diff --git a/source/source_pw/module_pwdft/setup_pot.cpp b/source/source_pw/module_pwdft/setup_pot.cpp index b65d25cdb4..1eef712283 100644 --- a/source/source_pw/module_pwdft/setup_pot.cpp +++ b/source/source_pw/module_pwdft/setup_pot.cpp @@ -7,8 +7,8 @@ #include "source_pw/module_pwdft/VSep_in_pw.h" template -void pw::setup_pot(const int istep, - UnitCell& ucell, // unitcell +void pw::setup_pot(const int istep, + UnitCell& ucell, // unitcell const K_Vectors &kv, // kpoints Structure_Factor &sf, // structure factors elecstate::ElecState *pelec, // pointer of electrons @@ -24,6 +24,16 @@ void pw::setup_pot(const int istep, const Input_para& inp) // input parameters { ModuleBase::TITLE("pw", "setup_pot"); + + //---------------------------------------------------------- + //! 0) DFT-1/2 calculations, sep potential need to generate + // before effective potential calculation + //---------------------------------------------------------- + if (PARAM.inp.dfthalf_type > 0) + { + vsep_cell->generate_vsep_r(pw_rhod[0], sf.strucFac, ucell.sep_cell); + } + //---------------------------------------------------------- //! 1) Renew local pseudopotential //---------------------------------------------------------- @@ -110,21 +120,12 @@ void pw::setup_pot(const int istep, dftu->init(ucell, nullptr, kv.get_nks()); } - //---------------------------------------------------------- - //! 7) DFT-1/2 calculations, sep potential need to generate - // before effective potential calculation - //---------------------------------------------------------- - if (PARAM.inp.dfthalf_type > 0) - { - vsep_cell->generate_vsep_r(pw_rhod[0], sf.strucFac, ucell.sep_cell); - } - return; } template void pw::setup_pot, base_device::DEVICE_CPU>( const int istep, // ionic step - UnitCell& ucell, // unitcell + UnitCell& ucell, // unitcell const K_Vectors &kv, // kpoints Structure_Factor &sf, // structure factors elecstate::ElecState *pelec, // pointer of electrons @@ -142,7 +143,7 @@ template void pw::setup_pot, base_device::DEVICE_CPU>( template void pw::setup_pot, base_device::DEVICE_CPU>( const int istep, // ionic step - UnitCell& ucell, // unitcell + UnitCell& ucell, // unitcell const K_Vectors &kv, // kpoints Structure_Factor &sf, // structure factors elecstate::ElecState *pelec, // pointer of electrons @@ -161,7 +162,7 @@ template void pw::setup_pot, base_device::DEVICE_CPU>( template void pw::setup_pot, base_device::DEVICE_GPU>( const int istep, // ionic step - UnitCell& ucell, // unitcell + UnitCell& ucell, // unitcell const K_Vectors &kv, // kpoints Structure_Factor &sf, // structure factors elecstate::ElecState *pelec, // pointer of electrons @@ -178,7 +179,7 @@ template void pw::setup_pot, base_device::DEVICE_GPU>( template void pw::setup_pot, base_device::DEVICE_GPU>( const int istep, // ionic step - UnitCell& ucell, // unitcell + UnitCell& ucell, // unitcell const K_Vectors &kv, // kpoints Structure_Factor &sf, // structure factors elecstate::ElecState *pelec, // pointer of electrons diff --git a/tests/01_PW/209_PW_DFTHALF/INPUT b/tests/01_PW/209_PW_DFTHALF/INPUT new file mode 100644 index 0000000000..9ab7dce297 --- /dev/null +++ b/tests/01_PW/209_PW_DFTHALF/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ks_solver dav +dfthalf_type 1 + +symmetry 1 +pseudo_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-9 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +dft_functional PBE + +#OUT +out_bandgap true + +pw_seed 1 diff --git a/tests/01_PW/209_PW_DFTHALF/KPT b/tests/01_PW/209_PW_DFTHALF/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/01_PW/209_PW_DFTHALF/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/01_PW/209_PW_DFTHALF/README b/tests/01_PW/209_PW_DFTHALF/README new file