Commit 2712fa64 authored by Gregor Michalicek's avatar Gregor Michalicek

Rewrote chkmt.f90.

This commit introduces the new chkmt.f90. Besides some exceptions this
new routine should yield the same results as the old one. With a runtime
scaling of O(N_atoms) it overcomes the bad O(N_atoms^4) scaling of the
old pendant.
parent 4b05079c
...@@ -36,7 +36,8 @@ global/constants.f inpgen/element.f inpgen/atom_input.f inpgen/crystal.f inpgen/ ...@@ -36,7 +36,8 @@ global/constants.f inpgen/element.f inpgen/atom_input.f inpgen/crystal.f inpgen/
inpgen/atom_sym.f inpgen/generator.f inpgen/read_record.f inpgen/soc_or_ssdw.f inpgen/symproperties.f inpgen/atom_sym.f inpgen/generator.f inpgen/read_record.f inpgen/soc_or_ssdw.f inpgen/symproperties.f
inpgen/bravais_symm.f inpgen/set_atom_core.f inpgen/spg_gen.f global/triang.f inpgen/bravais_symm.f inpgen/set_atom_core.f inpgen/spg_gen.f global/triang.f
inpgen/closure.f inpgen/lapw_input.f inpgen/struct_input.f inpgen/write_struct.f inpgen/closure.f inpgen/lapw_input.f inpgen/struct_input.f inpgen/write_struct.f
global/hybridmix.f io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f io/rw_symfile.f global/hybridmix.f io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f io/rw_symfile.f
global/sort.f
) )
set(inpgen_F90 io/xsf_io.f90 set(inpgen_F90 io/xsf_io.f90
......
This diff is collapsed.
...@@ -96,6 +96,7 @@ ...@@ -96,6 +96,7 @@
oneD%odd%k3 = 0 ; oneD%odd%M =0 ; oneD%odd%nn2d = 1 oneD%odd%k3 = 0 ; oneD%odd%M =0 ; oneD%odd%nn2d = 1
ENDIF ENDIF
!-odim !-odim
atoms%nat = atoms%natd ! This is preliminary. The value of nat changes later.
ALLOCATE ( atoms%nz(atoms%ntypd),atoms%relax(3,atoms%ntypd),atoms%nlhtyp(atoms%ntype)) ALLOCATE ( atoms%nz(atoms%ntypd),atoms%relax(3,atoms%ntypd),atoms%nlhtyp(atoms%ntype))
ALLOCATE ( sphhar%clnu(sphhar%memd,0:sphhar%nlhd,sphhar%ntypsd),stars%ustep(stars%n3d) ) ALLOCATE ( sphhar%clnu(sphhar%memd,0:sphhar%nlhd,sphhar%ntypsd),stars%ustep(stars%n3d) )
ALLOCATE ( stars%ig(-stars%k1d:stars%k1d,-stars%k2d:stars%k2d,-stars%k3d:stars%k3d),stars%ig2(stars%n3d),stars%igz(stars%n3d) ) ALLOCATE ( stars%ig(-stars%k1d:stars%k1d,-stars%k2d:stars%k2d,-stars%k3d:stars%k3d),stars%ig2(stars%n3d),stars%igz(stars%n3d) )
......
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