| Procedure | Location | Procedure Type | Description |
|---|---|---|---|
| add_bfield | mod_bfield | Subroutine | A d d s m a g n e t i c f i e l d t o t h e L L ' e x p a n s i o n o f t h e p o t e n t i a l |
| add_from_outfile | refineBZparts | Subroutine | |
| add_point | refineBZparts | Subroutine | |
| add_sphere | refineBZparts | Subroutine | |
| allocate_cell | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e u n i t c e l l . |
| allocate_clusters | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e c l u s t e r s |
| allocate_cpa | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e C P A t r e a t m e n t |
| allocate_energies | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e e n e r g i e s |
| allocate_expansion | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e f u n c t i o n s f o r t h e e x p a n s i o n o f t h e G r e e n f u n c t i o n |
| allocate_green | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s h a n d l i n g t h e G r e e n f u n c t i o n s |
| allocate_ldau | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e L D A + U a p p r o a c h |
| allocate_ldau_potential | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e p o t e n t i a l s f o r t h e L D A + U a p p r o a c h |
| allocate_locals_tmat_newsolver | mod_tmatnewsolver | Subroutine | W r a p p e r r o u t i n e f o r t h e a l l o c a t i o n / d e a l l o c a t i o n o f t h e a r r a y s f o r t h e tm a t r i x |
| allocate_magnetization | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e m a g n e t i z a t i o n |
| allocate_mesh | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e i n t e g r a t i o n m e s h |
| allocate_misc | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f m i s c a r r a y s |
| allocate_pannels | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e p a n e l s |
| allocate_potential | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e p o t e n t i a l |
| allocate_rel_transformations | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e r e l a t i v i s t i c t r a n s f o r m a t i o n s |
| allocate_relativistic | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e r e l a t i v i s t i c c o r r e c t i o n s |
| allocate_semi_inf_host | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e l e f t a n d r i g h t h o s t f o r t h e c a l c u l a t i o n o f s l a b s |
| allocate_soc | memoryhandling | Subroutine | s u b r o u t i n e h a n d l i n g t h e a l l o c a t i o n / d e a l l o c a t i o n o f a r r a y s t h a t d e s c r i b e t h e s p i n - o r b i t c o u p l i n g ( S O C ) |
| alpha_expectationvalue | mod_spintools | Subroutine | |
| amn2010 | mod_amn2010 | Subroutine | S t r u c t u r e c o n s t a n t s f o r t h e i n t e r s i t e p o t e n t i a l |
| AMNGAUNT | MOD_AMNGAUNT | Subroutine | G a u n t c o e f f i c i e n t s f o r t h e s t r u c t u r e c o n s t a n t s u s e d i n t h e i n t e r s i t e p o t e n t i a l |
| ANALYZEVERT3D | analyzevert3d.f | Subroutine | @# KKRtags: VORONOI geometry Analyze the faces and vertices of the polyhedron. Use criteria for rejecting faces that are too small or vertices that are too close to each other. On output, number of faces and vertices may be reduced after some rejections have taken place. |
| area_triangle | mergerefined | Function | |
| area_triangle | mod_fermisurf_3D | Function | |
| arrayparams_set | arrayparams | Subroutine | D e f i n e c o m m o n a r r a y d i m e n s i o n s b a s e d o n l m a x |
| AssociatedLegendrePolynomial | SpinSphericals | Function | |
| AVERAGEWLDAU | MOD_AVERAGEWLDAU | Subroutine | A v e r a g e d L D A + U p o t e n t i a l |
| BASTRMAT | MOD_BASISTRANSFORM | Subroutine | |
| BESHAN | mod_BESHAN | Subroutine | S p h e r i c a l b e s s e l , h a n k e l a n d n e u m a n n f u n c t i o n s u p t o o r d e r l m a x |
| BESHANK | BesselHankelNeumann | Subroutine | |
| BESHANK | MOD_BESHANK | Subroutine | S p h e r i c a l b e s s e l , h a n k e l a n d n e u m a n n f u n c t i o n s u p t o o r d e r l m a x |
| BESHANK | MOD_BESHANKSRA | Subroutine | S p h e r i c a l b e s s e l , h a n k e l a n d n e u m a n n f u n c t i o n s u p t o o r d e r l m a x |
| BESHANK_SMALLCOMP | MOD_BESHANK | Subroutine | I n i t i a l i z a t i o n o f t h e s m a l l c o m p o n e n t s o f t h e s p h e r i c a l s c a t t e r i n g w a v e f u n c t i o n s |
| BESSEL1 | MOD_BESSEL1 | Subroutine | S p h e r i c a l b e s s e l , h a n k e l a n d n e u m a n n f u n c t i o n s u p t o o r d e r l m a x |
| bshift_ns | mod_main0 | Subroutine | A d d s a c o n s t a n t (V S H I F T ) t o t h e p o t e n t i a l s o f a t o m s |
| bubblesort | mod_tbxccpljijdij | Subroutine | S o r t i n g o f a n a r r a y m a k i n g u s e o f t h e b u b b l e s o r t a p p r o a c h |
| calc_bandstr | mod_bandstr | Subroutine | |
| calc_boltzmann | mod_scattering | Subroutine | |
| calc_condtensor | mod_scattering | Subroutine | |
| calc_fermivel | mod_calconfs | Subroutine | |
| calc_fermivel_new | mod_calconfs | Subroutine | |
| calc_lifetime | mod_scattering | Subroutine | |
| calc_magmom_newmesh | mod_torque | Subroutine | diagonal part (not contained in gaunt-coeff) |
| calc_norm_wavefunc | mod_eigvects | Subroutine | |
| calc_on_fsurf | mod_calconfs | Subroutine | |
| calc_on_fsurf_inputcard | mod_calconfs | Subroutine | |
| calc_orbit_onel | mod_orbitalmoment | Subroutine | C a l c u l a t i o n o f t h e c o n t i b u t i o n o f a g i v e n o r b i t a l t o t h e o r b i t a l m o m e n t |
| calc_orbitalmoment | mod_orbitalmoment | Subroutine | C a l c u l a t i o n o f t h e o r b i t a l m o m e n t |
| calc_proj_wavefunc | mod_eigvects | Subroutine | |
| calc_response_functions_tensors | mod_scattering | Subroutine | |
| calc_scattering_fixk | mod_scattering | Subroutine | |
| calc_scattering_inputcard | mod_scattering | Subroutine | |
| calc_sigma | mod_calccouplingconstants | Subroutine | I n i t i a l i z a t i o n o f P a u l i m a t r i c e s |
| calc_spinvalue_state | mod_calconfs | Subroutine | |
| calc_spinvalue_state_generalized | mod_calconfs | Subroutine | |
| calc_thetallmat | mod_bfield | Subroutine | S h a p e f u n c t i o n L L ' e x p a n s i o n |
| calc_torque | mod_torque | Subroutine | C a l c u l a t i o n o f t h e d e n s i t y f o r t h e n e w s o l v e r |
| calc_wavefun_kpoint | mod_scattering | Subroutine | |
| CALCCGC | MOD_BASISTRANSFORM | Subroutine | |
| calccouplingconstants_writeoutJij | mod_calccouplingconstants | Subroutine | O u t p u t o f e x c h a n g e i n t e r a c t i o n s t o f i l e s |
| calccouplingdeltat | mod_calccouplingconstants | Subroutine | M a t r i x e l e m e n t s o f B x c f o r t h e e x c h a n g e i n t e r a c t i o n s |
| calcforce | mod_calcforce | Subroutine | F o r c e s |
| calcJij | calcJij.f90 | Subroutine | C o m p u t e s t h e e x c h a n g e i n t e r a c t i o n s u s i n g t h e n o n - r e l a t i v i s t i c c o l l i n e a r f o r m u l a |
| calcJijmatrix | mod_calccouplingconstants | Subroutine | R e l a t i v i s t i c e x c h a n g e i n t e r a c t i o n s |
| calclambda | mod_calccouplingconstants | Subroutine | P a u l i m a t r i c e s t r a n s f o r m e d f r o m t h e g l o b a l t o t h e l o c a l f r a m e |
| CALCTMAT | mod_calctmat | Subroutine | C a l c u l a t e t h e tm a t r i c e s f o r t h e a c t u a l s y s t e m |
| calctmat_bauernew | mod_calctmat_bauernew | Subroutine | C a l c u l a t e tm a t r i c e s i n c l u d i n g n o n - c o l l i n e a r m a g n e t i s m a n d |
| CALCTMATFULL | mod_calctmatfull | Subroutine | C a l c u l a t e f u l l tm a t r i c e s ( n o i d e a w h y t h i s i s d o n e ) |
| CALCTREF | mod_calctref | Subroutine | C a l c u l a t e tm a t r i c e s f o r t h e r e f e r e n c e s y s t e m |
| calculate_and_save_weights | mod_calconfs | Subroutine | |
| calculate_dos_int | mod_calconfs | Subroutine | |
| calculate_dos_vis | mod_calconfs | Subroutine | |
| calculate_left | mod_tmatnewsolver | Function | H e l p e r f u n c t i o n w h i c h t e l l s i f t h e l e f t w a v e f u n c t i o n s a r e n e e d e d |
| calculate_lifetime_minmem | mod_scattering | Subroutine | !!$omp parallel private(ikp1, ispin1) !!$omp do collapse (2) !!$omp end do !!$omp end parallel |
| calculate_lifetimeaverage_int | mod_scattering | Subroutine | |
| calculate_lifetimeaverage_vis | mod_scattering | Subroutine | |
| calculate_Pkksub | mod_scattering | Subroutine | |
| calculate_response_functions_CRTA_int | mod_calconfs | Subroutine | |
| calculate_response_functions_CRTA_vis | mod_calconfs | Subroutine | |
| calculate_spinmixing_int | mod_calconfs | Subroutine | |
| calculate_spinmixing_vis | mod_calconfs | Subroutine | |
| calculate_torkance_CRTA_vis_simpson2D | mod_calconfs | Subroutine | |
| CALCWLDAU | MOD_CALCWLDAU | Subroutine | C a l c u l a t i o n o f C o u l o m b i n t e r a c t i o n p o t e n t i a l i n L D A + U i n t h e |
| calcwronskian | mod_wronskian | Subroutine | C a l c u l a t i o n o f t h e W r o n s k i a n o f t h e w a v e f u n c t i o n s f o r n u m e r i c a l t e s t s |
