calcspinmix Program
Variables
| Type | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|
| integer | :: | iter | ||||
| logical | :: | l_spinfile | ||||
| logical | :: | l_fvelfile | ||||
| logical | :: | l_torqfile | ||||
| logical | :: | l_torqfile_atom | ||||
| logical | :: | l_spinvecfile_atom | ||||
| logical | :: | l_spinfluxfile_atom | ||||
| character(len=256) | :: | filemode | ||||
| character(len=256) | :: | filename | ||||
| type(inc_TYPE) | :: | inc | ||||
| type(lattice_TYPE) | :: | lattice | ||||
| type(cluster_TYPE) | :: | cluster | ||||
| type(tgmatrx_TYPE) | :: | tgmatrx | ||||
| integer | :: | nsym | ||||
| integer, | allocatable | :: | isym(:) | |||
| type(symmetries_TYPE) | :: | symmetries | ||||
| integer | :: | nkpts | ||||
| integer | :: | nkpts_all | ||||
| integer, | allocatable | :: | kpt2irr(:) | |||
| integer, | allocatable | :: | irr2kpt(:) | |||
| double precision, | allocatable | :: | kpoints(:,:) | |||
| double precision, | allocatable | :: | areas(:) | |||
| double precision, | allocatable | :: | weights(:) | |||
| double precision, | allocatable | :: | fermivel(:,:) | |||
| integer | :: | nsqa | ||||
| integer | :: | ndegen1 | ||||
| integer, | allocatable | :: | ispincomb(:) | |||
| double precision, | allocatable | :: | nvect(:,:) | |||
| double precision, | allocatable | :: | spinval(:,:,:) | |||
| double precision, | allocatable | :: | spinval1(:,:,:) | |||
| double precision, | allocatable | :: | spinmix(:) | |||
| integer | :: | itmp | ||||
| integer | :: | iat | ||||
| double precision, | allocatable | :: | torqval(:,:,:) | |||
| double precision, | allocatable | :: | torqval_atom(:,:,:,:) | |||
| double precision, | allocatable | :: | spinvec_atom(:,:,:,:) | |||
| double precision, | allocatable | :: | spinflux_atom(:,:,:,:) | |||
| double precision, | allocatable | :: | arrtmp1(:,:) | |||
| double precision, | allocatable | :: | arrtmp2(:,:) | |||
| integer | :: | nkpts1 | ||||
| integer | :: | nkpts2 | ||||
| integer | :: | nkpts_all1 | ||||
| integer, | allocatable | :: | kpt2irr1(:) | |||
| integer, | allocatable | :: | irr2kpt1(:) | |||
| double precision, | allocatable | :: | areas1(:) | |||
| double precision, | allocatable | :: | weights1(:) | |||
| double precision, | allocatable | :: | kpoints1(:,:) | |||
| double precision, | allocatable | :: | fermivel1(:,:) | |||
| double precision | :: | pi | ||||
| double precision | :: | BZVol | ||||
| double precision | :: | dos | ||||
| integer | :: | ierr |