2.58595459e-04 -7.88241731e-03 -1.01418763e-02 4.47145138e-03 1.92416159e-04 -5.41259230e-05 -1.64256895e-04 6.47988162e-03 3.92293329e-03 4.07789392e-03 1.23324095e-04 5.25627773e-03 -5.04126819e-03 5.01287669e-03 -1.37774951e-04 -3.28425304e-04 -1.58824815e-04 -2.69138959e-05 -7.44624905e-04 4.08892304e-04 -1.50120025e-04 -7.88241731e-03 4.47145138e-03 -1.01418763e-02 1.92416159e-04 -1.64256895e-04 -5.41259230e-05 6.47988162e-03 4.07789392e-03 3.92293329e-03 -1.23324095e-04 5.25627773e-03 -5.01287669e-03 5.04126819e-03 -1.37774951e-04 -1.58824815e-04 -3.28425304e-04 2.69138959e-05 -7.44624905e-04 1.50120025e-04 -4.08892304e-04 -2.15728427e-03 2.15728427e-03 1.78094826e-05 -1.78094826e-05 -2.30094432e-05 2.30094432e-05 3.89423179e-05 -2.09120600e-06 -2.09120600e-06 -2.69138959e-05 2.69138959e-05 -8.49865950e-06 4.16848167e-05 4.16848167e-05 6.96401205e-03 -6.96401205e-03 -6.96401205e-03 5.76134452e-04 -5.76134452e-04 -5.76134452e-04 2.78703402e-02 1.70670281e-02 1.70670281e-02 5.74991859e-03 -2.20334385e-02 2.20334385e-02 -1.21596738e-03 -7.44624905e-04 -7.44624905e-04 -2.25860819e-03 9.61306618e-04 -9.61306618e-04 6.65332653e-03 1.75321839e-02 -9.29544937e-03 -2.19325430e-04 1.01124921e-04 2.41137503e-04 -8.34518149e-03 -4.94879992e-03 -5.25183836e-03 -1.91006991e-04 -6.78582537e-03 6.63188133e-03 -6.50712338e-03 2.58595459e-04 4.08892304e-04 1.50120025e-04 4.16848167e-05 9.61306618e-04 -5.05218881e-04 1.34231757e-04 -6.65332653e-03 9.29544937e-03 -1.75321839e-02 2.19325430e-04 -2.41137503e-04 -1.01124921e-04 8.34518149e-03 5.25183836e-03 4.94879992e-03 -1.91006991e-04 6.78582537e-03 -6.50712338e-03 6.63188133e-03 -2.58595459e-04 -1.50120025e-04 -4.08892304e-04 4.16848167e-05 -9.61306618e-04 1.34231757e-04 -5.05218881e-04 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0 1 2 3 10 15 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 10 15 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 6 8 9 21 22 23 25 26 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 6 8 9 21 22 23 25 26 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0 12 24 36 48 66 86 106 124 144 164 170 180 190 190 200 206 216 226 226 236 254 274 294 308 326 346 366 384 404 424 438 456 476 496 diff --git a/tests/integrate/201_NO_15_f_pseudopots/result.ref b/tests/integrate/201_NO_15_f_pseudopots/result.ref index 72fd9fcc55..c90dbca3ec 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/result.ref +++ b/tests/integrate/201_NO_15_f_pseudopots/result.ref @@ -1,5 +1,5 @@ -etotref -3439.032018916625 -etotperatomref -3439.0320189166 +etotref -3439.007931317310 +etotperatomref -3439.0079313173 CompareDM1_pass 0 ComparePot_pass 0 pointgroupref O_h diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref b/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref index 60351b6b4b..2df73b3659 100644 --- a/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref +++ b/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref @@ -1,7 +1,7 @@ -etotref -414.5416298158694985 -etotperatomref -138.1805432720 -totalforceref 810.399400 -totalstressref 2101.044620 +etotref -414.5416296597790051 +etotperatomref -138.1805432199 +totalforceref 810.399380 +totalstressref 2101.044312 pointgroupref C_2v spacegroupref C_2v nksibzref 1 diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref b/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref index 0be059e091..d8dfa65e84 100644 --- a/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref +++ b/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref @@ -1,7 +1,7 @@ -etotref -414.5416492091281953 -etotperatomref -138.1805497364 -totalforceref 810.399340 -totalstressref 2101.041107 +etotref -414.5416489294559028 +etotperatomref -138.1805496432 +totalforceref 810.399320 +totalstressref 2101.041048 pointgroupref C_2v spacegroupref C_2v nksibzref 1 diff --git a/tests/integrate/203_NO_bspline/result.ref b/tests/integrate/203_NO_bspline/result.ref index 5c71735580..9d1f0b02ff 100644 --- a/tests/integrate/203_NO_bspline/result.ref +++ b/tests/integrate/203_NO_bspline/result.ref @@ -1,7 +1,7 @@ -etotref -4884.4731588254862800 -etotperatomref -2442.2365794127 -totalforceref 772.274520 -totalstressref 