| Cartesian2Spherical | SpinSphericals | Subroutine | |
| CCOEF | shape12.f90 | Subroutine | |
| cellproperties_readhoststrucuture | cellproperties | Subroutine | R e a d s t h e ' k k r f l e x _ h o s t s t r u c t u r e ' f i l e |
| change_nrmin | mod_change_nrmin | Subroutine | T e s t r o u t i n e t o c h a n g e t h e ' n r m i n ' ( p r e s u m a b l y t h e |
| CHANGEREP | MOD_BASISTRANSFORM | Subroutine | |
| check_angle | mod_read_angle | Subroutine | |
| CHECKDEGENERACY | mod_eigvects | Subroutine | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| CheckExistence | Potential | Function | |
| checkinterpolation | mod_checkinterpolation | Subroutine | C h e c k s t h e v a l i d i t y o f t h e i n t e r p o l a t i o n b e t w e e n ' o l d ' m e s h |
| checknan | mod_checknan | Interface | |
| checknan_dim0_complex | mod_checknan | Subroutine | T e s t w h e t h e r a c o m p l e x v a r i a b l e i s N a N |
| checknan_dim0_real | mod_checknan | Subroutine | T e s t w h e t h e r a r e a l v a r i a b l e i s N a N |
| checknan_dim1_complex | mod_checknan | Subroutine | T e s t w h e t h e r a c o m p l e x 1d i m a r r a y i s N a N |
| checknan_dim1_real | mod_checknan | Subroutine | T e s t w h e t h e r a r e a l 1d i m a r r a y i s N a N |
| checknan_dim2_complex | mod_checknan | Subroutine | T e s t w h e t h e r a c o m p l e x 2d i m a r r a y i s N a N |
| checknan_dim2_real | mod_checknan | Subroutine | T e s t w h e t h e r a r e a l 2d i m a r r a y i s N a N |
| checknan_dim3_complex | mod_checknan | Subroutine | T e s t w h e t h e r a c o m p l e x 3d i m a r r a y i s N a N |
| checknan_dim3_real | mod_checknan | Subroutine | T e s t w h e t h e r a r e a l 3d i m a r r a y i s N a N |
| checknan_dim4_complex | mod_checknan | Subroutine | T e s t w h e t h e r a c o m p l e x 4d i m a r r a y i s N a N |
| checknan_dim4_real | mod_checknan | Subroutine | T e s t w h e t h e r a r e a l 4d i m a r r a y i s N a N |
| CINIT | MOD_BASISTRANSFORM | Subroutine | |
| ClebshGordan | SpinSphericals | Function | |
| CLSGEN_TB | clsgen_tb.f | Subroutine | @# KKRtags: VORONOI geometry |
| CLSGEN_VORONOI | clsgen_voronoi.f | Subroutine | @# KKRtags: VORONOI geometry |
| CLSGENIMP12 | clsgenimp12.f | Subroutine | @# KKRtags: VORONOI KKRimp geometry |
| CLUSTCOMP_TB | clustcomp_tb.f | Function | @# KKRtags: VORONOI KKRhost geometry |
| CLUSTCOMP_VORONOI | clustcomp_voronoi.f | Function | @# KKRtags: VORONOI geometry This func returns true if cluster number ic1 is equal to cluster ic2 RCLS clusters coordinates IC1 First cluster N1 Number of atoms in IC1 cluster IC2 Second cluster rcls1 coordinates of second cluster n2 number of atoms in ic2 cluster include 'inc.p' |
| cluster_init | type_data | Subroutine | |
| CMATMUL | calcJij.f90 | Subroutine | L e v e l - 3 B L A S , m a t r i x m u l t i p l i c a t i o n |
| CMATSTR | MOD_BASISTRANSFORM | Subroutine | |
| CMPR | dsort.f | Function | @# KKRtags: VORONOI undefined |
| CNWF011 | MOD_CNWF011 | Subroutine | C o m p u t e s t h e c o e f f i c i e n t s i n t h e C h e b y c h e v e x p a n s i o n o f 0 f 1 ( ; c ; z ) |
| COMMONPLANE | commonplane.f | Subroutine | |
| compare_eigv | mod_eigvects | Subroutine | |
| compare_eigv_memopt | mod_eigvects | Subroutine | |
| compare_two_eigv_in_substeps | mod_fermisurf_basic | Subroutine | |
| compare_two_eigv_in_substeps_memopt | mod_fermisurf_basic | Subroutine | |
| ComplexSphericalHarmonic | SpinSphericals | Function | |
| config_read | mod_config | Subroutine | R o u t i n e t o r e a d t h e i n f o r m a t i o n f r o m t h e c o n f i g f i l e |
| config_runflag | mod_config | Function | |
| config_testflag | mod_config | Function | |
| connect_eigw_in_substeps | mod_fermisurf_basic | Subroutine | |
| connect_eigw_in_substeps_memopt | mod_fermisurf_basic | Subroutine | |
| construct_serialnr | mod_version_info | Subroutine | T a k e i n f o r m a t i o n f r o m v e r s i o n f i l e a n d c r e a t e s e r i a l n u m b e r w i t h t i m e s t a m p |
| converge_meanfreepath | mod_scattering | Subroutine | |
| convert_nvect | mod_calconfs | Subroutine | |
| CONVOL | mod_convol_kkrimp | Subroutine | C o n v o l u t e s p o t e n t i a l s w i t h s h a p e f u n c t i o n s |
| CONVOLDRV | mod_convol_kkrimp | Subroutine | D r i v e r r o u t i n e f o r t h e c o n v o l u t i o n m o d u l e |
| COREL | corel.f90 | Subroutine | |
| COREL | corel.f | Subroutine | C a l c u l a t e s c o r e c h a r g e |
| CORLSD | corlsd.f | Subroutine | U n i f o r m g a s c o n t r i b u t i o n P W 9 1 |
| correct_virtualintercell | mod_preconditioning | Subroutine | |
| CPW91 | cpw91.f | Subroutine | C o r r e l a t i o n o f P W 9 1 |
| CQGEMM | sll_global_solutions.F90 | Subroutine | |
| create_subarr | mod_scattering | Subroutine | |
| create_subarr_comm | mod_scattering | Subroutine | |
| create_umatrix | mod_rotatespinframe | Subroutine | C r e a t e t h e r o t a t i o n m a t r i x \ ( U \ ) |
| create_wmatrix | mod_rotatespinframe | Subroutine | C r e a t e t h e r o t a t i o n m a t r i x \ ( W \ ) : |
| CRIT | shape12.f90 | Subroutine | |
| CROSPR | crospr.f | Subroutine | |
| cross | cross.f | Subroutine | @# KKRmerge: same as crospr.f - Cross product cr12 = X1 cross X2 |
| CROSSPOIPLANE | crosspoiplane.f | Subroutine | |
| CSINWD | MOD_CSINWD | Subroutine | I n w a r d i n t e g r a t i o n o f l l m a x f u n c t i o n s w i t h e x t e n d e d 3p o i n t s i m p s o n |
| CSOUT | mod_csout | Subroutine | O u t w a r d i n t e g r a t i o n o f m u l t i p l e f u n c t i o n s w i t h e x t . 3p o i n t S i m p s o n |
| cube_in_sphere | refineBZparts | Function | |
| cubes2VTK | translate_cubesfile | Subroutine | |
| cubes2VTK | refineBZparts | Subroutine | |
| cubes2VTK | mod_fermisurf_3D | Subroutine | |
| cut_and_update_cubes | mod_fermisurf_3D | Subroutine | |
| cut_and_update_squares | mod_fermisurf_2D | Subroutine | |
| CUTPLANE | cutplane.f | Subroutine | |
| CYLM02 | cylm02.f | Subroutine | C o m p u t e s c o m p l e x s p h e r i c a l H a r m o n i c s a n d t h e i r d e r i v a t i v e |
| CYLM02 | MOD_EXCHANGECORRELATION | Subroutine | C o m p u t e s c o m p l e x s p h e r i c a l H a r m o n i c s a n d t h e i r d e r i v a t i v e |
| ddet33 | ddet33.f | Function | @# KKRtags: VORONOI |
| ddot | ddot_bl.f | Function | |
| defcube | defcube.f | Subroutine | |
| derivylm | sphere_gga.f | Subroutine | G e n e r a t e a n a n g u l a r m e s h a n d s p h e r i c a l h a r m o n i c s a t t h o s e m e s h p o i n t s . F o r a n a n g u l a r i n t e g r a t i o n t h e w e i g h t s a r e g e n e r a t e d . |
| derivylm | mod_sphere_gga | Subroutine | C a l c u l a t e t h e 1 s t a n d 2 n d d e r i v a t i v e s o f r e a l s p h e r i c a l h a r m o n i c s w i t h r e s p e c t t o \ ( \ t h e t a \ ) , \ ( \ p h i \ ) |
| derivylm | MOD_EXCHANGECORRELATION | Subroutine | G e n e r a t e a n a n g u l a r m e s h a n d s p h e r i c a l h a r m o n i c s a t t h o s e m e s h p o i n t s . F o r a n a n g u l a r i n t e g r a t i o n t h e w e i g h t s a r e g e n e r a t e d . |
| DISTPLANE | distplane.f | Function | @# KKRtags: VORONOI geometry |
| distribute_work_atoms | mod_mympi | Subroutine | w r a p p e r f o r w o r k d i s t r i b u t i o n o v e r a t o m s , a l s o s a v e s p a r a l l e l i z a t i o n i n f o r m a t i o n f o r l a t e r u s e i n
|
| distribute_work_energies | mod_mympi | Subroutine | W r a p p e r f o r w o r k d i s t r i b u t i o n o v e r e n e r g i e s , a l s o s a v e s p a r a l l e l i z a t i o n i n f o r m a t i o n f o r l a t e r u s e i n
|
| DIVPANELS | divpanels.f | Subroutine | @# KKRtags: VORONOI geometry shape-functions single-site radial-grid |
| DREAL | shape12.f90 | Subroutine | |
| DROT | shape12.f90 | Function | |
| DRVBASTRANS | MOD_BASISTRANSFORM | Subroutine | |
| DSORT | dsort.f | Subroutine | |
| DSORT | MOD_DSORT | Subroutine | S o r t d o u b l e p r e c i s i o n a r r a y r e t u r n i n g s o r t e d i n d e x a r r a y |
| DSORT_NCOMP | dsort.f | Subroutine | |
| dysonvirtatom | mod_dysonvirtatom | Subroutine | D y s o n e q u a t i o n f o r t h e v i r t u a l a t o m |
| ECOUB | mod_ecoub_kkrimp | Subroutine | C o u l o m b h a r t r e e e n e r g y |
| elementdatabase | elementdatabase.f | Subroutine | |
| energyloop | mod_energyloop | Subroutine | M a i n e n e r g y l o o p o f t h e p r o g r a m |
| EPOTINB | mod_epotinb_kkrimp | Subroutine | C a l c u l a t e s e n e r g y o f t h e i n p u t p o t e n t i a l |
| eq2blanc | mod_config | Function | |
| EQUIVWS | equivws.f | Function | |
| ERASEPOINTS | erasepoints.f | Subroutine | |
| ESPCB | mod_espcb_kkrimp | Subroutine | C o l l e c t s s i n g l e - p a r t i c l e c o r e e n e r g y |
| ETOTB1 | mod_etotb1_kkrimp | Subroutine | C o l l e c t s t o t a l e n e r g y o f c l u s t e r |
| EULER | shape12.f90 | Subroutine | |
| excgcor2 | mod_mkxcpe2 | Subroutine | S l i m m e d d o w n v e r s i o n o f G C O R u s e d i n P W 9 1 r o u t i n e s , t o i n t e r p o l a t e L S D c o r r e l a t i o n e n e r g y |
