1. added -DARPACK in the Makefile to control whether use ARPACK or no…

…t; 2. try to support non-orthogonal basis read from openmx; 3. redefined the sparse hr.dat where the degeneracy number of R points are removed; fixed several bugs when gfortran fails
quanshengwu · May 6, 2024 · 5294e1c · 5294e1c
1 parent b65b436
commit 5294e1c
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diff --git a/examples/Bi2Se3/wt.in b/examples/Bi2Se3/wt.in
@@ -29,8 +29,7 @@ Se pz px py
 !> bulk band structure calculation flag
 &CONTROL
 BulkBand_calc         = T
-!BulkBand_points_calc  = T
-Symmetry_Import_calc = T
+BulkBand_points_calc  = T
 /
 
 &SYSTEM

diff --git a/examples/MoTe2/bulk/wt.in b/examples/MoTe2/bulk/wt.in
@@ -23,10 +23,10 @@ SOC = 1                 ! soc
 
 &PARAMETERS
 E_arc = -5          ! specify the Fermi energy
-OmegaNum = 32       ! omega number       
+OmegaNum = 50       ! omega number       
 OmegaMin = -0.6     ! energy interval
 OmegaMax =  0.2     ! energy interval
-Nk1 = 10           ! number k points 
+Nk1 = 40           ! number k points 
 NP = 1              ! number of principle layers
 /
 

diff --git a/examples/WTe2/wannier90.win b/examples/WTe2/wannier90.win
@@ -1,16 +1,257 @@
-num_bands = 192 
+num_bands = 192  ! set to NBANDS by VASP
 num_wann = 96
 
-dis_num_iter = 2000
-num_iter = 100
+dis_num_iter = 1000
+num_iter =   0
+!postproc_setup = .true.
+iprint=2
+!wvfn_formatted=.true.
+!bands_plot = .true.
 
+!min of outer window
 dis_win_min = -1.0
 dis_win_max = 16     
+!inner - 
 dis_froz_min = 6.0000
 dis_froz_max = 8.0000
+wvfn_formatted=.true.
+bands_plot = .true.
 hr_plot =.true.
 