60303.017367 +etotref -4883.8846231854440703 +etotperatomref -2441.9423115927 +totalforceref 771.961380 +totalstressref 60277.339041 pointgroupref C_3v spacegroupref C_3v nksibzref 4 diff --git a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref index 96e331ce20..1c6c76ccb4 100644 --- a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref +++ b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref @@ -3,92 +3,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.588 0.1906 0 0 - sum over m 1.588 0.1906 0 0 -s 1 1.824 0.0246 0 0 - sum over m 1.824 0.0246 0 0 -s 2 -0.4481 0.0131 0 0 - sum over m -0.4481 0.0131 0 0 -s 3 0.004592 0.0004152 0 0 - sum over m 0.004592 0.0004152 0 0 - sum over m+zeta 2.968 0.2287 0 0 -px 0 1.996 0.0002096 0 0 -py 0 1.996 0.0002096 0 0 -pz 0 1.996 0.0002096 0 0 - sum over m 5.989 0.0006289 0 0 -px 1 0.002945 0.0003248 0 0 -py 1 0.002945 0.0003248 0 0 -pz 1 0.002945 0.0003248 0 0 - sum over m 0.008836 0.0009743 0 0 - sum over m+zeta 5.998 0.001603 0 0 -d3z^2-r^2 0 1.479 0.4475 0 0 -dxy 0 1.342 0.5633 0 0 -dxz 0 1.342 0.5633 0 0 -dx^2-y^2 0 1.479 0.4475 0 0 -dyz 0 1.342 0.5633 0 0 - sum over m 6.983 2.585 0 0 -d3z^2-r^2 1 0.01938 -0.004708 0 0 -dxy 1 -0.01391 0.001151 0 0 -dxz 1 -0.01391 0.001151 0 0 -dx^2-y^2 1 0.01938 -0.004708 0 0 -dyz 1 -0.01391 0.001151 0 0 - sum over m -0.002979 -0.005963 0 0 - sum over m+zeta 6.98 2.579 0 0 -f5z^2-3r^2 0 0.0005636 0.0001351 0 0 -f5xz^2-xr^2 0 0.0002113 5.065e-05 0 0 -f5yz^2-yr^2 0 0.0002113 5.065e-05 0 0 +s 0 1.569 0.1762 0 0 + sum over m 1.569 0.1762 0 0 +s 1 1.823 0.02317 0 0 + sum over m 1.823 0.02317 0 0 +s 2 -0.4418 0.01701 0 0 + sum over m -0.4418 0.01701 0 0 +s 3 0.00451 0.0003672 0 0 + sum over m 0.00451 0.0003672 0 0 + sum over m+zeta 2.955 0.2167 0 0 +px 0 1.997 0.0001684 0 0 +py 0 1.997 0.0001684 0 0 +pz 0 1.997 0.0001684 0 0 + sum over m 5.99 0.0005051 0 0 +px 1 0.002922 0.0003429 0 0 +py 1 0.002922 0.0003429 0 0 +pz 1 0.002922 0.0003429 0 0 + sum over m 0.008765 0.001029 0 0 + sum over m+zeta 5.998 0.001534 0 0 +d3z^2-r^2 0 1.475 0.4353 0 0 +dxy 0 1.345 0.5587 0 0 +dxz 0 1.345 0.5587 0 0 +dx^2-y^2 0 1.475 0.4353 0 0 +dyz 0 1.345 0.5587 0 0 + sum over m 6.984 2.547 0 0 +d3z^2-r^2 1 0.02066 -0.00384 0 0 +dxy 1 -0.01399 0.0009387 0 0 +dxz 1 -0.01399 0.0009387 0 0 +dx^2-y^2 1 0.02066 -0.00384 0 0 +dyz 1 -0.01399 0.0009387 0 0 + sum over m -0.0006481 -0.004865 0 0 + sum over m+zeta 6.983 2.542 0 0 +f5z^2-3r^2 0 0.0005676 0.000147 0 0 +f5xz^2-xr^2 0 0.0002129 5.513e-05 0 0 +f5yz^2-yr^2 0 0.0002129 5.513e-05 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.0003522 8.442e-05 0 0 -f3yx^2-y^3 0 0.0003522 8.442e-05 0 0 - sum over m 0.001691 0.0004052 0 0 - sum over m+zeta 0.001691 0.0004052 0 0 -Total Charge on atom: Fe 15.95 -Total Magnetism on atom: Fe (2.81, 0, 0) +fx^3-3*xy^2 0 0.0003548 9.188e-05 0 0 +f3yx^2-y^3 0 0.0003548 9.188e-05 0 0 + sum over m 0.001703 0.000441 0 0 + sum over m+zeta 0.001703 0.000441 0 0 +Total Charge on atom: Fe 15.94 +Total Magnetism on atom: Fe (2.76, 0, 0) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.634 -0.2291 0 0 - sum over m 1.634 -0.2291 0 0 -s 1 1.832 -0.02183 0 0 - sum over m 1.832 -0.02183 0 0 -s 2 -0.438 0.02281 0 0 - sum over m -0.438 0.02281 0 0 -s 3 0.00443 -0.0005119 0 0 - sum over m 0.00443 -0.0005119 0 0 - sum over m+zeta 3.032 -0.2287 0 0 -px 0 1.997 0.0001636 0 0 -py 0 1.997 0.0001636 0 0 -pz 0 1.997 0.0001636 0 0 - sum over m 5.991 0.0004907 0 0 -px 1 0.002714 -0.00035 0 0 -py 1 0.002714 -0.00035 0 0 -pz 1 0.002714 -0.00035 0 0 - sum over m 0.008141 -0.00105 0 0 - sum over m+zeta 5.999 -0.0005594 0 0 -d3z^2-r^2 0 1.824 0.06522 0 0 -dxy 0 1.111 -0.7818 0 0 -dxz 0 1.111 -0.7818 0 0 -dx^2-y^2 0 1.824 0.06522 0 0 -dyz 0 1.111 -0.7818 0 0 - sum over m 6.98 -2.215 0 0 -d3z^2-r^2 1 0.02318 -0.001839 0 0 -dxy 1 -0.002287 -0.002357 0 0 -dxz 1 -0.002287 -0.002357 0 0 -dx^2-y^2 1 0.02318 -0.001839 0 0 -dyz 1 -0.002287 -0.002357 0 0 - sum over m 0.0395 -0.01075 0 0 - sum over m+zeta 7.02 -2.226 0 0 -f5z^2-3r^2 0 0.0004335 -0.000483 0 0 -f5xz^2-xr^2 0 0.0001626 -0.0001811 0 0 -f5yz^2-yr^2 0 0.0001626 -0.0001811 0 0 +s 0 1.645 -0.2177 0 0 + sum over m 1.645 -0.2177 0 0 +s 1 1.833 -0.02025 0 0 + sum over m 1.833 -0.02025 0 0 +s 2 -0.4369 0.02172 0 0 + sum over m -0.4369 0.02172 0 0 +s 3 0.004312 -0.0005478 0 0 + sum over m 0.004312 -0.0005478 0 0 + sum over m+zeta 3.045 -0.2167 0 0 +px 0 1.997 0.0001749 0 0 +py 0 1.997 0.0001749 0 0 +pz 0 1.997 0.0001749 0 0 + sum over m 5.991 0.0005246 0 0 +px 1 0.002679 -0.0003596 0 0 +py 1 0.002679 -0.0003596 0 0 +pz 1 0.002679 -0.0003596 0 0 + sum over m 0.008036 -0.001079 0 0 + sum over m+zeta 5.999 -0.0005542 0 0 +d3z^2-r^2 0 1.814 0.05579 0 0 +dxy 0 1.116 -0.7783 0 0 +dxz 0 1.116 -0.7783 0 0 +dx^2-y^2 0 1.814 0.05579 0 0 +dyz 0 1.116 -0.7783 0 0 + sum over m 6.974 -2.223 0 0 +d3z^2-r^2 1 0.02458 -0.0005207 0 0 +dxy 1 -0.002095 -0.002791 0 0 +dxz 1 -0.002095 -0.002791 0 0 +dx^2-y^2 1 0.02458 -0.0005207 0 0 +dyz 1 -0.002095 -0.002791 0 0 + sum over m 0.04287 -0.009416 0 0 + sum over m+zeta 7.017 -2.233 0 0 +f5z^2-3r^2 0 0.0004332 -0.0004736 0 0 +f5xz^2-xr^2 0 0.0001624 -0.0001776 0 0 +f5yz^2-yr^2 0 0.0001624 -0.0001776 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.000271 -0.0003019 0 0 -f3yx^2-y^3 0 0.000271 -0.0003019 0 0 - sum over m 0.001301 -0.001449 0 0 - sum over m+zeta 0.001301 -0.001449 0 0 -Total Charge on atom: Fe 16.05 -Total Magnetism on atom: Fe (-2.456, 0, 0) +fx^3-3*xy^2 0 0.0002707 -0.000296 0 0 +f3yx^2-y^3 0 0.0002707 -0.000296 0 0 + sum over m 0.0013 -0.001421 0 0 + sum over m+zeta 0.0013 -0.001421 0 0 +Total Charge on atom: Fe 16.06 +Total Magnetism on atom: Fe (-2.451, 0, 0) diff --git a/tests/integrate/204_NO_NC_magnetic/result.ref b/tests/integrate/204_NO_NC_magnetic/result.ref index 84e521d983..18886b7128 100644 --- a/tests/integrate/204_NO_NC_magnetic/result.ref +++ b/tests/integrate/204_NO_NC_magnetic/result.ref @@ -1,5 +1,5 @@ -etotref -6447.369210533259 -etotperatomref -3223.6846052666 +etotref -6446.980022159326 +etotperatomref -3223.4900110797 Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h diff --git a/tests/integrate/205_NO_M2_smearing/result.ref b/tests/integrate/205_NO_M2_smearing/result.ref index 8078a117d6..cb285911c9 100644 --- a/tests/integrate/205_NO_M2_smearing/result.ref +++ b/tests/integrate/205_NO_M2_smearing/result.ref @@ -1,5 +1,5 @@ -etotref -1881.947520437983 -etotperatomref -1881.9475204380 +etotref -1881.943293655620 +etotperatomref -1881.9432936556 pointgroupref O_h spacegroupref O_h nksibzref 3 diff --git a/tests/integrate/206_NO_PK_chargemixing/result.ref b/tests/integrate/206_NO_PK_chargemixing/result.ref index 913c8ff43f..686867b236 100644 --- a/tests/integrate/206_NO_PK_chargemixing/result.ref +++ b/tests/integrate/206_NO_PK_chargemixing/result.ref @@ -1,5 +1,5 @@ -etotref -1879.960232389427 -etotperatomref -1879.9602323894 +etotref -1879.951994724535 +etotperatomref -1879.9519947245 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/206_NO_PL_chargemixing/result.ref b/tests/integrate/206_NO_PL_chargemixing/result.ref index 434972afea..307d483404 100644 --- a/tests/integrate/206_NO_PL_chargemixing/result.ref +++ b/tests/integrate/206_NO_PL_chargemixing/result.ref @@ -1,5 +1,5 @@ -etotref -1879.960232389260 -etotperatomref -1879.9602323893 +etotref -1879.951994725406 +etotperatomref -1879.9519947254 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/206_NO_PU_chargemixing/result.ref b/tests/integrate/206_NO_PU_chargemixing/result.ref index 35872611ae..eaaf5c39a8 100644 --- a/tests/integrate/206_NO_PU_chargemixing/result.ref +++ b/tests/integrate/206_NO_PU_chargemixing/result.ref @@ -1,5 +1,5 @@ -etotref -1879.960232389310 -etotperatomref -1879.9602323893 +etotref -1879.951994723590 +etotperatomref -1879.9519947236 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/211_NO_S2_elec_minus/result.ref b/tests/integrate/211_NO_S2_elec_minus/result.ref index 1b3b52958b..054db21097 100644 --- a/tests/integrate/211_NO_S2_elec_minus/result.ref +++ b/tests/integrate/211_NO_S2_elec_minus/result.ref @@ -1,7 +1,7 @@ -etotref -1884.0357590569699369 -etotperatomref -1884.0357590570 +etotref -1884.0313689523238736 +etotperatomref -1884.0313689523 totalforceref 0.000000 -totalstressref 628.651035 +totalstressref 634.228374 pointgroupref O_h spacegroupref O_h nksibzref 3 diff --git