| EXCH91 | exch91.f | Subroutine | E x c h a n g e p a r t o f P W 9 1 G G A |
| excpbec | mod_mkxcpe2 | Subroutine | T h i s s u b r o u t i n e e v a l u a t e s t h e c o r r e l a t i o n e n e r g y p e r p a r t i c l e f o r P B E x c - p o t e n t i a l |
| excpbex | mod_mkxcpe2 | Subroutine | P B E e x c h a n g e f o r a s p i n - * * u n p o l a r i z e d * * e l e c t r o n i c s y s t e m |
| expand_areas | mod_symmetries | Subroutine | |
| expand_spinvalues | mod_symmetries | Subroutine | |
| expand_torqvalues | mod_symmetries | Subroutine | |
| expand_visarrays | mod_symmetries | Subroutine | |
| ExpansionCoefficients | Potential | Subroutine | |
| extend_coeffvector2cluster | mod_scattering | Subroutine | |
| extend_coeffvector2cluster_allkpt | mod_scattering | Subroutine | |
| extend_coeffvector2cluster_allsqa | mod_scattering | Subroutine | |
| factorial | SpinSphericals | Function | |
| FAKESHAPE | fakeshape.f | Subroutine | |
| fermisurface | mod_fermisurf | Subroutine | |
| FFF | shape12.f90 | Function | @# KKRtags: VORONOI undefined |
| file_present | mod_iohelp | Function | |
| file_present2 | mod_iohelp | Function | |
| fill_t_params_arrays | mod_wunfiles | Subroutine | S e t t h e v a l u e s o f t h e t _ p a r a m s a r r a y s w i t h t h e i n p u t v a l u e s o f t h e a r r a y s |
| fill_t_params_scalars | mod_wunfiles | Subroutine | S e t t h e v a l u e s o f t h e
s c a l a r s w i t h t h e i n p u t v a l u e s |
| find_closest_kpoint | findvis2int | Subroutine | |
| find_cubeids_int | mergerefined | Subroutine | |
| find_cubeids_vis | mergerefined | Subroutine | |
| find_fermisurface_2D | mod_fermisurf_2D | Subroutine | |
| find_fermisurface_3D | mod_fermisurf_3D | Subroutine | |
| find_intesection_lines | mod_fermisurf_2D | Subroutine | |
| find_intesection_lines_memopt | mod_fermisurf_2D | Subroutine | |
| find_intesection_triangles | mod_fermisurf_3D | Subroutine | |
| find_kpoint_pairs | visdata | Subroutine | |
| find_kpoints_irredset | mod_fermisurf_basic | Subroutine | |
| find_roots_any_eigw | mod_fermisurf_basic | Subroutine | |
| find_roots_any_eigw_memopt | mod_fermisurf_basic | Subroutine | |
| find_roots_lm_eigw | mod_fermisurf_basic | Subroutine | |
| find_roots_lm_eigw_memopt | mod_fermisurf_basic | Subroutine | |
| FINDEDGES | findedges.f | Subroutine | |
| FINDPANELS | findpanels.f | Subroutine | @# KKRtags: VORONOI geometry radial-grid This subroutine finds the critical points and panels for a suitable radial mesh for a Voronoi polyhedron. It calls the same subroutine CRIT that is called by subr. shape. |
| findvertex | findvertex.f | Subroutine | |
| FORCE | MOD_FORCE | Subroutine | C a l c u l a t e s f o r c e o n n u c l e u s w i t h c o r e c o n t r i b u t i o n ( C o u l o m b c o n t r i b u t i o n ) |
| FORCEH | MOD_FORCEH | Subroutine | C a l c u l a t e s f o r e o n n u c l e a u s w i t h H e l l m a n n - F e y n m a n n t h e ! o r e m |
| FORCXC | MOD_FORCXC | Subroutine | C a l c u l a t e s f o r c e o n n u c l e u s w i t h c o r e c o r r e c t i o n ( x c - c o n t r i b u t i o n ) |
| fpexcpbe | mod_mkxcpe2 | Subroutine | D r i v e r r o u t i n e f o r P B E G G A s u b r o u t i n e s |
| GAULEG | shape12.f90 | Subroutine | |
| GAUNTHARMONICS_GAUNT1 | mod_gauntharmonics | Subroutine | C o m p u t e s g a u n t c o e f f i c i e n t s |
| GAUNTHARMONICS_GAUNT2 | mod_gauntharmonics | Subroutine | C o m p u t e s G a u n t c o e f f i c i e n t s |
| GAUNTHARMONICS_getlmaxbounds | mod_gauntharmonics | Subroutine | G e t l m a x b o u n d s |
| GAUNTHARMONICS_GRULE | mod_gauntharmonics | Subroutine | G e n e r a t e s G a u s s - L e g e n d r e p o i n t s a n d w e i g h t s |
| gauntharmonics_set | mod_gauntharmonics | Subroutine | C a l c u l a t e s t h e g a u n t c o e f f i c i e n t s a n d s p h . h a r m o n i c s |
| GCOR91 | gcor91.f | Subroutine | H e l p e r f o r P W 9 1 c o r r e l a t i o n |
| generate_cubevertices | translate_cubesfile | Subroutine | |
| generate_cubevertices | mod_fermisurf_basic | Subroutine | |
| generate_cubevertices | refineBZparts | Subroutine | |
| generate_squarevertices | mod_fermisurf_basic | Subroutine | |
| generate_squarevertices | refineBZparts | Subroutine | |
| GENPOTSTART | genpotstart12.f | Subroutine | @# KKRtags: VORONOI potential initialization input-output |
| get_2DIBZwedge_lines | mod_symmetries | Subroutine | |
| get_cubesinfo_filename | mod_fermisurf_basic | Function | |
| get_edgeindex | mod_fermisurf_3D | Function | |
| get_IBZwedge_faces | mod_symmetries | Subroutine | |
| get_incident_kvector | mod_scattering | Subroutine | |
| get_lattice | type_data | Function | |
| get_md5sums | mod_md5sums | Subroutine | P e r f o r m t h e m d 5 c h e c k s u m f o r t h e p o t e n t i a l a n d s h a p e f u n c t i o n f i l e s |
| get_mineigw | mod_bandstr | Subroutine | |
| get_nFiles | mod_bandstr | Function | |
| get_nFiles | translate_cubesfile | Function | |
| get_nFiles | refineBZparts | Function | |
| get_nLines | translate_cubesfile | Function | |
| get_nLines | refineBZparts | Function | |
| get_nLines | mod_iohelp | Function | |
| get_nsqa | mod_calconfs | Function | |
| get_params_1a | mod_wunfiles | Subroutine | S e t t h e v a l u e s o f t h e l o c a l v a r i a b l e s a c c o r d i n g t o t h e s t o r e d
s o t h a t t h e y c a n b e p a s s e d b e t w e e n d i f f e r e n t c o n t r o l m o d u l e s , s p e c i f i c a l l y f o r
|
| get_params_1b | mod_wunfiles | Subroutine | S e t t h e v a l u e s o f t h e l o c a l v a r i a b l e s a c c o r d i n g t o t h e s t o r e d
s o t h a t t h e y c a n b e p a s s e d b e t w e e n d i f f e r e n t c o n t r o l m o d u l e s , s p e c i f i c a l l y f o r
|
| get_params_1c | mod_wunfiles | Subroutine | S e t t h e v a l u e s o f t h e l o c a l v a r i a b l e s a c c o r d i n g t o t h e s t o r e d
s o t h a t t h e y c a n b e p a s s e d b e t w e e n d i f f e r e n t c o n t r o l m o d u l e s , s p e c i f i c a l l y f o r
|
| get_params_2 | mod_wunfiles | Subroutine | S e t t h e v a l u e s o f t h e l o c a l v a r i a b l e s a c c o r d i n g t o t h e s t o r e d
s o t h a t t h e y c a n b e p a s s e d b e t w e e n d i f f e r e n t c o n t r o l m o d u l e s , s p e c i f i c a l l y f o r
|
| get_tedges | mod_fermisurf_3D | Function | |
| get_uppercase | mod_config | Function | |
| getBZvolume | mod_iohelp | Function | |
| getJ | SpinSphericals | Function | |
| getL | SpinSphericals | Function | |
| getlabel | mod_wavefunctodisc | Subroutine | R e t r i e v e s a l a b e l t o f i n d a t w h i c h r e c o r d t h e t a r g e t w a v e f u n c t i o n i s s t o r e d i n f i l e |
| getLambdacut | SpinSphericals | Function | |
| getLbar | SpinSphericals | Function | |
| GetNumberOfLines | Potential | Function | |
| getPotB | Potential | Subroutine | |
| getPotPhi | Potential | Subroutine | |
| GRADR | gradr.f | Subroutine | e v a l u a t e s d e r i v a t i v e s w i t h r e s p e c t t o r |
| GRADR | gradr_d0.f | Subroutine | |
| GRADRL | gradrl.f | Subroutine | g r a d i e n t o f r l w i t h r l d e f i n e d b y c h a r g e d e n s i t y = s u m ( r l * y l m ) |
| GXCPT | gxcpt.f | Subroutine | E x c h a n g e - c o r r e l a t i o n p o t e n t i a l a n d t o t a l e n e r g y f o r P W 9 1 ( G G A ) |
| HALFSPACE | halfspace.f | Function | |
| init_bfield | mod_bfield | Subroutine | A l l o c a t e i n i t i a l m a g n e t i c f i e l d p a r a m e t e r s t o b e b r o a d c a s t e d v i a m p i |
| init_cube2tetralines | mod_fermisurf_3D | Subroutine | |
| init_params_t_imp | mod_types | Subroutine | S t o r e p a r a m e t e r s n e e d e d i n
|
| init_square2triangles | mod_fermisurf_2D | Subroutine | |
| init_t_cpa | mod_types | Subroutine | S u b r o u t i n e t o a l l o c a t e a n d i n i t i a l i z e a r r a y s o f
|
| init_t_dtmatjij | mod_types | Subroutine | S u b r o u t i n e t o a l l o c a t e a n d i n i t i a l i z e a r r a y s o f
|
| init_t_dtmatjij_at | mod_types | Subroutine | S u b r o u t i n e t o a l l o c a t e a n d i n i t i a l i z e a r r a y s o f
|
| init_t_imp | mod_types | Subroutine | S u b r o u t i n e t o a l l o c a t e a n d i n i t i a l i z e a r r a y s o f
|
| init_t_params | mod_wunfiles | Subroutine | A l l o c a t e i n i t i a l p a r a m e t e r s t o b e b r o a d c a s t e d v i a m p i |
| init_tgmat | mod_types | Subroutine | S u b r o u t i n e t o a l l o c a t e a n d i n i t i a l i z e a r r a y s o f
|
| init_tlloyd | mod_types | Subroutine | S u b r o u t i n e t o a l l o c a t e a n d i n i t i a l i z e
|
| INTIN | intin.f | Subroutine | t h i s s u b r o u t i n e i s u s e d f o r c a l c u l a t i o n o f t h e c o r e e l e c t r o n c h a r g e d e n s i t y |
| INTSIM | shape12.f90 | Subroutine | @# KKRtags: VORONOI undefined |
| inverse | mod_rllsll | Subroutine | H e l p e r r o u t i n e h e r e o n l y f o r h o s t s i n c e
d o e s n o t e x s i s t i n t h e h o s t c o d e |
| IOinput | ioinput_old.f | Subroutine | |
| IOinput | ioinput.f | Subroutine | |