 begin projections
 W : s; dxy; dyz; dxz; dx2-y2; dz2
 Te : px; py; pz
 end projections
+
+
+begin kpoint_path
+G 0.00000  0.00000 0.0000 Y 0.00000  0.50000 0.0000
+Y 0.00000  0.50000 0.0000 S 0.50000  0.50000 0.0000
+S 0.50000  0.50000 0.0000 X 0.50000  0.00000 0.0000
+X 0.50000  0.00000 0.0000 G 0.00000  0.00000 0.0000
+G 0.00000  0.00000 0.0000 Z 0.00000  0.00000 0.5000
+Z 0.00000  0.00000 0.5000 T 0.00000  0.50000 0.5000
+T 0.0 0.5 0.5 R 0.5 0.5 0.5
+R 0.5 0.5 0.5 U 0.5 0.0 0.5
+U 0.5 0.0 0.5 Z 0.0 0.0 0.5 
+end kpoint_path
+
+spinors = .true.
+
+begin unit_cell_cart
+     3.4770000     0.0000000     0.0000000
+     0.0000000     6.2490000     0.0000000
+     0.0000000     0.0000000    14.0180000
+end unit_cell_cart
+
+begin atoms_cart
+W        0.0000000     3.7532744    10.7171100
+W        0.0000000     0.2487102     3.9214640
+W        1.7385000     2.4957256     3.7081100
+W        1.7385000     6.0002898    10.9304640
+Te       0.0000000     5.3592049    12.8934045
+Te       1.7385000     0.8897951     5.8844045
+Te       0.0000000     4.0387912     5.2657902
+Te       1.7385000     2.2102088    12.2747902
+Te       0.0000000     1.8650141     1.7432069
+Te       1.7385000     4.3839859     8.7522069
+Te       0.0000000     1.2949178     9.3695597
+Te       1.7385000     4.9540822     2.3605597
+end atoms_cart
+
+mp_grid =     8     6     4
+
+begin kpoints
+      0.000000000000      0.000000000000      0.000000000000
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+      0.250000000000      0.000000000000      0.000000000000
+      0.375000000000      0.000000000000      0.000000000000
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+      0.250000000000      0.166666666667      0.000000000000
+      0.375000000000      0.166666666667      0.000000000000
+      0.500000000000      0.166666666667      0.000000000000
+     -0.375000000000      0.166666666667      0.000000000000
+     -0.250000000000      0.166666666667      0.000000000000
+     -0.125000000000      0.166666666667      0.000000000000
+      0.000000000000      0.333333333333      0.000000000000
+      0.125000000000      0.333333333333      0.000000000000
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+      0.375000000000      0.333333333333      0.000000000000
+      0.500000000000      0.333333333333      0.000000000000
+     -0.375000000000      0.333333333333      0.000000000000
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+      0.500000000000      0.500000000000      0.000000000000
+     -0.375000000000      0.500000000000      0.000000000000
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+     -0.375000000000      0.500000000000     -0.250000000000
+     -0.250000000000      0.500000000000     -0.250000000000
+     -0.125000000000      0.500000000000     -0.250000000000
+      0.000000000000     -0.333333333333     -0.250000000000
+      0.125000000000     -0.333333333333     -0.250000000000
+      0.250000000000     -0.333333333333     -0.250000000000
+      0.375000000000     -0.333333333333     -0.250000000000
+      0.500000000000     -0.333333333333     -0.250000000000
+     -0.375000000000     -0.333333333333     -0.250000000000
+     -0.250000000000     -0.333333333333     -0.250000000000
+     -0.125000000000     -0.333333333333     -0.250000000000
+      0.000000000000     -0.166666666667     -0.250000000000
+      0.125000000000     -0.166666666667     -0.250000000000
+      0.250000000000     -0.166666666667     -0.250000000000
+      0.375000000000     -0.166666666667     -0.250000000000
+      0.500000000000     -0.166666666667     -0.250000000000
+     -0.375000000000     -0.166666666667     -0.250000000000
+     -0.250000000000     -0.166666666667     -0.250000000000
+     -0.125000000000     -0.166666666667     -0.250000000000
+end kpoints
diff --git a/examples/WTe2/wt.in b/examples/WTe2/wt.in
@@ -68,8 +68,8 @@ E_arc = 0.0         ! energy for calculate Fermi Arc
 OmegaNum = 400      ! omega number       
 OmegaMin = -0.6     ! energy interval
 OmegaMax =  0.5     ! energy interval
-Nk1 =  41            ! number k points 
-Nk2 =  41            ! number k points 
+Nk1 =  6             ! number k points 
+Nk2 =  6             ! number k points 
 Nk3 =  6             ! number k points 
 NP = 1              ! number of principle layers
 Gap_threshold = 0.001 ! threshold for GapCube output

diff --git a/src/Boltz_transport_anomalous.f90 b/src/Boltz_transport_anomalous.f90
@@ -111,8 +111,8 @@ subroutine sigma_AHC
         write(outfileindex, '(a)')'set xlabel "Energy (eV)"'
         write(outfileindex, '(a)')'set ylabel "AHC (S/cm)"'
         write(outfileindex, '(5a)')"plot '",  trim(adjustl(ahcfilename)),  "' u 1:2 w l title '\sigma_{xy}' lc rgb 'red' lw 4, \"
-        write(outfileindex, '(5a)')"'",  trim(adjustl(ahcfilename)), "' u 1:3 w l title '\sigma_{zx}' lc rgb 'blue' lw 4, \"
-        write(outfileindex, '(5a)')"'", trim(adjustl(ahcfilename)), "' u 1:4 w l title '\sigma_{xz}' lc rgb 'orange' lw 4 "
+        write(outfileindex, '(5a)')"'",  trim(adjustl(ahcfilename)), "' u 1:3 w l title '\sigma_{yz}' lc rgb 'blue' lw 4, \"
+        write(outfileindex, '(5a)')"'", trim(adjustl(ahcfilename)), "' u 1:4 w l title '\sigma_{zx}' lc rgb 'orange' lw 4 "
         close(outfileindex)
      endif
 

diff --git a/src/Makefile.gfortran b/src/Makefile.gfortran
@@ -1,4 +1,5 @@
-obj =  module.o sparse.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+OBJ =  module.o sparse.o wt_aux.o math_lib.o mgmres.o symmetry.o \
+		  readHmnR.o inverse.o proteus.o \
        eigen.o ham_qlayer2qlayer.o psi.o unfolding.o rand.o \
   		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
        readinput.o fermisurface.o surfgreen.o surfstat.o \
@@ -12,28 +13,48 @@ obj =  module.o sparse.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o pro
 	main.o
 