a/tests/integrate/211_NO_elec_minus/result.ref b/tests/integrate/211_NO_elec_minus/result.ref index 874b6ed230..92490cb694 100644 --- a/tests/integrate/211_NO_elec_minus/result.ref +++ b/tests/integrate/211_NO_elec_minus/result.ref @@ -1,7 +1,7 @@ -etotref -1884.0357722068602015 -etotperatomref -1884.0357722069 +etotref -1884.0313821067095432 +etotperatomref -1884.0313821067 totalforceref 0.000000 -totalstressref 628.651056 +totalstressref 634.228380 pointgroupref O_h spacegroupref O_h nksibzref 3 diff --git a/tests/integrate/240_NO_KP_15_SO/result.ref b/tests/integrate/240_NO_KP_15_SO/result.ref index f9b654dcc7..4b5940b332 100644 --- a/tests/integrate/240_NO_KP_15_SO/result.ref +++ b/tests/integrate/240_NO_KP_15_SO/result.ref @@ -1,5 +1,5 @@ -etotref -1957.929831182075 -etotperatomref -978.9649155910 +etotref -1957.661258667960 +etotperatomref -978.8306293340 pointgroupref T_d spacegroupref T_d nksibzref 3 diff --git a/tests/integrate/240_NO_KP_15_SO_average/result.ref b/tests/integrate/240_NO_KP_15_SO_average/result.ref index 3ed5147689..64fe93b4fb 100644 --- a/tests/integrate/240_NO_KP_15_SO_average/result.ref +++ b/tests/integrate/240_NO_KP_15_SO_average/result.ref @@ -1,5 +1,5 @@ -etotref -1957.998676298208 -etotperatomref -978.9993381491 +etotref -1957.730147888538 +etotperatomref -978.8650739443 pointgroupref T_d spacegroupref T_d nksibzref 3 diff --git a/tests/integrate/283_NO_restart/result.ref b/tests/integrate/283_NO_restart/result.ref index 464c9dbf15..577f176ac9 100644 --- a/tests/integrate/283_NO_restart/result.ref +++ b/tests/integrate/283_NO_restart/result.ref @@ -1,7 +1,7 @@ -etotref -252.0473869711610178 -etotperatomref -63.0118467428 +etotref -252.0473869598927195 +etotperatomref -63.0118467400 totalforceref 0.462553 -totalstressref 8.814171 +totalstressref 8.814162 pointgroupref C_1h spacegroupref C_1h nksibzref 30 diff --git a/tests/integrate/311_NO_GO_S2_elec_minus/result.ref b/tests/integrate/311_NO_GO_S2_elec_minus/result.ref index 070c8a73d7..b08f14944a 100644 --- a/tests/integrate/311_NO_GO_S2_elec_minus/result.ref +++ b/tests/integrate/311_NO_GO_S2_elec_minus/result.ref @@ -1,7 +1,7 @@ -etotref -1890.0168974957111914 -etotperatomref -1890.0168974957 +etotref -1890.0116031845323050 +etotperatomref -1890.0116031845 totalforceref 0.000000 -totalstressref 1723.079976 +totalstressref 1727.289918 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/integrate/311_NO_GO_elec_minus/result.ref b/tests/integrate/311_NO_GO_elec_minus/result.ref index 4ed5f94c40..1297f33307 100644 --- a/tests/integrate/311_NO_GO_elec_minus/result.ref +++ b/tests/integrate/311_NO_GO_elec_minus/result.ref @@ -1,7 +1,7 @@ -etotref -1890.0169097795408106 -etotperatomref -1890.0169097795 +etotref -1890.0116154674517475 +etotperatomref -1890.0116154675 totalforceref 0.000000 -totalstressref 1723.079604 +totalstressref 1727.289543 pointgroupref O_h spacegroupref O_h nksibzref 1 From 6b47fc5605718cd25a0bda6a91f2b8eeaa58d1b4 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Wed, 25 Oct 2023 16:47:11 +0800 Subject: [PATCH 5/6] fix AFM: no loop for pricell in rhog_symmetry --- .../module_cell/module_symmetry/symmetry.cpp | 29 +++++++++++++++++-- source/module_cell/module_symmetry/symmetry.h | 6 +++- 2 files changed, 32 insertions(+), 3 deletions(-) diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/module_cell/module_symmetry/symmetry.cpp index f996504fa9..d51a561831 100644 --- a/source/module_cell/module_symmetry/symmetry.cpp +++ b/source/module_cell/module_symmetry/symmetry.cpp @@ -22,7 +22,7 @@ Symmetry::~Symmetry() int Symmetry::symm_flag = 0; bool Symmetry::symm_autoclose = false; - +bool Symmetry::pricell_loop = true; void Symmetry::analy_sys(const UnitCell &ucell, std::ofstream &ofs_running) { @@ -225,6 +225,8 @@ void Symmetry::analy_sys(const UnitCell &ucell, std::ofstream &ofs_running) this->set_atom_map(ucell); + if (GlobalV::NSPIN > 1) pricell_loop = this->magmom_same_check(ucell); + delete[] newpos; delete[] na; delete[] rotpos; @@ -1565,7 +1567,7 @@ for (int g_index = 0; g_index < group_index; g_index++) double arg_gtrans = tmp_gdirect_double * gtrans[isymflag[g_index][c_index]]; std::complex phase_gtrans (ModuleBase::libm::cos(arg_gtrans), ModuleBase::libm::sin(arg_gtrans)); // for each pricell in supercell: - for (int ipt = 0;ipt < this->ncell;++ipt) + for (int ipt = 0;ipt < ((ModuleSymmetry::Symmetry::pricell_loop) ? this->ncell : 1);++ipt) { double arg = tmp_gdirect_double * ptrans[ipt]; double tmp_cos = 0.0, tmp_sin = 0.0; @@ -2066,4 +2068,27 @@ void Symmetry::hermite_normal_form(const ModuleBase::Matrix3 &s3, ModuleBase::Ma #endif return; } + +bool Symmetry::magmom_same_check(const UnitCell& ucell) const +{ + ModuleBase::TITLE("Symmetry", "magmom_same_check"); + bool pricell_loop = true; + for (int it = 0;it < ntype;++it) + { + if (pricell_loop) + for (int ia = 1;ia < ucell.atoms[it].na;++ia) + { + if (!equal(ucell.atoms[it].m_loc_[ia].x, ucell.atoms[it].m_loc_[0].x) || + !equal(ucell.atoms[it].m_loc_[ia].y, ucell.atoms[it].m_loc_[0].y) || + !equal(ucell.atoms[it].m_loc_[ia].z, ucell.atoms[it].m_loc_[0].z)) + { + pricell_loop = false; + break; + } + } + } + std::cout << "pricell_loop=" << pricell_loop << std::endl; + return pricell_loop; } + +} \ No newline at end of file diff --git a/source/module_cell/module_symmetry/symmetry.h b/source/module_cell/module_symmetry/symmetry.h index 54095bbc9f..669d0d4faf 100644 --- a/source/module_cell/module_symmetry/symmetry.h +++ b/source/module_cell/module_symmetry/symmetry.h @@ -19,6 +19,7 @@ class Symmetry : public Symmetry_Basic //1 : point group symmetry is considered static int symm_flag; static bool symm_autoclose; + static bool pricell_loop; ///< whether to loop primitive cell in rhog_symmetry void analy_sys(const UnitCell &ucell, std::ofstream &ofs_running); bool available; @@ -140,7 +141,10 @@ class Symmetry : public Symmetry_Basic void get_optlat(ModuleBase::Vector3 &v1, ModuleBase::Vector3 &v2, ModuleBase::Vector3 &v3, ModuleBase::Vector3 &w1, ModuleBase::Vector3 &w2, ModuleBase::Vector3 &w3, - int& real_brav, double* cel_const, double* tmp_const)const; + int& real_brav, double* cel_const, double* tmp_const)const; + + /// Loop the magmom of each atoms in its type when NSPIN>1. If not all the same, primitive cells should not be looped in rhog_symmetry. + bool magmom_same_check(const UnitCell& ucell)const; }; } From 91e84fa6189ca1bdc74c68612795d55237728f39 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Thu, 26 Oct 2023 00:57:00 +0800 Subject: [PATCH 6/6] fix warnings --- tests/integrate/204_NO_NC_magnetic/INPUT | 2 +- .../204_NO_NC_magnetic/mulliken.txt.ref | 160 +++++++++--------- tests/integrate/204_NO_NC_magnetic/result.ref | 4 +- tests/integrate/815_NO_LT_sc/result.ref | 8 +- tests/integrate/816_NO_LT_fcc/result.ref | 8 +- tests/integrate/817_NO_LT_bcc/result.ref | 8 +- .../integrate/818_NO_LT_hexagonal/result.ref | 8 +- tests/integrate/819_NO_LT_trigonal/result.ref | 8 +- tests/integrate/820_NO_LT_st/result.ref | 8 +- tests/integrate/821_NO_LT_bct/result.ref | 8 +- tests/integrate/822_NO_LT_so/result.ref | 8 +- tests/integrate/823_NO_LT_baco/result.ref | 8 +- tests/integrate/824_NO_LT_fco/result.ref | 8 +- tests/integrate/825_NO_LT_bco/result.ref | 8 +- tests/integrate/826_NO_LT_sm/result.ref | 8 +- tests/integrate/827_NO_LT_bacm/result.ref | 8 +- .../integrate/828_NO_LT_triclinic/result.ref | 8 +- tests/integrate/829_NO_GO_LT_sc/result.ref | 4 +- 18 files changed, 141 insertions(+), 141 deletions(-) diff --git a/tests/integrate/204_NO_NC_magnetic/INPUT b/tests/integrate/204_NO_NC_magnetic/INPUT index d2f6350531..9bee220380 100644 --- a/tests/integrate/204_NO_NC_magnetic/INPUT +++ b/tests/integrate/204_NO_NC_magnetic/INPUT @@ -4,7 +4,7 @@ suffix autotest #nbands 40 calculation scf -ecutwfc 15 +ecutwfc 26 scf_thr 1.0e-8 scf_nmax 200 out_mul 1 diff --git a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref index 42464976c7..60c2076a6e 100644 --- a/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref +++ b/tests/integrate/204_NO_NC_magnetic/mulliken.txt.ref @@ -3,92 +3,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.588 0.1906 0 0 - sum over m 1.588 0.1906 0 0 -s 1 1.824 0.0246 0 0 - sum over m 1.824 0.0246 0 0 -s 2 -0.4481 0.0131 0 0 - sum over m -0.4481 0.0131 0 0 -s 3 0.004592 0.0004152 0 0 - sum over m 0.004592 0.0004152 0 0 - sum