| irwns | mod_irwns | Subroutine | D e t e r m i n e s t h e i r r e g u l a r n o n s p h e r i c a l w a v e f u n c t i o n s i n t h e nt h . |
| ISNEW | isnew.f | Function | |
| JELLSTART | jellstart12.f | Subroutine | @# KKRtags: VORONOI initialization potential core-electrons |
| JLK_TRANSFORM | MOD_BASISTRANSFORM | Subroutine | |
| KappaMuArray | SpinSphericals | Subroutine | |
| kpoint_to_indices | mergerefined | Subroutine | |
| kpoint_to_indices | refineBZparts | Subroutine | |
| lattice2d | mod_lattice2d | Subroutine | G e n e r a t e s t h e l a t t i c e v e c t o r s o f d i r e c t a n d r e c i p r o c a l s p a c e f r o m b a s i c t r a n s l a t i o n v e c t o r s f o r a 2 D s y s t e m |
| lattice3d | mod_lattice3d | Subroutine | G e n e r a t e s t h e l a t t i c e v e c t o r s o f d i r e c t a n d r e c i p r o c a l s p a c e f r o m b a s i c t r a n s l a t i o n v e c t o r s f o r a 3 D s y s t e m |
| lattice_init | type_data | Subroutine | |
| LATTIX12 | lattix12.f | Subroutine | @# KKRtags: VORONOI geometry |
| lattix99 | mod_lattix99 | Subroutine | G e n e r a t e s t h e r e a l s p a c e a n d r e c i p r o c a l l a t t i c e s |
| latvec | mod_latvec | Function | C h e c k s i f a s e t o f v e c t o r s a r e l a t t i c e v e c t o r s |
| lebedev | mod_lebedev | Subroutine | T h i s s u b r o u t i n e i n c l u d e s t h e d a t a f r o m t h e o l d m e s h - f i l e l e b e d e v |
| lebedevarray | Lebedev | Subroutine | |
| lebedevpoint | Lebedev | Subroutine | |
| LENGTH | length.f | Function | |
| length | mod_length | Function | F i n d s t h e l e n g t h o f a s t r i n g |
| lngstring | mod_lngstring | Function | F i n d s t h e l e n g t h o f a s t r i n g |
| log_write | mod_log | Subroutine | L o g s d a t e a n d t i m e |
| madel2out | mod_madelout | Subroutine | R e a d s a n d w r i t e s t h e M a d e l u n g c o e f f i c i e n t s f o r a 2 D s t r u t c u r e |
| madel3out | mod_madelout | Subroutine | R e a d s a n d w r i t e s t h e M a d e l u n g c o e f f i c i e n t s f o r a 3 D s t r u t c u r e |
| madelcoef | mod_madelcoef | Subroutine | C a l c u l a t i o n o f t h e M a d e l u n g c o e f f i c i e n t s |
| madelgaunt | mod_madelgaunt | Subroutine | C a l c u l a t i o n o f t h e G a u n t c o e f f i c i e n t s |
| madelung2d | mod_madelung2d | Subroutine | C a l c u l a t i o n o f t h e M a d e l u n g p o t e n t i a l c o e f f i c i e n t s f o r a 2 D s t r u c t u r e |
| madelung3d | mod_madelung3d | Subroutine | C a l c u l a t i o n o f t h e M a d e l u n g p o t e n t i a l c o e f f i c i e n t s f o r a 3 D s t r u c t u r e |
| main0 | mod_main0 | Subroutine | M a i n w r a p p e r t o h a n d l e i n p u t r e a d i n g , a l l o c a t i o n o f a r r a y s , a n d |
| main1a | mod_main1a | Subroutine | M a i n s u b r o u t i n e r e g a r d i n g t h e c a l c u l a t i o n o f t h e tm a t r i x |
| main1a_dummy | main1a_dummy_BdG.f90 | Subroutine | D u m m y v e r s i o n o f
w h i c h i s u s e d t o t e s t t h e
|
| main1b | mod_main1b | Subroutine | M a i n s u b r o u t i n e r e g a r d i n g t h e c l a c u l a t i o n o f t h e s t r u c t u r a l G r e e n s f u n c t i o n
|
| main2 | mod_main2 | Subroutine | M a i n w r a p p e r r o u t i n e d e a l i n g w i t h t h e c a l c u l a t i o n o f t h e D F T q u a n t i t i e s |
| makeLambdabarArray | SpinSphericals | Subroutine | |
| makeSpinSphericalArray | Potential | Subroutine | |
| mapblock | mod_mapblock | Function | |
| mark_cubes_FScross | mod_fermisurf_basic | Subroutine | |
| mark_cubes_FScross_memopt | mod_fermisurf_basic | Subroutine | |
| mark_cubes_FScrossold | mod_fermisurf_3D | Subroutine | |
| mark_cubes_in_IBZ | mod_fermisurf_3D | Subroutine | |
| mark_cubes_in_sphere | refineBZparts | Subroutine | |
| mark_squares_in_IBZ | mod_fermisurf_2D | Subroutine | |
| matmat_dcdc | mod_dysonvirtatom | Subroutine | M a t r i x m u l t i p l i c a t i o n |
| mdirnewang | mod_mdirnewang | Subroutine | C a l c u l a t e s a n g l e s o f t h e * * l o c a l f r a m e * * w i t h r e s p e c t t o t h e * * g l o b a l f r a m e * * |
| meanfreepath_RTA | mod_scattering | Subroutine | |
| memocc | mod_profiling | Subroutine | M e m o r y p r o f i l i n g r o u t i n e |
| merge_arrays_int | mergerefined | Subroutine | |
| merge_arrays_vis | mergerefined | Subroutine | |
| MESH | shape12.f90 | Subroutine | |
| MESH0 | shape12.f90 | Subroutine | @# KKRtags: VORONOI radial-grid initialization |
| MINMAX | minmax.f | Subroutine | |
| mixldau | mod_mixldau | Subroutine | R o u t i n e f o r t h e m i x i n g o f t h e p o t e n t i a l m a t r i x i n t h e c a s e o f L D A + U |
| mixstr | mod_mixstr | Subroutine | P e r f o r m s a s t r a i g h t m i x i n g o f t h e p o t e n t i a l |
| MKXCPE | mkxcpe.f | Subroutine | P W 9 1 e x c h a n g e c o r r e l a t i o n f u n c t i o n a l |
| mkxcpe | mod_mkxcpe | Subroutine | P W 9 1 e x c h a n g e c o r r e l a t i o n f u n c t i o n a l |
| mkxcpe2 | mod_mkxcpe2 | Subroutine | P B E e x c h a n g e c o r r e l a t i o n f u n c t i o n a l |
| mssinit | mod_mssinit | Subroutine | C a l c u l a t i o n o f t h e \ ( \ D e l t a t ^ { - 1 } \ ) m a t r i x i n t h e g l o b a l f r a m e o f r e f e r e n c e |
| mtmesh | mtmesh.f | Subroutine | @# KKRtags: VORONOI radial-grid |
| mtzero | mod_mtzero | Subroutine | D e t e r m i n e m u f f i n t i n z e r o a n d s h i f t p o t e n t i a l t o m u f f i n t i n z e r o |
| mvecglobal | mod_mvecglobal | Subroutine | T r a n s f o r m s t h e m a g n e t i z a t i o n t o t h e c a r t e s i a n g l o b a l f r a m e o f r e f e r e n c e |
| myMPI_create_struct_cfg | type_cfg | Subroutine | |
| myMPI_create_struct_cfga | type_cfg | Subroutine | |
| mympi_init | mod_mympi | Subroutine | I n i t i a l i z a t i o n o f t h e M P I p r o c e s s |
| normalize_wavefunc | mod_eigvects | Subroutine | |
| NORMALPLANE | normalplane.f | Subroutine | |
| NORMALPLANE0 | normalplane0.f | Subroutine | |
| normcoeff_so | mod_normcoeff_so | Subroutine | C a l c u l a t e s t h e n o r m o f t h e w a v e f u n c t i o n s w i t h f u l l p o t e n t i a l a n d s p i n o r b i t c o u p l i n g . |
| normcoeff_so_spinflux | mod_normcoeff_so_spinflux | Subroutine | C a l c u l a t e s t h e K K R m a t r i x e l e m e n t s f o r t h e s p i n f l u x o p e r a t o r |
| normcoeff_so_torq | mod_normcoeff_so_torq | Subroutine | C a l c u l a t e s t h e K K R m a t r i x e l e m e n t s f o r t h e t o r q u e o p e r a t o r |
| normeigv_new | mod_eigvects | Subroutine | |
| normeigv_new_memopt | mod_eigvects | Subroutine | |
| nrmliz | mod_nrmliz | Subroutine | N o r m a l i z e s v e c t o r s |
| nuCoefficients | Potential | Subroutine | |
| operators_for_fscode | mod_operators_for_fscode | Subroutine | I n t e r f a c e r o u t i n e t o n o r m c o e f f r o u t i n e s t h a t p r e p a r e o p e r a t o r s f o r u s e i n
( c o m p u a t i o n o f s p i n e x p e c t a t i o n v a l u e e t c . ) |
| OPT | opt.f | Function | |
| order_lines | mod_calconfs | Subroutine | |
| orthgonalize_wavefunc | mod_eigvects | Subroutine | |
| outpothost | mod_outpothost | Subroutine | W r i t e s d e c i m a t i o n p o t e n t i a l - f i l e
|
| outtmathost | mod_outtmathost | Subroutine | W r i t e s o u t t h e h e a d e r o f t h e tm a t r i c e s d e c i m a t i o n f i l e |
| overlap | mod_overlap | Subroutine | C a l c u l a t e s t h e o v e r l a p i n t e g r a l o f t e s t f u n c t i o n P H I w i t h r e g u l a r o r i r r e g u l a r w a v e f u n c t i o n |
| patch_intel | mod_patch_intel | Subroutine | |
| pdbplot | pdbplot.f | Subroutine | |
| PERP | shape12.f90 | Subroutine | |
| PHICALC | MOD_PHICALC | Subroutine | C a l c u l a t e s t e s t f u n c t i o n s P H I f o r L D A + U |
| phicalc | mod_phicalc | Subroutine | C a l c u l a t e s t e s t f u n c t i o n s P H I f o r L D A + U |
| PINTG | shape12.f90 | Subroutine | |
| Pkkmpifile_read | mod_scattering | Subroutine | |
| Pkkmpifile_setview | mod_scattering | Subroutine | |
| Pkkmpifile_write | mod_scattering | Subroutine | |
| PNSQNS | MOD_PNSQNS | Subroutine | |
| pnsqns | mod_pnsqns | Subroutine | C a l c u l a t e n o n - s p h e r i c a l c o n t r i b u t i o n t o t h e d e n s i t y |
| PNSTMAT | mod_pnstmat | Subroutine | |
| pnstmat | mod_pnstmat | Subroutine | A u x i l i a r y f u n c t i o n t o c a l c u l a t e t h e s i n g l e s i t e tm a t r i x f o r L D A + U i m p l e m e n t a t i o n |
| POI2POIUPDATE | poi2poiupdate.f | Subroutine | |
| pointgrp | mod_pointgrp | Subroutine | T h i s s u b r o u t i n e d e f i n e s t h e r o t a t i o n m a t r i c e s f o r a l l t h e 3 2 p o i n t g r o u p s |
| points_in_wedge | mod_symmetries | Function | |
| POLCHK | shape12.f90 | Subroutine | @# KKRtags: VORONOI unit-test sanity-check
----------------------------------------------------------------
THIS SUBROUTINE READS THE COORDINATES OF THE VERTICES OF EACH
(POLYGON) FACE OF A CONVEX POLYHEDRON AND CHECKS IF THESE
VERTICES ARRANGED CONSECUTIVELY DEFINE A POLYGON. THEN THE
SUBROUTINE DETERMINES THE VERTICES AND THE EDGES OF THE
