kkrflex Program
Uses
-
- mod_vxcdrv_kkrimp
- type_shapefun
- type_config
- arrayparams
- type_gmat
- mod_read_atominfo
- nrtype
- mod_initldau_kkrimp
- type_gauntshape
- global_variables
- mod_ecoub_kkrimp
- mod_calctmat
- mod_mixstr_kkrimp
- mod_types
- mod_utrafo
- type_tmat
- mod_config
- mod_mpienergy
- mod_rites_kkrimp
- mod_change_nrmin
- mod_energyloop
- mod_read_potential
- mod_wrmoms_kkrimp
- mod_preconditioning
- mod_etotb1_kkrimp
- mod_mathtools
- mod_calcforce
- type_gmatonsite
- mod_vinters2010
- type_density
- type_ldau
- mod_gauntshape
- type_cell
- mod_mixbroyden
- mod_mympi
- mod_gauntharmonics
- mod_espcb_kkrimp
- mod_epotinb_kkrimp
- type_ENERGYPARTS
- mod_version_info
- mod_rhocore_kkrimp
- mod_jmtrx
- mod_timing
- mod_calctmat_bauernew
- mod_vintras_kkrimp
- mod_log
- MOD_AVERAGEWLDAU
- type_gmatbulk
- mod_rhototb_kkrimp
- type_corestate
- mod_convol_kkrimp
- MOD_CALCWLDAU
Variables
| Type | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|
| integer | :: | natom | ||||
| integer | :: | nspin | ||||
| integer | :: | lmaxd | ||||
| integer, | allocatable | :: | lmaxatom(:) | |||
| integer, | allocatable | :: | killatom(:) | |||
| integer, | allocatable | :: | isvatom(:) | |||
| real(kind=dp), | allocatable | :: | zatom(:) | |||
| real(kind=dp), | allocatable | :: | rimpatom_host(:,:) | |||
| real(kind=dp), | allocatable | :: | rimpatom(:,:) | |||
| real(kind=dp), | allocatable | :: | rimpshift(:,:) | |||
| real(kind=dp), | allocatable | :: | vpot(:,:,:,:) | |||
| real(kind=dp) | :: | vpottemp | ||||
| real(kind=dp), | allocatable | :: | vpot_out(:,:,:,:) | |||
| real(kind=dp), | allocatable | :: | cmom(:,:) | |||
| real(kind=dp), | allocatable | :: | cmom_interst(:,:) | |||
| real(kind=dp) | :: | alat | ||||
| integer | :: | itscf | ||||
| real(kind=dp) | :: | vmtzero(2) | ||||
| integer | :: | iatom | ||||
| integer | :: | ispin | ||||
| integer | :: | idummy | ||||
| integer | :: | ilm | ||||
| type(CELL_TYPE), | allocatable | :: | cell(:) | |||
| type(ENERGYPARTS_TYPE) | :: | energyparts | ||||
| type(shapefun_type), | allocatable | :: | shapefun(:) | |||
| type(gauntshape_type), | allocatable | :: | gauntshape(:) | |||
| type(corestate_type), | allocatable | :: | corestate(:) | |||
| type(DENSITY_TYPE), | allocatable | :: | density(:) | |||
| type(config_type) | :: | config | ||||
| type(gmat_type) | :: | gmat | ||||
| type(ldau_type), | allocatable | :: | ldau(:) | |||
| double complex, | allocatable | :: | ez(:) | |||
| double complex, | allocatable | :: | wez(:) | |||
| integer | :: | ielast | ||||
| double complex | :: | llyfac | ||||
| real(kind=dp), | allocatable | :: | intercell_ach(:,:) | |||
| integer | :: | my_rank | ||||
| integer | :: | mpi_size | ||||
| integer | :: | ierror | ||||
| real(kind=8), | parameter | :: | rfpi | = | 3.5449077018110318d0 | |
| character(len=20) | :: | ctemp | ||||
| type(gmatbulk_type) | :: | gmatbulk | ||||
| real(kind=8) | :: | rmsavq | ||||
| real(kind=8) | :: | rmsavm | ||||
| real(kind=8) | :: | mixldau | ||||
| logical | :: | ldau_initial_iter | ||||
| real(kind=8) | :: | sum | ||||
| real(kind=8) | :: | rv | ||||
| integer | :: | irmin1 | ||||
| integer | :: | irc1 | ||||
| integer | :: | ir | ||||
| integer | :: | lmpotin | ||||
| type(gmatonsite_type), | allocatable | :: | gmatonsite(:,:) | |||
| type(tmat_type), | allocatable | :: | tmatll(:,:) | |||
| integer | :: | istop_selfcons |