diff --git a/README.md b/README.md index 57b40feb..36aa9194 100644 --- a/README.md +++ b/README.md @@ -15,7 +15,7 @@ QQ group number : 709225749 WannierTools was initialized by QuanSheng Wu (IOP CAS) and Shengnan Zhang (IOP CAS) at IOP CAS Beijing in 2012. Now, it's an open-source software, there are serveral contributors including -* Changming Yue (UniFR CH) : symmetrization of Wannier tight-binding Hamiltonian and obtain phonon tight-binding Hamiltonian. +* Changming Yue (SusTech) : symmetrization of Wannier tight-binding Hamiltonian and obtain phonon tight-binding Hamiltonian. * Yifei Guan (EPFL CH) : Landau level calculation. * Tiantian Zhang (Tokyo Institute of Technology ): LOTO correction in phonon systems. * Yi Liu (BNU Beijing) : Ruge-Kutta integration. @@ -62,7 +62,11 @@ For the Wilson loop calculation, please also cite PhysRevB.84.075119 and PhysRev For magnetoresistance calculation, please also cite Magnetoresistance from Fermi surface topology, ShengNan Zhang, QuanSheng Wu, Yi Liu, and Oleg V. Yazyev, Phys. Rev. B 99, 035142 (2019) -For phonon system calculation, please cite "PhononTB: a tool to construct tight-binding model for phonon systems, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/phonopyTB, Changming Yue" +For non-magnetic symmetrization processing, please cite "wannhr_symm: A tool for symmetrization of non-magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm/, Changming Yue". + +For magnetic symmetrization processing, please cite "wannhr_symm_Mag: A tool for symmetrization of magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm_Mag, Changming Yue". + +For phonon system calculation, please cite "PhononTB: a tool to construct tight-binding model for phonon systems, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/phonopyTB, Changming Yue". Reference diff --git a/examples/Co2MnGa/wannier90_hr.dat.tar.gz b/examples/Co2MnGa/wannier90_hr.dat.tar.gz index 2f95e175..f384e5b8 100644 Binary files a/examples/Co2MnGa/wannier90_hr.dat.tar.gz and b/examples/Co2MnGa/wannier90_hr.dat.tar.gz differ diff --git a/src/Boltz_transport_anomalous.f90 b/src/Boltz_transport_anomalous.f90 index 37f8355a..9ff3c2b2 100644 --- a/src/Boltz_transport_anomalous.f90 +++ b/src/Boltz_transport_anomalous.f90 @@ -50,6 +50,7 @@ subroutine sigma_AHC NumberofEta = 9 allocate(eta_array(NumberofEta)) + allocate(T_list(NumT)) allocate( energy(OmegaNum)) allocate( sigma_tensor_ahc (3, OmegaNum, NumberofEta)) sigma_tensor_ahc = 0d0 diff --git a/src/main.f90 b/src/main.f90 index 2a567c1d..f968e989 100644 --- a/src/main.f90 +++ b/src/main.f90 @@ -24,8 +24,10 @@ ! version 2.6.1 At Beijing, China, April 10. 2022 clean for the Wannier90 tutorial 2022 ! version 2.7.0 At IOP CAS Beijing, China, July 22. 2023, added ANE, SHC, ! added symmetrization part for magnetic hamiltonian fixed several bugs +! version 2.7.1 At IOP CAS Beijing, China, May 6 2024, try to build interface with openmx +! to adapted the non-orthogonal basis; fixed several bugs ! -! Corresponding to : wuquansheng@gmail.com, quansheng.wu@iphy.ac.cn +! Corresponding to Quansheng Wu: wuquansheng@gmail.com, quansheng.wu@iphy.ac.cn ! ! License: GPL V3 !--------+--------+--------+--------+--------+--------+--------+------! diff --git a/src/readHmnR.f90 b/src/readHmnR.f90 index d2d32174..70ed2f71 100644 --- a/src/readHmnR.f90 +++ b/src/readHmnR.f90 @@ -799,7 +799,7 @@ subroutine readsparse_overlap 1003 continue close(13) - if (cpuid.eq.0) write(stdout, '(a, i10)')' >> Number of non-zeros splen_overlap_input', splen_overlap_input + if (cpuid.eq.0) write(stdout, '(a, i20)')' >> Number of non-zeros splen_overlap_input', splen_overlap_input if (cpuid.eq.0) write(stdout, '(a)')' >> Sparse overlap matrix reading finished ' return @@ -897,7 +897,7 @@ subroutine readsparse_valley_operator Nrpts_valley=ir if (cpuid.eq.0) write(stdout, '(a, i6)')' >> Nrpts_valley is ', Nrpts_valley - if (cpuid.eq.0) write(stdout, '(a)')' >> splen_valley_input', splen_valley_input, j + if (cpuid.eq.0) write(stdout, '(a, 2i10)')' >> splen_valley_input', splen_valley_input, j if (cpuid.eq.0) write(stdout, '(a)')' >> Valley operator reading finished ' return diff --git a/utility/Readme.md b/utility/Readme.md index b52a345e..441ed052 100644 --- a/utility/Readme.md +++ b/utility/Readme.md @@ -5,16 +5,16 @@ A python tool based on Phononpy to generate phonon tight-binding Hamiltonian whose format is similar to wannier90\_hr.dat produced by Wannier90. -Author: Changming Yue, Institute of Physics, CAS. -Email: yuechangming8@gmail.com +Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China. +Email: yuecm@sustech.edu.cn; yuechangming8@gmail.com 2. **wannhr\_symm** and **wannhr\_symm\_Mag** Python tools to symmetrize the tight binding model wannier90\_hr.dat without and with magnetization. -Author: Changming Yue, Institute of Physics, CAS. -Email: yuechangming8@gmail.com +Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China. +Email: yuecm@sustech.edu.cn; yuechangming8@gmail.com 