POLYHEDRON AND CHECKS IF THE NUMBER OF VERTICES PLUS THE |
| POLYHEDRON08 | polyhedron08.f | Subroutine | |
| potcut | mod_potcut | Subroutine | S e t p o t e n t i a l e q u a l z e r o b e t w e e n m u f f i n - t i n a n d o u t e r s p h e r e |
| potenshift | mod_main2 | Subroutine | A d d s a c o n s t a n t (V S H I F T ) t o t h e p o t e n t i a l s o f a t o m s |
| PotentialExpansion | Potential | Subroutine | |
| PotentialExpansionNoB | Potential | Subroutine | |
| PotentialMatrixArray | Potential | Subroutine | |
| PotentialSuperMatrix | Potential | Subroutine | |
| pre_read_potential | mod_read_potential | Subroutine | |
| pre_read_shape | mod_read_potential | Subroutine | |
| preconditioning_intercell | mod_preconditioning | Subroutine | |
| preconditioning_readcmoms | mod_preconditioning | Subroutine | |
| preconditioning_readenergy | mod_preconditioning | Subroutine | |
| preconditioning_readgreenfn | mod_preconditioning | Subroutine | |
| preconditioning_readintercell | mod_preconditioning | Subroutine | |
| preconditioning_readtmat | mod_preconditioning | Subroutine | |
| preconditioning_readtmatinfo | mod_preconditioning | Subroutine | |
| preconditioning_start | mod_preconditioning | Subroutine | |
| preconditioning_writegreenfn | mod_preconditioning | Subroutine | |
| print_time_and_date | mod_timing | Subroutine | H e l p e r r o u t i n e t h a t p r i n t ' m e s s a g e ' w i t h a t i m e s t a m p t o s c r e e n |
| print_versionserial | mod_main0 | Subroutine | P r i n t t h e v e r s i o n i n f o a n d h e a d e r t o t h e o u t p u t f i l e |
| printijtab | mod_shellgen2k | Subroutine | P r i n t t h e p o i n t e r i n d i c a t i n g i f a b l o c k o f t h e G r e e n s f u n c t i o n h a s t o b e c a l c u l a t e d |
| project_fermivel_newaxis | mod_scattering | Subroutine | |
| project_fermivel_newaxis | TEST | Subroutine | |
| projtau | mod_projtau | Subroutine | C a l c u l a t e t h e c o m p o n e n t p r o j e c t e d T A U - m a t r i c e s |
| RATIONALBASIS | rationalbasis.f | Subroutine | |
| rclm | mod_rclm | Subroutine | T r a n s f o r m m a t r i x t o s p h e r i c a l h a r m o n i c s r e p r e s e n t a t i o n . |
| RCSTOP | rcstop.f | Subroutine | |
| rcstop | mod_rcstop | Subroutine | S u b r o u t i n e t o p r i n t w h e r e t h e p r o g r a m s t o p s i n c a s e o f a n e r r o r |
| read_alphavalue | mod_read | Subroutine | |
| read_angle | mod_read_angle | Subroutine | |
| read_angles | mod_wunfiles | Subroutine | R e a d t h e a n g l e s v a r i a b l e s a s s o c i a t e d w i t h t h e a n g l e s o f m a g n e t i c m o m e n t s i n a n o n - c o l l i n e a r c a l c u l a t i o n |
| read_atominfo | mod_read_atominfo | Subroutine | |
| read_bconstr | mod_bfield | Subroutine | R e a d s t h e a t o m - w i s e c o n s t r a i n i n g f i e l d f r o m b c o n s t r . d a t |
| read_bfield | mod_bfield | Subroutine | R e a d s t h e a t o m - w i s e m a g n e t i c f i e l d f r o m b f i e l d . d a t |
| read_cfg | mod_calconfs | Subroutine | |
| read_condfile | visdata | Subroutine | |
| read_cubesfile | mod_fermisurf_basic | Subroutine | |
| read_cubesrefine | mod_fermisurf_3D | Subroutine | |
| read_density | mod_wunfiles | Subroutine | S e t t h e v a l u e s o f t h e l o c a l v a r i a b l e s r e l a t e d t o t h e e l e c t r o n i c d e n s i t y i n t h e
d a t a t y p e s |
| read_DTMTRX | mod_scattering | Subroutine | |
| read_eigv_part | mod_scattering | Subroutine | |
| read_fermivelocity | mod_read | Subroutine | |
| read_fscfg | mod_fermisurf | Subroutine | |
| read_green_ll | mod_scattering | Subroutine | |
| read_inc | mod_read | Subroutine | |
| read_kpath | mod_bandstr | Subroutine | |
| read_kpointsfile_int | mod_read | Subroutine | |
| read_kpointsfile_vis | mod_read | Subroutine | |
| read_numbofangles | mod_read_angle | Subroutine | |
| read_numbofbfields | mod_bfield | Subroutine | |
| read_old_runtestoptions | rinput | Subroutine | R e a d t h e o l d - s t y l e o f r u n - a n d t e s t o p t i o n s f r o m t h e i n p u t c a r d |
| read_potential | mod_read_potential | Subroutine | |
| read_sca | mod_scattering | Subroutine | |
| read_scattmat | mod_scattering | Subroutine | |
| read_spinflux_atom | mod_read | Subroutine | |
| read_spinorbit | mod_read_spinorbit | Subroutine | |
| read_spinvalue | mod_read | Subroutine | |
| read_spinvec_atom | mod_read | Subroutine | |
| read_squaresrefine | mod_fermisurf_2D | Subroutine | |
| read_sym_inp | mod_symmetries | Subroutine | |
| read_TBkkr_data | mod_bandstr | Subroutine | |
| read_TBkkr_tgmatrix | mod_bandstr | Subroutine | |
| read_TBkkrdata | mod_read | Subroutine | |
| read_torqvalue | mod_read | Subroutine | |
| read_torqvalue_atom | mod_read | Subroutine | |
| read_weights | mod_read | Subroutine | |
| readDcoeff | Potential | Subroutine | |
| READIMPATOMS12 | readimpatoms12.f | Subroutine | @# KKRtags: VORONOI input-output KKRimp |
| readimppot | mod_readimppot | Subroutine | R e a d s t h e p o t e n t i a l a n d s h a p e f u n c t i o n s o f i m p u r i t y |
| READINPUT | readinput12.f90 | Subroutine | @# KKRtags: VORONOI input-output |
| readldaupot | mod_readldaupot | Subroutine | R e a d s i n L D A + U a r r a y s f r o m f o r m a t t e d f i l e
|
| readwfun | mod_ssite | Subroutine | R e - r e a d t h e w a v e f u n c t i o n s w r i t t e n b y ` < S S I T E
o r ` < C O R E
|
| RealSphericalHarmonic | SpinSphericals | Function | |
| RECUR | shape12.f90 | Subroutine | |
| RECUR0 | shape12.f90 | Subroutine | |
| REDUCE | shape12.f90 | Subroutine | |
| reduce_array_size | mod_main0 | Subroutine | R e d u c e s i z e o f a r r a y s d e p e n d i n g o n n r e f d , n c s l d |
| reg2 | mod_reg2 | Subroutine | T h e s u b r o u t i n e
c a l c u l a t e s t h e c o e f f i c i e n t s o f a e q u a l i z a t i o n p o l y n o m i a l o f t h e 2 n d d e g r e e a f t e r t h e d i s c r e t e e r r o r s q u a r e m e t h o d o f G a u s s |
| regns | mod_regns | Subroutine | D e t e r m i n e s t h e r e g u l a r n o n s p h e r i c a l w a v e f u n c t i o n s , t h e a l p h a m a t r i x a n d t h e tm a t r i x i n t h e nt h . b o r n a p p r o x i m a t i o n ( n g i v e n b y i n p u t p a r a m e t e r
|
| REGNS | mod_REGNS | Subroutine | |
| REGSOL | mod_regsol | Subroutine | C a l c u l a t e s t h e r e g u l a r s o l u t i o n o f t h e s c h r o e d i n g e r e q ! u a t i o n o r i n s e m i r e l a t i v i s t i c a p p r o x i m a t i o n f o r a s p h e r i c a l l y a v e r a g e d p o t e n t i a l a n d g i v e n e n e r g y |
| regsol | mod_regsol | Subroutine | C a l c u l a t e s t h e r e g u l a r s o l u t i o n o f t h e s c h r o e d i n g e r e q u a t i o n o r i n s e m i r e l a t i v i s t i c a p p r o x i m a t i o n f o r a s p h e r i c a l l y a v e r a g e d p o t e n t i a l a n d g i v e n e n e r g y |
| relpotcvt | mod_relpotcvt | Subroutine | D r i v i n g r o u t i n e t o c o n v e r t t h e T B - K K R p o t e n t i a l f r o m t h e n o n - r e l a t i v i s t i c r e p r e s e n t a t i o n , t o t h e r e l a t i v i s t i c o n e |
| renorm_lly | mod_renorm_lly | Subroutine | R e n o r m a l i z e t h e v a l e n c e c h a r g e a c c o r d i n g t o L l o y d ' s f o r m u l a . |
| rewrite_eigv_atom | mod_eigvects | Subroutine | |
| rhocore | mod_rhocore | Subroutine | D r i v e r f o r t h e c a l c u l a t i o n o f c o r e s t a t e |
| RHOCORE | mod_rhocore_kkrimp | Subroutine | D r i v e r f o r t h e d e n s i t y f r o m c o r e e l e c t r o n s . |
| rhoin | mod_rhoin | Subroutine | C a l c u l a t e s t h e c h a r g e d e n s i t y i n s i d e r ( i r m i n ) i n c a s e o f a n o n s p h e r i c a l i n p u t p o t e n t i a l . |
| rholm | mod_rholm | Subroutine | C a l c u l a t e t h e ld e p e n d e n t c h a r g e d e n s i t y f o r s p h e r i c a l p o t e n t i a l |
| RHOLM | MOD_RHOLM | Subroutine | D r i v e r f o r v a l e n c e c h a r g e d e n s i t y f o r s p h e r i c a l p o t e n t i a l |
| rhons | mod_rhons | Subroutine | T h e c h a r g e d e n s i t y i s d e v e l o p e d i n s p h e r i c a l h a r m o n i c s |
| rhoout | mod_rhoout | Subroutine | C a l c u l a t e s t h e c h a r g e d e n s i t y f r o m
t o
i n c a s e o f a n o n s p h e r i c a l i n p u t p o t e n t i a l |
| rhooutnew | mod_rhooutnew | Subroutine | C a l c u l a t i o n o f t h e d e n s i t y f o r t h e n e w s o l v e r |
| rhooutnew | mod_rhooutnew | Subroutine | C a l c u l a t i o n o f v a l e n c e c h a r g e d e n s i t y , n e w s o l v e r |
| rhoq_find_kmask | mod_rhoqtools | Subroutine | F i n d m a s k o f n e c e s s a r y kp o i n t s f o r t h e Q P I - t o o l |
| rhoq_read_mu0_scoef | mod_rhoqtools | Subroutine | R e a d i n f o r m a t i o n a b o u t s c a n n i n g p o s i t i o n o f t h e Q P I - t o o l |
| rhoq_save_refpot | mod_rhoqtools | Subroutine | S a v e t h e r e f e r e n c e p o t e n t i a l s t o a n u n f o r m a t t e d f i l e f o r t h e Q P I - t o o l |
| rhoq_save_rmesh | mod_rhoqtools | Subroutine | W r i t e t h e r a d i a l m e s h i n f o r m a t i o n t o f i l e f o r Q P I - t o o l |