over m+zeta 2.968 0.2287 0 0 -pz 0 1.996 0.0002096 0 0 -px 0 1.996 0.0002096 0 0 -py 0 1.996 0.0002096 0 0 - sum over m 5.989 0.0006289 0 0 -pz 1 0.002945 0.0003248 0 0 -px 1 0.002945 0.0003248 0 0 -py 1 0.002945 0.0003248 0 0 - sum over m 0.008836 0.0009743 0 0 - sum over m+zeta 5.998 0.001603 0 0 -dz^2 0 1.479 0.4475 0 0 -dxz 0 1.342 0.5633 0 0 -dyz 0 1.342 0.5633 0 0 -dx^2-y^2 0 1.479 0.4475 0 0 -dxy 0 1.342 0.5633 0 0 - sum over m 6.983 2.585 0 0 -dz^2 1 0.01938 -0.004708 0 0 -dxz 1 -0.01391 0.001151 0 0 -dyz 1 -0.01391 0.001151 0 0 -dx^2-y^2 1 0.01938 -0.004708 0 0 -dxy 1 -0.01391 0.001151 0 0 - sum over m -0.002979 -0.005963 0 0 - sum over m+zeta 6.98 2.579 0 0 -fz^3 0 0.0005636 0.0001351 0 0 -fxz^2 0 0.0002113 5.065e-05 0 0 -fyz^2 0 0.0002113 5.065e-05 0 0 +s 0 1.545 0.246 0 0 + sum over m 1.545 0.246 0 0 +s 1 1.868 0.02998 0 0 + sum over m 1.868 0.02998 0 0 +s 2 -0.4191 0.02441 0 0 + sum over m -0.4191 0.02441 0 0 +s 3 0.005362 0.0007264 0 0 + sum over m 0.005362 0.0007264 0 0 + sum over m+zeta 3 0.3011 0 0 +pz 0 1.998 -0.0002068 0 0 +px 0 1.998 -0.0002068 0 0 +py 0 1.998 -0.0002068 0 0 + sum over m 5.993 -0.0006205 0 0 +pz 1 0.0019 0.0005123 0 0 +px 1 0.0019 0.0005123 0 0 +py 1 0.0019 0.0005123 0 0 + sum over m 0.005701 0.001537 0 0 + sum over m+zeta 5.999 0.0009165 0 0 +dz^2 0 1.826 0.07125 0 0 +dxz 0 1.101 0.8066 0 0 +dyz 0 1.101 0.8066 0 0 +dx^2-y^2 0 1.826 0.07125 0 0 +dxy 0 1.101 0.8066 0 0 + sum over m 6.955 2.562 0 0 +dz^2 1 0.02385 -0.0006012 0 0 +dxz 1 -0.0007968 0.001795 0 0 +dyz 1 -0.0007968 0.001795 0 0 +dx^2-y^2 1 0.02385 -0.0006012 0 0 +dxy 1 -0.0007968 0.001795 0 0 + sum over m 0.04531 0.004182 0 0 + sum over m+zeta 7 2.566 0 0 +fz^3 0 0.000362 0.0004354 0 0 +fxz^2 0 0.0001357 0.0001633 0 0 +fyz^2 0 0.0001357 0.0001633 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.0003548 9.188e-05 0 0 -f3yx^2-y^3 0 0.0003548 9.188e-05 0 0 - sum over m 0.001703 0.000441 0 0 - sum over m+zeta 0.001703 0.000441 0 0 -Total Charge on atom: Fe 15.94 -Total Magnetism on atom: Fe (2.76, 0, 0) +fx^3-3*xy^2 0 0.0002262 0.0002721 0 0 +f3yx^2-y^3 0 0.0002262 0.0002721 0 0 + sum over m 0.001086 0.001306 0 0 + sum over m+zeta 0.001086 0.001306 0 0 +Total Charge on atom: Fe 16 +Total Magnetism on atom: Fe (2.87, 0, 0) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.634 -0.2291 0 0 - sum over m 1.634 -0.2291 0 0 -s 1 1.832 -0.02183 0 0 - sum over m 1.832 -0.02183 0 0 -s 2 -0.438 0.02281 0 0 - sum over m -0.438 0.02281 0 0 -s 3 0.00443 -0.0005119 0 0 - sum over m 0.00443 -0.0005119 0 0 - sum over m+zeta 3.032 -0.2287 0 0 -pz 0 1.997 0.0001636 0 0 -px 0 1.997 0.0001636 0 0 -py 0 1.997 0.0001636 0 0 - sum over m 5.991 0.0004907 0 0 -pz 1 0.002714 -0.00035 0 0 -px 1 0.002714 -0.00035 0 0 -py 1 0.002714 -0.00035 0 0 - sum over m 0.008141 -0.00105 0 0 - sum over m+zeta 5.999 -0.0005594 0 0 -dz^2 0 1.824 0.06522 0 0 -dxz 0 1.111 -0.7818 0 0 -dyz 0 1.111 -0.7818 0 0 -dx^2-y^2 0 1.824 0.06522 0 0 -dxy 0 1.111 -0.7818 0 0 - sum over m 6.98 -2.215 0 0 -dz^2 1 0.02318 -0.001839 0 0 -dxz 1 -0.002287 -0.002357 0 0 -dyz 1 -0.002287 -0.002357 0 0 -dx^2-y^2 1 0.02318 -0.001839 0 0 -dxy 1 -0.002287 -0.002357 0 0 - sum over m 0.0395 -0.01075 0 0 - sum over m+zeta 7.02 -2.226 0 0 -fz^3 0 0.0004335 -0.000483 0 0 -fxz^2 0 0.0001626 -0.0001811 0 0 -fyz^2 0 0.0001626 -0.0001811 0 0 +s 0 1.545 -0.246 0 0 + sum over m 1.545 -0.246 0 0 +s 1 1.868 -0.02998 0 0 + sum over m 1.868 -0.02998 0 0 +s 2 -0.4191 -0.02441 0 0 + sum over m -0.4191 -0.02441 0 0 +s 3 0.005362 -0.0007264 0 0 + sum over m 0.005362 -0.0007264 0 0 + sum over m+zeta 3 -0.3011 0 0 +pz 0 1.998 0.0002068 0 0 +px 0 1.998 0.0002068 0 0 +py 0 1.998 0.0002068 0 0 + sum over m 5.993 0.0006205 0 0 +pz 1 0.0019 -0.0005123 0 0 +px 1 0.0019 -0.0005123 0 0 +py 1 0.0019 -0.0005123 0 0 + sum over m 0.005701 -0.001537 0 0 + sum over m+zeta 5.999 -0.0009165 0 0 +dz^2 0 1.826 -0.07125 0 0 +dxz 0 1.101 -0.8066 0 0 +dyz 0 1.101 -0.8066 0 0 +dx^2-y^2 0 1.826 -0.07125 0 0 +dxy 0 1.101 -0.8066 0 0 + sum over m 6.955 -2.562 0 0 +dz^2 1 0.02385 0.0006012 0 0 +dxz 1 -0.0007968 -0.001795 0 0 +dyz 1 -0.0007968 -0.001795 0 0 +dx^2-y^2 1 0.02385 0.0006012 0 0 +dxy 1 -0.0007968 -0.001795 0 0 + sum over m 0.04531 -0.004182 0 0 + sum over m+zeta 7 -2.566 0 0 +fz^3 0 0.000362 -0.0004354 0 0 +fxz^2 0 0.0001357 -0.0001633 0 0 +fyz^2 0 0.0001357 -0.0001633 0 0 fzx^2-zy^2 0 0 0 0 0 fxyz 0 0 0 0 0 -fx^3-3*xy^2 0 0.0002707 -0.000296 0 0 -f3yx^2-y^3 0 0.0002707 -0.000296 0 0 - sum over m 0.0013 -0.001421 0 0 - sum over m+zeta 0.0013 -0.001421 0 0 -Total Charge on atom: Fe 16.06 -Total Magnetism on atom: Fe (-2.451, 0, 0) +fx^3-3*xy^2 0 0.0002262 -0.0002721 0 0 +f3yx^2-y^3 0 0.0002262 -0.0002721 0 0 + sum over m 0.001086 -0.001306 0 0 + sum over m+zeta 0.001086 -0.001306 0 0 +Total Charge on atom: Fe 16 +Total Magnetism on atom: Fe (-2.87, 0, 0) diff --git a/tests/integrate/204_NO_NC_magnetic/result.ref b/tests/integrate/204_NO_NC_magnetic/result.ref index 18886b7128..f25bf05159 100644 --- a/tests/integrate/204_NO_NC_magnetic/result.ref +++ b/tests/integrate/204_NO_NC_magnetic/result.ref @@ -1,5 +1,5 @@ -etotref -6446.980022159326 -etotperatomref -3223.4900110797 +etotref -6445.388690278916 +etotperatomref -3222.6943451395 Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h diff --git a/tests/integrate/815_NO_LT_sc/result.ref b/tests/integrate/815_NO_LT_sc/result.ref index a13e5a9b84..a5027ffade 100644 --- a/tests/integrate/815_NO_LT_sc/result.ref +++ b/tests/integrate/815_NO_LT_sc/result.ref @@ -1,5 +1,5 @@ -etotref -31.5522779370421880 -etotperatomref -15.7761389685 -totalforceref 4.363748 -totalstressref 16.548948 +etotref -31.55218156028316 +etotperatomref -15.7760907801 +totalforceref 4.362792 +totalstressref 16.539050 totaltimeref +0.28151 diff --git a/tests/integrate/816_NO_LT_fcc/result.ref b/tests/integrate/816_NO_LT_fcc/result.ref index 1019982ab0..0fedae1739 100644 --- a/tests/integrate/816_NO_LT_fcc/result.ref +++ b/tests/integrate/816_NO_LT_fcc/result.ref @@ -1,5 +1,5 @@ -etotref -31.5586099491757714 -etotperatomref -15.7793049746 -totalforceref 4.320405 -totalstressref 69.851062 +etotref -31.55860755393192 +etotperatomref -15.7793037770 +totalforceref 4.320294 +totalstressref 69.859578 totaltimeref +0.29084 diff --git a/tests/integrate/817_NO_LT_bcc/result.ref b/tests/integrate/817_NO_LT_bcc/result.ref index 543ffa5d20..7e62ed2846 100644 --- a/tests/integrate/817_NO_LT_bcc/result.ref +++ b/tests/integrate/817_NO_LT_bcc/result.ref @@ -1,5 +1,5 @@ -etotref -31.5560011218210086 -etotperatomref -15.7780005609 -totalforceref 4.386918 -totalstressref 33.522438 +etotref -31.55598304921373 +etotperatomref -15.7779915246 +totalforceref 4.386716 +totalstressref 33.521411 totaltimeref +0.24268 diff --git a/tests/integrate/818_NO_LT_hexagonal/result.ref b/tests/integrate/818_NO_LT_hexagonal/result.ref index e171979940..b0e33b26ac 100644 --- a/tests/integrate/818_NO_LT_hexagonal/result.ref +++ b/tests/integrate/818_NO_LT_hexagonal/result.ref @@ -1,5 +1,5 @@ -etotref -31.5520908317699309 -etotperatomref -15.7760454159 -totalforceref 4.363114 -totalstressref 9.579413 +etotref -31.55201122107934 +etotperatomref -15.7760056105 +totalforceref 4.362376 +totalstressref 9.575073 totaltimeref +0.35736 diff --git a/tests/integrate/819_NO_LT_trigonal/result.ref b/tests/integrate/819_NO_LT_trigonal/result.ref index a5ca1c2e73..843f316075 100644 --- a/tests/integrate/819_NO_LT_trigonal/result.ref +++ b/tests/integrate/819_NO_LT_trigonal/result.ref @@ -1,5 +1,5 @@ -etotref -31.5528615191416399 -etotperatomref -15.7764307596 -totalforceref 4.369720 -totalstressref 23.441004 +etotref -31.55280583587080 +etotperatomref -15.7764029179 +totalforceref 4.369192 +totalstressref 23.430177 totaltimeref +0.27933 diff --git a/tests/integrate/820_NO_LT_st/result.ref b/tests/integrate/820_NO_LT_st/result.ref index 01b619b97d..858a0a0228 100644 --- a/tests/integrate/820_NO_LT_st/result.ref +++ b/tests/integrate/820_NO_LT_st/result.ref @@ -1,5 +1,5 @@ -etotref -31.5520993800260570 -etotperatomref -15.7760496900 -totalforceref 4.362804 -totalstressref 8.279051 +etotref -31.55200679812576 +etotperatomref -15.7760033991 +totalforceref 4.361994 +totalstressref 8.272629 totaltimeref +0.37609 diff --git a/tests/integrate/821_NO_LT_bct/result.ref b/tests/integrate/821_NO_LT_bct/result.ref index cf1f19cdad..fe46943e6a 100644 --- a/tests/integrate/821_NO_LT_bct/result.ref +++ b/tests/integrate/821_NO_LT_bct/result.ref @@ -1,5 +1,5 @@ -etotref -31.5521203236741172 -etotperatomref -15.7760601618 -totalforceref 4.364116 -totalstressref 16.564552 +etotref -31.55203712903516 +etotperatomref -15.7760185645 +totalforceref 4.363566 +totalstressref 16.558671 totaltimeref +0.43911 diff --git a/tests/integrate/822_NO_LT_so/result.ref b/tests/integrate/822_NO_LT_so/result.ref index e52fce83ff..07bd25a562 100644 --- a/tests/integrate/822_NO_LT_so/result.ref +++ b/tests/integrate/822_NO_LT_so/result.ref @@ -1,5 +1,5 @@ -etotref -31.5520400675276278 -etotperatomref -15.7760200338 -totalforceref 4.362698 -totalstressref 5.515517 +etotref -31.55195262750471 +etotperatomref -15.7759763138 +totalforceref 4.361840 +totalstressref 5.511476 totaltimeref +0.48163 diff --git a/tests/integrate/823_NO_LT_baco/result.ref b/tests/integrate/823_NO_LT_baco/result.ref index b260efc15c..73ed9d245a 100644 --- a/tests/integrate/823_NO_LT_baco/result.ref +++ b/tests/integrate/823_NO_LT_baco/result.ref @@ -1,5 +1,5 @@ -etotref -31.5526839326641984 -etotperatomref -15.7763419663 -totalforceref 4.365510 -totalstressref 11.109774 +etotref -31.55261488108960 +etotperatomref -15.7763074405 +totalforceref 4.364904 +totalstressref 11.108157 totaltimeref +0.38856 diff --git a/tests/integrate/824_NO_LT_fco/result.ref b/tests/integrate/824_NO_LT_fco/result.ref index cd9934d94c..ce3d43065c 100644 --- a/tests/integrate/824_NO_LT_fco/result.ref +++ b/tests/integrate/824_NO_LT_fco/result.ref @@ -1,5 +1,5 @@ -etotref -31.2487020859915674 -etotperatomref -15.6243510430 -totalforceref 5.131940 -totalstressref 54.294942 +etotref -31.55277669505392 +etotperatomref -15.7763883475 +totalforceref 4.366670 +totalstressref 22.200564 totaltimeref +0.39518 diff --git a/tests/integrate/825_NO_LT_bco/result.ref b/tests/integrate/825_NO_LT_bco/result.ref index b63588e8dc..c0c2e209b0 100644 --- a/tests/integrate/825_NO_LT_bco/result.ref +++ b/tests/integrate/825_NO_LT_bco/result.ref @@ -1,5 +1,5 @@ -etotref -31.5520313786809794 -etotperatomref -15.7760156893 -totalforceref 4.363800 -totalstressref 11.034303 +etotref -31.55195548883995 +etotperatomref -15.7759777444 +totalforceref 4.363210 +totalstressref 11.030712 totaltimeref +0.41205 diff --git a/tests/integrate/826_NO_LT_sm/result.ref b/tests/integrate/826_NO_LT_sm/result.ref index 22532a8b1a..9066233d7f 100644 --- a/tests/integrate/826_NO_LT_sm/result.ref +++ b/tests/integrate/826_NO_LT_sm/result.ref @@ -1,5 +1,5 @@ -etotref -31.5520527737086560 -etotperatomref -15.7760263869 -totalforceref 4.362650 -totalstressref 5.541590 +etotref -31.55196404609086 +etotperatomref -15.7759820230 +totalforceref 4.361766 +totalstressref 5.538564 totaltimeref +0.53237 diff --git a/tests/integrate/827_NO_LT_bacm/result.ref b/tests/integrate/827_NO_LT_bacm/result.ref index 20da458ef1..e7c82a3889 100644 --- a/tests/integrate/827_NO_LT_bacm/result.ref +++ b/tests/integrate/827_NO_LT_bacm/result.ref @@ -1,5 +1,5 @@ -etotref -31.5520640384933380 -etotperatomref -15.7760320192 -totalforceref 4.363670 -totalstressref 11.082402 +etotref -31.55198157638157 +etotperatomref -15.7759907882 +totalforceref 4.362950 +totalstressref 11.076667 totaltimeref +0.55326 diff --git a/tests/integrate/828_NO_LT_triclinic/result.ref b/tests/integrate/828_NO_LT_triclinic/result.ref index 902117c3b0..5989356afe 100644 --- a/tests/integrate/828_NO_LT_triclinic/result.ref +++ b/tests/integrate/828_NO_LT_triclinic/result.ref @@ -1,5 +1,5 @@ -etotref -31.5519765943269554 -etotperatomref -15.7759882972 -totalforceref 4.362878 -totalstressref 5.908913 +etotref -31.55189601307262 +etotperatomref -15.7759480065 +totalforceref 4.362138 +totalstressref 5.906843 totaltimeref +0.61623 diff --git a/tests/integrate/829_NO_GO_LT_sc/result.ref b/tests/integrate/829_NO_GO_LT_sc/result.ref index d5a989ff75..dea89871e6 100644 --- a/tests/integrate/829_NO_GO_LT_sc/result.ref +++ b/tests/integrate/829_NO_GO_LT_sc/result.ref @@ -1,5 +1,5 @@ -etotref -31.5877408396545114 +etotref -31.58774083965439 etotperatomref -15.7938704198 -totalforceref 4.583282 +totalforceref 4.583280 totalstressref 18.007295 totaltimeref +0.21862