change version to 2.7.1

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 
 

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

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 : [email protected], [email protected]
+! Corresponding to Quansheng Wu: [email protected], [email protected]
 !
 ! License: GPL V3
 !--------+--------+--------+--------+--------+--------+--------+------!

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

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: [email protected]
+Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China.
+Email:    [email protected]; [email protected]
 
 
 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: [email protected]
+Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China.
+Email:    [email protected]; [email protected]
 
 3. **twisted\_graphene\_system\_kp\_model**
 

utility/phonopyTB/README.txt

@@ -1,3 +1,6 @@
+Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China. 
+Email: [email protected]; [email protected]
+
 # it is well tested with phonopy==1.11.8
 
 A python tool based on Phononpy to generate phonon tight-binding Hamiltonian

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: [email protected]
     """)
 

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:     [email protected]
+Copyright: Changming Yue, Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China.
+Email:    [email protected]; [email protected]
 
-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 

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. [email protected]"
+    print ">>> copyright: Changming Yue from Department of Physics, Southern University of Science and Technology (SusTech, China). [email protected]"
     print ">>> Loading wannier90_hr.dat ..." 
 
     # max hopping distance in terms of lattice vector -sdim to sdim

utility/wannhr_symm_Mag/README

@@ -1,6 +1,9 @@
-Copyright: Changming Yue, Departtment of Physics, University of Fribourg 
-(SusTech from 08/2023)
-Email:     [email protected], [email protected]
+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:     [email protected], [email protected]
 
 A tool for symmetrization of magnetic tight-binding Hamiltonian generated by 
 the wannier90.

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. [email protected]"
+    print ">>> copyright: Changming Yue from Department of Physics, Southern University of Science and Technology (SusTech, China). [email protected]"
 
     nsymm_mag = 0; mag_symm_index=[]; primed_index=[]
     rotmap = np.zeros((natom_wan),np.int32) # rot map for atoms