| rhoq_saveg | mod_rhoqtools | Subroutine | S a v e kd e p e n d e n t G F t o f i l e f o r t h e Q P I - t o o l |
| rhoq_write_kmesh | mod_rhoqtools | Subroutine | W r i t e t h e km e s h t o f i l e f o r t h e u s e i n t h e Q P I - t o o l |
| rhoq_write_tau0 | mod_rhoqtools | Subroutine | W r i t e o u t s c a t t e r i n g p a t h o p e r a t o r t o f o r t . 9 9 0 0 9 9 a n d f o r t 9 9 8 8 8 8 f i l e s f o r t h e Q P I - t o o l |
| rhosymm | mod_rhosymm | Subroutine | S y m m e t r i z e t h e c h a r g e d e n s i t i e s a n d m a g n e t i c m o m e n t s o f a t o m s w h i c h a r e m a g n e t i c _ a n t i s y m m e t r i c _ . ( d e p e n d e n c i e s i n
|
| rhototb | mod_rhototb | Subroutine | A d d c o r e a n d v a l e n c e d e n s i t y e x p a n d e d i n s p h e r i c a l h a r m o n i c s ( c o n v e n t i o n s e e s u b r o u t i n e r h o l m ) |
| RHOTOTB | mod_rhototb_kkrimp | Subroutine | C a l c u l a t i o n o f t o t a l c h a r g e d e n s i t y |
| RHOVAL | MOD_RHOVAL | Subroutine | M a i n d r i v e r f o r v a l e n c e c h a r g e d e n s i t y , o l d s o l v e r |
| rhoval | mod_rhoval | Subroutine | C a l c u l a t i o n o f t h e d e n s i t y |
| rhoval0 | mod_rhoval0 | Subroutine | C a l c u l a t e t h e c o n t r i b u t i o n t o t h e D O S f r o m f r e e s p a c e |
| rhoval_new | mod_rhoval_new | Subroutine | M a i n d r i v e r f o r v a l e n c e c h a r g e d e n s i t y , n e w s o l v e r |
| RHOVALFULL | MOD_RHOVALfull | Subroutine | W r a p p e r f o r c h a r g e - d e n s i t y r o u t i n e f o r c a s e " f u l l g m a t " . |
| rhovalnew | mod_rhovalnew | Subroutine | C a l c u l a t i o n o f t h e d e n s i t y f o r t h e n e w s o l v e r |
| RINIT | rinit.f | Subroutine | S e t t i n g t h e f i r s t
v a l u e s o f a ` r e a l ( k i n d = d p ) ` a r r a y
t o z e r o |
| rinit | mod_rinit | Subroutine | S e t t i n g t h e f i r s t
v a l u e s o f a ` r e a l ( k i n d = d p ) ` a r r a y
t o z e r o |
| RINIT | MOD_EXCHANGECORRELATION | Subroutine | S e t t i n g t h e f i r s t
v a l u e s o f a ` r e a l ( k i n d = d p ) ` a r r a y
t o z e r o |
| rinput13 | rinput | Subroutine | R o u t i n e t o r e a d t h e i n f o r m a t i o n f r o m t h e i n p u t f i l e |
| rint4pts | mod_rint4pts | Subroutine | P e r f o r m a n i n t e g r a l v i a a 4p o i n t i n t e g r a t i o n f o r m u l a |
| rinvgj | mod_rinvgj | Subroutine | I n v e r t a m a t r i x \ ( A \ ) u s i n g t h e G a u s s - J o r d a n a l g o r i t h m . |
| rites | mod_rites | Subroutine | T h i s s u b r o u t i n e s t o r e s i n ' i f i l e ' t h e n e c e s s a r y r e s u l t s ( p o t e n t i a l s e t c . ) t o s t a r t s e l f - c o n s i s t e n c y i t e r a t i o n s |
| RITES | mod_rites_kkrimp | Subroutine | W r i t e s t h e p o t e n t i a l f i l e |
| RITESONE | ritesone.f | Subroutine | @# KKRtags: VORONOI potential initialization input-output |
| rll_global_solutions | mod_rll_global_solutions | Subroutine | W r a p p e r f o r t h e c a l c u l a t i o n o f t h e r e g u l a r s o l u t i o n s |
| rll_local_solutions | mod_rll_local_solutions | Subroutine | C a l c u l a t i o n o f t h e l o c a l r e g u l a r s o l u t i o n s |
| RLL_TRANSFORM | MOD_BASISTRANSFORM | Subroutine | |
| rllsll | mod_rllsll | Subroutine | C a l c u l a t i o n o f t h e r e g u l a r a n d i r r e g u l a r s o l u t i o n s f o r t h e i m p u r i t y c o d e |
| rllsllsourceterms | mod_rllsllsourceterms | Subroutine | C a l c u l a t e s t h e s o u r c e t e r m s f o r t h e r i g h t \ ( J \ ) , \ ( H \ ) a n d t h e l e f t s o l u t i o n s \ ( J 2 \ ) , \ ( H 2 \ ) |
| rmatstr | mod_rmatstr | Subroutine | W r i t e s s t r u c t u r e o f
\ ( N \ t i m e s N \ ) m a t r i x \ ( A \ ) |
| rnuctab | mod_rnuctab | Function | S t o p s t h e p r o g r a m i f s o m e t h i n g g o e s w r o n g i n t h e d i r a c s o l v e r |
| roots_along_edge | mod_fermisurf_basic | Subroutine | |
| roots_along_edge_memopt | mod_fermisurf_basic | Subroutine | |
| ROTATE | shape12.f90 | Subroutine | |
| rotate | mod_rotate | Subroutine | P e r f o r m s t h e r o t a t i o n o f t h e m a t r i x
u s i n g t h e r o t a t i o n - m a t r i x
s e t u p b y
|
| rotate_kpoints | mod_symmetries | Subroutine | |
| rotate_wavefunction | mod_spintools | Subroutine | |
| rotatematrix | mod_rotatespinframe | Subroutine | R o t a t e s a m a t r i x i n t h e l o c a l f r a m e p o i n t i n g i n t h e d i r e c t i o n o f \ ( \ p h i \ ) a n d \ ( \ t h e t a \ ) t o t h e g l o b a l f r a m e |
| rotatevector | mod_rotatespinframe | Subroutine | D o e s t h e r o t a t i o n f r o m t h e o l d l o c a l t o t h e n e w l o c a l s p i n f r a m e r e f e r e n c e |
| rotgll | mod_rotgll | Subroutine | I t c a l c u l a t e s a l l t h e e l e m e n t s o f t h e G r e e n F u n c t i o n o f t h e i m p u r i t y c l u s t e r |
| rotmat | mod_rotmat | Subroutine | C o n v e r t s r o t a t i o n / r o t o i n v e r s i o n m a t r i x |
| routines | mod_routines | Subroutine | |
| RRGEN | rrgen2000.f | Subroutine | @# KKRtags: VORONOI geometry |
| rrgen | mod_rrgen | Subroutine | G e n e r a t e s a n u m b e r o f r e a l s p a c e v e c t o r s t o c o n s t r u c t t h e c l u s t e r s r e p r e s e n t i n g t h e l o c a l s u r r o u n d i n g o f t h e a t o m s |
| rwrite | mod_wmatldau | Subroutine | A u x i l i a r y s u b r o u t i n e t o w r i t e t h e e n t r i e s o f t h e d i f f e r e n t p o t e n t i a l s |
| RWRITE | MOD_CALCWLDAU | Subroutine | W r i t e - o u t r o u t i n e |
| save_alpha | mod_calconfs | Subroutine | |
| save_bconstr | mod_bfield | Subroutine | W r i t e s t h e a t o m - w i s e c o n s t r a i n i n g f i e l d t o b c o n s t r _ o u t . d a t |
| save_cubesfile | mod_fermisurf_basic | Subroutine | |
| save_density | mod_wunfiles | Subroutine | S t o r e t h e v a l u e s o f t h e l o c a l v a r i a b l e s r e l a t e d t o t h e e l e c t r o n i c d e n s i t y i n t h e
d a t a t y p e s |
| save_emesh | mod_wunfiles | Subroutine | S t o r e t h e v a l u e s o f t h e l o c a l v a r i a b l e s r e l a t e d t o t h e e n e r g y m e s h , i n t h e
d a t a t y p e s |
| save_fermivelocity | mod_calconfs | Subroutine | |
| save_kpointsfile_int | mod_fermisurf_basic | Subroutine | |
| save_kpointsfile_vis | mod_fermisurf_basic | Subroutine | |
| save_lifetime | mod_scattering | Subroutine | |
| save_scattfix | mod_scattering | Subroutine | |
| save_scfinfo | mod_wunfiles | Subroutine | S t o r e t h e v a l u e s o f t h e l o c a l v a r i a b l e s r e l a t e d t o t h e S C F p a r a m e t e r s i n t h e
d a t a t y p e s |
| save_spinflux_atom | mod_calconfs | Subroutine | |
| save_spinvalue | mod_calconfs | Subroutine | |
| save_spinvec | mod_calconfs | Subroutine | |
| save_spinvec_atom | mod_calconfs | Subroutine | |
| save_torqvalue | mod_calconfs | Subroutine | |
| save_torqvalue_atom | mod_calconfs | Subroutine | |
| scalevec | mod_scalevec | Subroutine | T r a n s f o r m s a l l t h e b a s i s p o s i t i o n s i n t o t h e c a r t e s i a n r e f e r e n c e s y s t e m |
| SCALEVEC2000 | scalevec2000.f | Subroutine | @# KKRtags: VORONOI geometry |
| SCALEVECIMP | scalevecimp.f | Subroutine | |
| SCALPR | scalpr.f | Subroutine | |
| scalpr | mod_scalpr | Subroutine | C a l c u l a t e s t h e s c a l a r p r o d u c t b e t w e e n t w o v e c t o r s |
| scfchrdns | mod_scfchrdns | Subroutine | W r a p p e r f o r t h e c a l c u l a t i o n o f t h e c h a r g e , s p i n a n d o r b i t a l d e n s i t y w i t h i n a n a t o m i c c e l l |
| scfiterang | mod_scfiterang | Subroutine | S e l f - c o n s i s t e n t m i x i n g o f t h e s p i n a n g l e s p e c i f y i n g t h e * * l o c a l * * f r a m e o f r e f e r e n c e |
| select_cubesize | refineBZparts | Function | |
| set_symmetries | mod_symmetries | Subroutine | |
| setfactl | mod_setfactl | Subroutine | D e t e r m i n a t i o n o f t h e
n e e d e d t o m a t c h t h e G r e e n s f u n c t i o n s i n t h e d e c i m a t i o n m e t h o d |
| setgijtab | mod_setgijtab | Subroutine | W r a p p e r f o r t h e c a l c u l a t i o n o f t h e e l e m e n t s o f t h e G r e e n s f u n c t i o n \ ( G _ { i j } \ ) |
| setlabel | mod_wavefunctodisc | Subroutine | C r e a t e a l a b e l t h a t i n d i c a t e s a t w h i c h r e c o r d t h e w a v e f u n c t i o n i s b e i n g s t o r e d |
| SHAPE | shape12.f90 | Subroutine | TIME (DEC) DLT TOTAL ENERGY (BCC-TEST CdSb in Ge 12 Shells) 1104S 0.002 -.59583341\ 315S 0.005 -.59583341 \ 51S 0.050 -.59583341 --> NO CHANGES ALSO IN 40S 0.100 -.59583341 / CHARGES OR FORCES 38S 0.200 -.59583341/ 38S 0.300 -.59583354---> CHARGES DIFFER IN 10NTH DIGIT 35S 0.400 -.59583673---> CHARGES DIFFER IN 7NNTH DIGIT FORCES DIFFER IN 5TH DIGIT --->TO BE AT THE SAVE SIDE USE 0.05 OR 0.1 (SHOULD BE QUITE GOOD) SIMILAR RESULTS WERE HELD FOR Cu in Fe NN relaxation. |