3. **twisted\_graphene\_system\_kp\_model** diff --git a/utility/phonopyTB/README.txt b/utility/phonopyTB/README.txt index 38003359..5f65ce4c 100644 --- a/utility/phonopyTB/README.txt +++ b/utility/phonopyTB/README.txt @@ -1,3 +1,6 @@ +Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China. +Email: yuecm@sustech.edu.cn; yuechangming8@gmail.com + # it is well tested with phonopy==1.11.8 A python tool based on Phononpy to generate phonon tight-binding Hamiltonian diff --git a/utility/phonopyTB/phonon_hr.py b/utility/phonopyTB/phonon_hr.py index 1a56f07e..53ccc93f 100755 --- a/utility/phonopyTB/phonon_hr.py +++ b/utility/phonopyTB/phonon_hr.py @@ -68,7 +68,7 @@ def print_author(): print(""" A python tool based on Phononpy to generate phonon tight-binding Hamiltonian whose format is similar to wannier90_hr.dat produced by Wannier90. - Author: Changming Yue, Institute of Physics, CAS. + Author: Changming Yue, Department of Physics, Southern University of Science and Technology. email: yuechangming8@gmail.com """) diff --git a/utility/wannhr_symm/README b/utility/wannhr_symm/README index 5601c088..e5cf1cf0 100644 --- a/utility/wannhr_symm/README +++ b/utility/wannhr_symm/README @@ -1,12 +1,15 @@ +Citing Policy: +For non-magnetic symmetrization processing, please cite "wannhr_symm: A tool for symmetrization of non-magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm/, Changming Yue". +For magnetic symmetrization processing, please cite "wannhr_symm_Mag: A tool for symmetrization of magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm_Mag, Changming Yue". + New feature: if you put an empty file "write_symmop.flag" in the symmetrization folder, then representation matrices of all the space group operations in the wannier basis will be generated. This would be helful to write down Mirror matrix to calculate, e.g. mirror Chern number. -Copyright: Changming Yue, Institute of Physics, Chinese Academy of Sciences. -Email: yuechangming8@gmail.com +Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China. +Email: yuecm@sustech.edu.cn; yuechangming8@gmail.com -A tool for symmetrization of non-magnetic wannier90_hr.dat. Generally there are some violations to symmetry of wannier Hamiltonian due to numerical errors, bad disentanglements, asymmetry of Wigner-Sceitz cell. The tool diff --git a/utility/wannhr_symm/symmhr_addrptblock/symmhr_addrptblock.py b/utility/wannhr_symm/symmhr_addrptblock/symmhr_addrptblock.py index 23fb9229..88c01cb1 100644 --- a/utility/wannhr_symm/symmhr_addrptblock/symmhr_addrptblock.py +++ b/utility/wannhr_symm/symmhr_addrptblock/symmhr_addrptblock.py @@ -15,7 +15,7 @@ if __name__ == '__main__': # the original wannier110_hr.dat - print ">>> copyright Changming YUE@IOP,CAS, CHINA. yuechangming8@gmail.com" + print ">>> copyright: Changming Yue from Department of Physics, Southern University of Science and Technology (SusTech, China). yuechangming8@gmail.com" print ">>> Loading wannier90_hr.dat ..." # max hopping distance in terms of lattice vector -sdim to sdim diff --git a/utility/wannhr_symm_Mag/README b/utility/wannhr_symm_Mag/README index fce49c90..d4512894 100644 --- a/utility/wannhr_symm_Mag/README +++ b/utility/wannhr_symm_Mag/README @@ -1,6 +1,9 @@ -Copyright: Changming Yue, Departtment of Physics, University of Fribourg -(SusTech from 08/2023) -Email: yuechangming8@gmail.com, changming.yue@unifr.ch +Citing Policy: +For non-magnetic symmetrization processing, please cite "wannhr_symm: A tool for symmetrization of non-magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm/, Changming Yue". +For magnetic symmetrization processing, please cite "wannhr_symm_Mag: A tool for symmetrization of magnetic WannierTB, https://github.com/quanshengwu/wannier\_tools/tree/master/utility/wannhr_symm_Mag, Changming Yue". + +Copyright: Changming Yue from Department of Physics, Southern University of Science and Technology (SusTech, China) +Email: yuechangming8@gmail.com, yuecm@sustech.edu.cn A tool for symmetrization of magnetic tight-binding Hamiltonian generated by the wannier90. diff --git a/utility/wannhr_symm_Mag/symmhr_addrptblock/symmhr_addrptblock_magnetic_conjugate_when_primed.py b/utility/wannhr_symm_Mag/symmhr_addrptblock/symmhr_addrptblock_magnetic_conjugate_when_primed.py index a3f32915..aaaaa3ad 100644 --- a/utility/wannhr_symm_Mag/symmhr_addrptblock/symmhr_addrptblock_magnetic_conjugate_when_primed.py +++ b/utility/wannhr_symm_Mag/symmhr_addrptblock/symmhr_addrptblock_magnetic_conjugate_when_primed.py @@ -15,7 +15,7 @@ if __name__ == '__main__': # the original wannier110_hr.dat - print ">>> copyright: Changming Yue, Univeristy of Fribourg+Sustech. yuechangming8@gmail.com" + print ">>> copyright: Changming Yue from Department of Physics, Southern University of Science and Technology (SusTech, China). yuechangming8@gmail.com" nsymm_mag = 0; mag_symm_index=[]; primed_index=[] rotmap = np.zeros((natom_wan),np.int32) # rot map for atoms