 # compiler
-f90  = gfortran -cpp -DINTELMKL
+#F90  = mpif90 -fpp -DMPI -fpe3 -O3 # -DINTELMKL -DSUPERLU #  -check all -traceback -g
+#F90  = gfortran -fpp #-DMPI -fpe3 -O3 # -DINTELMKL -DSUPERLU #  -check all -traceback -g
+F90  = gfortran -cpp 
+#F90  = ifort -fpp  -DINTELMKL -fpe3 -check all -traceback -g
+#CC = mpicc -fpp -DMPI -fpe3 -O3 # -DINTELMKL -DSUPERLU
+CC = gcc -E #-DMPI -fpe3 -O3 # -DINTELMKL -DSUPERLU
 
-flag = -O3 -ffree-line-length-512  #-g -Wall -Wextra -Warray-temporaries -Wconversion -fimplicit-none -fbacktrace -ffree-line-length-0 -fcheck=all -ffpe-trap=zero,overflow,underflow -finit-real=nan
+INCLUDE = #-I${MKLROOT}/include -I/Users/user/quan/work/workplace/github-repositories/superlu/SRC
+WFLAG = #-nogen-interface
+#OFLAG = -O3 -static-intel
+OFLAG = -O3 -ffree-line-length-512  #-g -Wall -Wextra -Warray-temporaries -Wconversion -fimplicit-none -fbacktrace -ffree-line-length-0 -fcheck=all -ffpe-trap=zero,overflow,underflow -finit-real=nan
+FFLAG = $(OFLAG) $(WFLAG)
+LFLAG = $(OFLAG)
 
-ARPACK=/Users/quan/work/workplace/ARPACK/libarpack_gfortran.a
+# ARPACK LIBRARY
+ARPACK= #-L/usr/local/lib -larpack #/Users/user/quan/work/workplace/ARPACK/libarpack_gfortran.a
+
+# need to specify if -DSUPERLU privided in the F90 
+SUPERLULIB=#/usr/local/lib/libsuperlu.a
 
 # blas and lapack libraries
-#libs = -L/usr/lib/ -llapack -lblas
-
-# Intel MKL also supports with gfortran comipler
+# static linking
+#LIBS = -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
+        ${MKLROOT}/lib/intel64/libmkl_sequential.a \
+        ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl \
+		  ${ARPACK}
+
 # dynamic linking
-libs = ${ARPACK} -L/${MKLROOT}/lib -lmkl_core -lmkl_sequential -lmkl_intel_lp64 -lpthread
+#LIBS = ${ARPACK} -L/${MKLROOT}/lib/intel64 -lmkl_core -lmkl_sequential -lmkl_intel_lp64 -lpthread ${SUPERLULIB}
+LIBS = ${ARPACK} -llapack -lblas
 
-
-main :  $(obj)
-	$(f90) $(obj) -o wt.x $(libs) 
+main : $(OBJ)
+	$(F90) $(LFLAG) $(OBJ) -o wt.x $(LIBS)
 	cp -f wt.x ../bin
 
-.SUFFIXES: .o .f90
+.SUFFIXES: .o .f90 .c
 
 .f90.o :
-	$(f90) -c $(flag) $(includes) $*.f90
+	$(F90) $(FFLAG) $(INCLUDE) -c $*.f90
+.c.o:
+	$(CC) $(CFLAGS) -I$(INCLUDE) -c $< $(VERBOSE)
 
 clean :
 	rm -f *.o *.mod *~ wt.x
+
diff --git a/src/Makefile.gfortran_travis b/src/Makefile.gfortran_travis
@@ -1,4 +1,5 @@
-OBJ =  module.o sparse.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+OBJ =  module.o sparse.o wt_aux.o math_lib.o mgmres.o symmetry.o \
+		  readHmnR.o inverse.o proteus.o \
        eigen.o ham_qlayer2qlayer.o psi.o unfolding.o rand.o \
   		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
        readinput.o fermisurface.o surfgreen.o surfstat.o \