| shape_corr | mod_shape_corr | Subroutine | P r e p a r e s s h a p e c o r r e c t i o n s u s i n g g a u s s i a n q u a d r a t u r e |
| shellgen2k | mod_shellgen2k | Subroutine | D e t e r m i n e s t h e n u m b e r o f d i f f e r e n t a t o m i c p a i r s i n a c l u s t e r b y s y m m e t r y c o n s i d e r a t i o n s |
| simp3 | mod_simp3 | Subroutine | T h i s s u b r o u t i n e d o e s a n i n t e g r a t i o n f r o m
t o
o f t h e r e a l f u n c t i o n
w i t h a n e x t e n d e d 3p o i n t - s i m p s o n |
| simpk | mod_simpk | Subroutine | T h i s s u b r o u t i n e d o e s a n i n t e g r a t i o n u p t o \ ( r _ { c u t } \ ) o f a n r e a l f u n c t i o n \ ( f \ ) w i t h a n e x t e n d e d 3p o i n t - s i m p s o n |
| SINGLE_TRANSFORM | MOD_BASISTRANSFORM | Subroutine | |
| singlepoint_in_wedge | mod_symmetries | Function | |
| sinwk | mod_sinwk | Subroutine | T h i s s u b r o u t i n e d o e s a n o u t w a r d s i n t e g r a t i o n o f a f u n c t i o n w i t h k i n k s |
| sll_global_solutions | mod_sll_global_solutions | Subroutine | W r a p p e r f o r t h e c a l c u l a t i o n o f t h e i r r e g u l a r s o l u t i o n s |
| sll_local_solutions | mod_sll_local_solutions | Subroutine | C a l c u l a t i o n o f t h e l o c a l i r r e g u l a r s o l u t i o n s |
| SNAME | sname.f | Subroutine | |
| sname | mod_sname | Subroutine | |
| SORTVERTICES | sortvertices.f | Subroutine | |
| SourceTermSuperVector | SourceTerms | Subroutine | |
| soutk | mod_soutk | Subroutine | T h i s s u b r o u t i n e d o e s a n o u t w a r d s i n t e g r a t i o n o f a f u n c t i o n w i t h k i n k s |
| SPATPR | spatpr.f | Subroutine | |
| spatpr | mod_spatpr | Subroutine | C o m p u t e s t h e t r i p l e p r o d u c t b e t w e e n t h r e e v e c t o r s t o c a l c u l a t e a v o l u m e |
| SPHER | spher.f | Subroutine | S p h e r i c a l h a r m o n i c s e x c e p t t h e f a c t o r \ ( \ e x p { i m \ p h i } \ ) |
| spher | mod_spher | Subroutine | S p h e r i c a l h a r m o n i c s e x c e p t t h e f a c t o r \ ( \ e x p { i m \ p h i } \ ) |
| SPHER | MOD_EXCHANGECORRELATION | Subroutine | S p h e r i c a l h a r m o n i c s e x c e p t t h e f a c t o r \ ( \ e x p { i m \ p h i } \ ) |
| SPHERE_GGA | sphere_gga.f | Subroutine | G e n e r a t e a n a n g u l a r m e s h a n d s p h e r i c a l h a r m o n i c s a t t h o s e m e s h p o i n t s . F o r a n a n g u l a r i n t e g r a t i o n t h e w e i g h t s a r e g e n e r a t e d . |
| SPHERE_GGA | sphere_gga_old.f | Subroutine | |
| sphere_gga | mod_sphere_gga | Subroutine | G e n e r a t e a n a n g u l a r m e s h a n d s p h e r i c a l h a r m o n i c s a t t h o s e m e s h p o i n t s . |
| SPHERE_GGA | MOD_EXCHANGECORRELATION | Subroutine | G e n e r a t e a n a n g u l a r m e s h a n d s p h e r i c a l h a r m o n i c s a t t h o s e m e s h p o i n t s . F o r a n a n g u l a r i n t e g r a t i o n t h e w e i g h t s a r e g e n e r a t e d . |
| sphere_nogga | mod_sphere_nogga | Subroutine | G e n e r a t e a n a n g u l a r m e s h a n d s p h e r i c a l h a r m o n i c s a t t h o s e m e s h p o i n t s . F o r a n a n g u l a r i n t e g r a t i o n t h e w e i g h t s a r e g e n e r a t e d . |
| Spherical2Cartesian | SpinSphericals | Subroutine | |
| spin_crossterm | mod_spintools | Subroutine | |
| spin_expectationvalue | mod_spintools | Subroutine | |
| spin_orbit_compl | mod_spin_orbit_compl | Subroutine | I n t h i s s u b r o u t i n e t h e m a t r i x \ ( L \ c d o t S \ ) i s c a l c u l a t e d f o r t h e b a s i s o f r e a l s p h e r i c a l h a r m o n i c s |
| spin_orbit_one_l | mod_spin_orbit | Subroutine | I n t h i s s u b r o u t i n e t h e m a t r i x \ ( L \ c d o t S \ ) i s c a l c u l a t e d f o r t h e b a s i s o f r e a l s p h e r i c a l h a r m o n i c s |
| spinflux_expectationvalue | mod_spintools | Subroutine | |
| spinmix_broyden | mod_mixnocospin | Subroutine | D o B r o y d e n s p i n m i x i n g f o r n o n c o l l i n e a r m a g n e t i c m o m e n t d i r e c t i o n s |
| spinmix_noco | mod_mixnocospin | Subroutine | W r a p p e r f o r s p i n m i g i n g o f n o n c o a n g l e s |
| spinorbit_ham | mod_spinorbit_ham | Subroutine | S u b r o u t i n e t h a t c o n s t r u c t s S O C p o t e n t i a l f o r t h e n e w s o l v e r |
| Spinrot_AlphaBeta | mod_spintools | Subroutine | |
| Spinrot_AlphaBeta_Rashba | mod_spintools | Subroutine | |
| SpinSphericalHarmonic | SpinSphericals | Subroutine | |
| spline_complex | mod_spline | Subroutine | T h i s r o u t i n e r e t u r n s a n a r r a y
o f l e n g t h
w h i c h c o n t a i n s t h e s e c o n d d e r i v a t i v e s o f t h e i n t e r p o l a t i n g f u n c t i o n a t t h e t a b u l a t e d p o i n t s
|
| spline_real | mod_spline | Subroutine | T h i s r o u t i n e r e t u r n s a n a r r a y
o f l e n g t h
w h i c h c o n t a i n s t h e s e c o n d d e r i v a t i v e s o f t h e i n t e r p o l a t i n g f u n c t i o n a t t h e t a b u l a t e d p o i n t s
|
| splint_complex | mod_splint | Subroutine | T h i s r o u t i n e r e t u r n s a c u b i c - s p l i n e i n t e r p o l a t e d v a l u e
a n d t h e d e r i v a t i v e
|
| splint_real | mod_splint | Subroutine | T h i s r o u t i n e r e t u r n s a c u b i c - s p l i n e i n t e r p o l a t e d v a l u e
a n d t h e d e r i v a t i v e
|
| split_line | mod_fermisurf_2D | Subroutine | |
| split_triangle | mod_fermisurf_3D | Subroutine | |
| squares2TXT | refineBZparts | Subroutine | |
| squares2TXT | mod_fermisurf_2D | Subroutine | |
| ssite | mod_ssite | Subroutine | A s s i g n q u a n t u m n u m b e r s a n d c a l l r o u t i n e t o s o l v e 8 c o u p l e d d i f f e r e n t a i l r a d i a l D i r a c e q a u t i o n s . |
| ssum | mod_ssum | Function | S u m u p t h e f i r s t
e l e m e n t s o f t h e ` r e a l ( k i n d = d p ) ` a r r a y
w i t h a s t e p w i d t h o f
|
| startb1 | mod_startb1 | Subroutine | R e a d s t h e i n p u t p o t e n t i a l s |
| startldau | mod_startldau | Subroutine | R e a d s i n L D A + U a r r a y s f r o m f o r m a t t e d f i l e
|
| strmat | mod_strmat | Subroutine | C a l c u l a t i o n o f l a t t i c e s u m s f o r \ ( l \ l e q 2 l _ { p o t } \ ) |
| SubMatrixEigenvalue | Potential | Subroutine | |
| SubMatrixEigenvector | Potential | Subroutine | |
| SUGGESTPTS | suggestpts.f | Subroutine | @# KKRtags: VORONOI radial-grid geometry |
| sumupint | mod_sumupint | Subroutine | |
| surfgf | mod_surfgf | Subroutine | S o l v e s u r f a c e g r e e n ' s f u n c t i o n : \ ( f ( x ) = m l ( m 0 - x ) ^ { ( - 1 ) * m r } \ ) |
| svpart | mod_sll_local_solutions | Subroutine | T h i s s u b r o u t i n e f a c i l i t a t e s c o m p i l e o p t i m i z a t i o n b y w o r k i n g w i t t o n l y t w o - d i m e n s i o n a l a r r a y s |
| switch_jlk | mod_calctmat_bauernew_testtools | Subroutine | S o m e d e b u g g i n g h e l p e r r o u t i n e s f o r ' c a l c t m a t _ b a u e r n e w ' |
| switch_vll | mod_calctmat_bauernew_testtools | Subroutine | S o m e d e b u g g i n g h e l p e r r o u t i n e s f o r ' c a l c t m a t _ b a u e r n e w ' |
| symetrmat | mod_symetrmat | Subroutine | S y m m e t r i s i n g t h e t / G m a t r i x ( o r t h e i r i n v e r s e s ) |
| symlat | mod_symlat | Subroutine | S u p p l i e s t h e p o i n t s y m m e t r y o p e r a t i o n s o f t h e l a t t i c e |
| symtaumat | mod_symtaumat | Subroutine | F i n d t h e s y m m e t r y m a t r i c e s D R O T t h a t a c t o n
|
| taustruct | mod_taustruct | Subroutine | F i n d t h e s t r u c t u r e o f t h e s i t e - d i a g o n a l T A U - m a t r i c e s T A U Q |
| tbref | mod_tbref | Subroutine | C a l c u l a t e t h e r e f e r e n c e s y s t e m f o r t h e d e c i m a t i o n c a s e |
| tbxccpljij | mod_tbxccpljij | Subroutine | C a l c u l a t e s t h e s i t e - o f f d i a g o n a l X C - c o u p l i n g p a r a m e t e r s \ ( J _ { i j } \ ) |
| tbxccpljijdij | mod_tbxccpljijdij | Subroutine | C a l c u l a t i o n o f t h e e x c h a n g e i n t e r a c t i o n t e n s o r . |
| TEST | test.f | Function | |
| testdim | mod_testdim | Subroutine | T e s t i n g t h e d i m e n s i o n o f s e v e r a l a r r a y s |
| testpanel | testpanel.f | Subroutine | @# KKRtags: VORONOI radial-grid |
| testpath | mod_fermisurf_basic | Subroutine | |
| tgmatrx_init | type_data | Subroutine | |
| this_readline | cellproperties | Function | |
| this_readline | mod_preconditioning | Function | |
| this_readline | mod_bfield | Function | |
| this_readline | mod_read_angle | Function | |
| this_readline | mod_read_atominfo | Function | |
| timing_delkey | mod_timing | Subroutine | D e l e t e s a k e y f r o m t h e t i m i n g s |
| timing_delkey | mod_timing | Subroutine | S e t s t h e k e y c o r r e s p o n d i n g t o t h e p r e s e n t k e y w o r d t o b l a n k , a n d r e s e t s i t s t i m i n g . |
| timing_findkey | mod_timing | Function | C h e c k s i f k e y h a s a t i m i n g |
| timing_findkey | mod_timing | Function | F i n d i f t h e c u r r e n t p r o c e s s i n i n m y p r e d e f i n e d t i m i n g k e y w o r d s |