mode 100644 index 0000000000..cf0b26281c --- /dev/null +++ b/tests/01_PW/209_PW_DFTHALF/README @@ -0,0 +1 @@ +DFT-1/2 method in PW basis, soc off diff --git a/tests/01_PW/209_PW_DFTHALF/STRU b/tests/01_PW/209_PW_DFTHALF/STRU new file mode 100644 index 0000000000..a6f610156f --- /dev/null +++ b/tests/01_PW/209_PW_DFTHALF/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Li 0.0 Li_ONCV_PBE-1.2.upf upf201 +F 0.0 F_ONCV_PBE-1.2.upf upf201 + +LATTICE_CONSTANT +1.0000000000 + +LATTICE_VECTORS + 0.0000000000 3.8379626543 3.8379626543 + 3.8379626543 0.0000000000 3.8379626543 + 3.8379626543 3.8379626543 0.0000000000 + +SEP_FILES +Li 0 +F 1 F_pbe_50.sep 0.0 2.2 20.0 1.0 + +ATOMIC_POSITIONS +Direct + +Li #label +0.0000 #magnetism +1 #number of atoms + 0.0000000000 0.0000000000 0.0000000000 m 1 1 1 + +F #label +0.0000 #magnetism +1 #number of atoms + 0.5000000000 0.5000000000 0.5000000000 m 1 1 1 diff --git a/tests/01_PW/209_PW_DFTHALF/result.ref b/tests/01_PW/209_PW_DFTHALF/result.ref new file mode 100644 index 0000000000..e59c803047 --- /dev/null +++ b/tests/01_PW/209_PW_DFTHALF/result.ref @@ -0,0 +1,6 @@ +etotref -906.0447337890729 +etotperatomref -453.0223668945 +pointgroupref O_h +spacegroupref O_h +nksibzref 3 +totaltimeref 0.39 diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt index d5a9539192..06af40e6ad 100644 --- a/tests/01_PW/CASES_CPU.txt +++ b/tests/01_PW/CASES_CPU.txt @@ -108,6 +108,7 @@ 206_PW_SCAN_S2 207_PW_skip 208_PW_CG_float +209_PW_DFTHALF 801_PW_LT_sc 802_PW_LT_fcc 803_PW_LT_bcc diff --git a/tests/PP_ORB/F_ONCV_PBE-1.2.upf b/tests/PP_ORB/F_ONCV_PBE-1.2.upf new file mode 100644 index 0000000000..3d1bf0329e --- /dev/null +++ b/tests/PP_ORB/F_ONCV_PBE-1.2.upf @@ -0,0 +1,1229 @@ + + + + F_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 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. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + F 9.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.58478 -1.09879 5 8 8.73495 + 1 1.66223 -0.40834 5 8 8.69707 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.97178 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51125 + 1 2 1.53167 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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9.6390454608E-04 9.4641149753E-04 + 9.2923790432E-04 9.1237771640E-04 8.9582021737E-04 8.7955655363E-04 + 8.6358935654E-04 8.4791361793E-04 8.3252422101E-04 8.1741593981E-04 + 8.0258343870E-04 7.8801694228E-04 7.7370904727E-04 7.5966203457E-04 + 7.4587149723E-04 7.3233293435E-04 7.1904175065E-04 7.0599325597E-04 + 6.9317938062E-04 6.8059225437E-04 6.6823465875E-04 6.5610272883E-04 + 6.4419251855E-04 6.3250000039E-04 + + diff --git a/tests/PP_ORB/F_pbe_50.sep b/tests/PP_ORB/F_pbe_50.sep new file mode 100644 index 0000000000..c8bc18b301 --- /dev/null +++ b/tests/PP_ORB/F_pbe_50.sep @@ -0,0 +1,1046 @@ +Sep.Element F +Sep.XcType pbe +Sep.Orbital p +Sep.Points 1038 +Sep.StripAmount 50 + + diff --git a/tests/PP_ORB/Li_ONCV_PBE-1.2.upf b/tests/PP_ORB/Li_ONCV_PBE-1.2.upf new file mode 100644 index 0000000000..86f55672c1 --- /dev/null +++ b/tests/PP_ORB/Li_ONCV_PBE-1.2.upf @@ -0,0 +1,1228 @@ + + + + Li_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 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. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# 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 1.74553 -1.90562 5 8 7.75888 + 1 1.40824 0.11292 5 8 11.11410 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89499 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.80000 + 1 2 1.03347 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 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 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