| timing_init | mod_timing | Subroutine | I n i t i a l i z e t i m i n g f i l e s |
| timing_init | mod_timing | Subroutine | I n i t i a l i z e t h e p r i n t i n g o f t h e t i m i n g i n f o r m a t i o n f o r e a c h r a n k |
| timing_pause | mod_timing | Subroutine | P a u s e t i m i n g |
| timing_pause | mod_timing | Subroutine | P a u s e t h e t i m i n g o f t h e p r o c e s s d e s c r i b e d b y
|
| timing_setkey | mod_timing | Function | S e t a k e y t o t h e t i m i n g s |
| timing_setkey | mod_timing | Function | S e t t h e k e y w o r d f o r t h e t i m i n g p r o c e s s e s . |
| timing_start | mod_timing | Subroutine | S t a r t t i m i n g |
| timing_start | mod_timing | Subroutine | S t a r t t h e m e a s u r e m e n t o f a g i v e n p r o c e s s i d e n t i f i e d b y
|
| timing_stop | mod_timing | Subroutine | S t o p t i m i n g |
| timing_stop | mod_timing | Subroutine | S t o p t h e t i m i n g o f t h e p r o c e s s d e s c r i b e d b y
|
| tmat_newsolver | mod_tmatnewsolver | Subroutine | C a l c u l a t i o n o f t h e tm a t r i x f o r t h e n e w s o l v e r |
| tmatimp_newsolver | mod_tmatimp_newsolver | Subroutine | C a l c u l a t e a n d w r i t e d o w n i m p u r i t y tm a t r i x a n d d e l t a m a t r i x f i r s t c a l c u l a t e tm a t r i x f o r t h e h o s t c o r r e s p o n d i n g t o i m p . c l u s t e r |
| torq_expectationvalue | mod_spintools | Subroutine | |
| traceback_band | mod_calconfs | Subroutine | |
| trarea | mod_trarea | Subroutine | F r o m c o m p l e x t o r e a l ( d i f f e r e n c i a t e d s p h e r i c a l h a r m o n i c s ) |
| triangle | mod_shape_corr | Function | F u n c t i o n t o c h e c k i f t h e a n g u l a r m o m e n t u m a l l o w s f o r t h e g a u n t c o e f f i c i e n t s t o b e c o r r e c t e d |
| unfold_visarrays | mod_symmetries | Subroutine | |
| unroll_ixyz | translate_cubesfile | Subroutine | |
| unroll_ixyz | mod_fermisurf_basic | Subroutine | |
| unroll_ixyz | refineBZparts | Subroutine | |
| VADD | vadd.f | Subroutine | |
| vadd | mod_vadd | Subroutine | A d d s t w o v e c t o r s t o g e t h e r |
| VEQ | veq.f | Subroutine | |
| veq | mod_veq | Subroutine | S e t s t w o v e c t o r s t o b e e q u a l |
| VERIFY77 | ioinput_old.f | Subroutine | @# KKRtags: VORONOI undefined |
| version_check_header | mod_version_info | Subroutine | C h e c k s i f a h e a d e r w i t h s e r i a l - n u m b e r i s i n t h e f i r s t l i n e |
| version_print_header | mod_version_info | Subroutine | T h i s i s c a l l e d a f t e r a n o p e n s t a t e m e n t o f a f i l e t h a t i s w r i t t e n , p r i n t s h e a d e r l i n e |
| VERTEX3D | vertex3d.f | Subroutine | |
| vinterface | mod_vinterface | Subroutine | T h i s i s c a l c u l a t i n g t h e i n t r a - a t o m i c c o n t i b u t i o n o f t h e p o t e n t i a l i n t h e c a s e o f a n i n t e r f a c e t a k i n g i n t o a c c o u n t t h e b u l k p o t e n t i a l o n t h e t w o s i d e s . |
| vintras | mod_vintras | Subroutine | C a l c u l a t e t h e e l e c t r o n - i n t r a c e l l - p o t e n t i a l s a n d t h e c h a r g e - m o m e n t s o f g i v e n c h a r g e d e n s i t i e s . ( F o r e a c h s p i n - d i r e c t i o n t h e p o t e n t i a l i s t h e s a m e i n t h e p o l a r i z e d c a s e . ) |
| VLL_TRANSFORM | MOD_BASISTRANSFORM | Subroutine | |
| vllns | mod_vllns | Subroutine | T r a n s f o r m a t i o n o f t h e w a v e f u n c t i o n s f o r n o n s p h e r i c a l p o t e n t i a l s . |
| VLLNS | mod_VLLNS | Subroutine | T r a n s f o r m a t i o n o f t h e w a v e f u n c t i o n s f o r n o n s p h e r i c a l p o t e n t i a l s . |
| vmadelblk | mod_vmadelblk | Subroutine | C a l c u l a t e t h e m a d e l u n g p o t e n t i a l s a n d a d d t h e s e t o t h e p o t e n t i a l \ ( V \ ) ( i n h e s p i n - p o l a r i z e d c a s e f o r e a c h s p i n - d i r e c t i o n t h i s i s t h e s a m e ) |
| VMUL | vmul.f | Subroutine | |
| vmul | mod_vmul | Subroutine | M u l t i p l i c a t i o n o f a v e c t o r b y a s c a l a r |
| VORONOI12 | voronoi12.f | Subroutine | |
| VOSKO | vosko.f | Subroutine | C a l c u l a t e t h e s p i n - p o l a r i z e d e x c h a n g e - c o r r e l a t i o n p o t e n t i a l a n d t h e s p i n - p o l a r i z e d e x c h a n g e - c o r r e l a t i o n e n e r g y f r o m c e p e r l e y - a l d e r ( p a r a m e t r i z a t i o n o f v o s k o , w i l k a n d n u s a i r ) ( m . m a n n i n e n ) |
| vosko | mod_vosko | Subroutine | C a l c u l a t e t h e s p i n - p o l a r i z e d e x c h a n g e - c o r r e l a t i o n p o t e n t i a l a n d t h e s p i n - p o l a r i z e d e x c h a n g e - c o r r e l a t i o n e n e r g y f r o m c e p e r l e y - a l d e r ( p a r a m e t r i z a t i o n o f v o s k o , w i l k a n d n u s a i r ) ( m . m a n n i n e n ) |
| VSUB | vsub.f | Subroutine | |
| vxcdrv | mod_vxcdrv | Subroutine | D r i v e r f o r t h e e x c h a n g e - c o r r e l a t i o n p o t e n t i a l a n d e n e r g y c a l c u l a t i o n |
| VXCDRV | mod_vxcdrv_kkrimp | Subroutine | D r i v e r f o r t h e e x c h a n g e - c o r r e l a t i o n p o t e n t i a l a n d e n e r g y c a l c u l a t i o n |
| vxcgga | mod_vxcgga | Subroutine | A d d t h e e x c h a n g e - c o r r e l a t i o n - p o t e n t i a l i n t h e G G A a p p r o a c h t o t h e g i v e n p o t e n t i a l a n d i f t o t a l e n e r g i e s s h o u l d b e c a l c u l a t e d ( k t e = 1 ) t h e e x c h a n g e - c o r r e l a t i o n - e n e r g i e s a r e c a l c u l a t e d . |
| vxclm | mod_vxclm | Subroutine | A d d t h e e x c h a n g e - c o r r e l a t i o n - p o t e n t i a l t o t h e g i v e n p o t e n t i a l a n d i f t o t a l e n e r g i e s s h o u l d b e c a l c u l a t e d (
t h e e x c h a n g e - c o r r e l a t i o n - e n e r g i e s a r e c a l c u l a t e d . |
| vxcspo | mod_vxcspo | Subroutine | C a l c u l a t e t h e s p i n - p o l a r i z e d e x c h a n g e - c o r r e l a t i o n p o t e n t i a l a n d t h e s p i n - p o l a r i z e d e x c h a n g e - c o r r e l a t i o n e n e r g y . |
| wavefunctodisc_read | mod_wavefunctodisc | Subroutine | W r a p p e r t o r e a d t h e r e g u l a r a n d i r r e g u l a r s o l u t i o n s f r o m f i l e |
| wavefunctodisc_write | mod_wavefunctodisc | Subroutine | W r a p p e r t o w r i t e t h e r e g u l a r a n d i r r e g u l a r s o l u t i o n s t o d i s k |
| wfint | mod_wfint | Subroutine | D e t e r m i n e s t h e i n t e g r a n d s
o r
|
| wfint0 | mod_wfint | Subroutine | D e t e r m i n e s t h e i n t e g r a n d s
o r
|
| wfmesh | mod_wfmesh | Subroutine | C r e a t i o n o f t h e r a d i a l m e s h f o r t h e o l d - s o l v e r |
| WFMESH | mod_WFMESH | Subroutine | C r e a t i o n o f t h e r a d i a l m e s h f o r t h e o l d - s o l v e r |
| WFTSCA | mod_WFTSCA | Subroutine | G e t w a v e f u n c t i o n s o f s a m e m a g n i t u d e b y s c a l i n g w i t h
|
| wftsca | mod_wftsca | Subroutine | G e t w a v e f u n c t i o n s o f s a m e m a g n i t u d e b y s c a l i n g w i t h
|
| wmatldau | mod_wmatldau | Subroutine | C a l c u l a t i o n o f C o u l o m b i n t e r a c t i o n p o t e n t i a l i n L D A + U n o n - r e l a t i v i s t i c c a s e o t h e r w i s e m a t r i c e s D E N M A T a n d V L D A U m u s t h a v e d o u b l e d i m e n s i o n |
| wmatldausoc | mod_wmatldausoc | Subroutine | C a l c u l a t i o n o f C o u l o m b i n t e r a c t i o n p o t e n t i a l i n L D A + U r e l a t i v i s t i c + S O C ( n e w s o l v e r ) |
| WMIX | MOD_CALCWLDAU | Subroutine | M i x o l d a n d n e w p o t e n t i a l . L i n e a r m i x i n g w i t h f a c t o r x m i x . |
| wPotentialExpansion | Potential | Subroutine | |
| wPotentialExpansionNoB | Potential | Subroutine | |
| write_gflle_to_npy | mod_write_gflle | Subroutine | W r i t e g f l l e f i l e o u t i n n p y f o r m a t |
| write_IBZ_rot | mod_vtkxml | Subroutine | |
| write_pointdata_rot | mod_vtkxml | Subroutine | |
| write_tbkkr_files | mod_write_tbkkr_files | Subroutine | P r i n t i n g t o f i l e t h e T B K K R f i l e s , c o n t a i n i n g k e y i n f o r m a t i o n o f t h e i n p u t p a r a m e t e r s |
| writeDcoeff | RelativisticGauntCoefficients | Subroutine | |
| writehoststructure | mod_writehoststructure | Subroutine | P r i n t i n g t o f i l e t h e
f i l e |
| writekkrflex | mod_writekkrflex | Subroutine | S u b r o u t i n e d e a l i n g w i t h t h e p r i n t i n g o f t h e n e e d e d k k r f l e x f i l e s |
| WRITESHAPE | writeshape.f | Subroutine | @# KKRtags: VORONOI input-output shape-functions Write out shape function into unit 15. |
| wrldaupot | mod_wrldaupot | Subroutine | W r i t e s o u t L D A + U a r r a y s i n t o f o r m a t t e d f i l e
|
| wrldos | mod_wrldos | Subroutine | W r i t e d e n s i t y o f s t a t e s t o f i l e |
| wrmoms | mod_wrmoms | Subroutine | W r i t e c h a r g e s a n d m a g n e t i c a n d o r b i t a l m o m e n t s t o f i l e |
| WRMOMS | mod_wrmoms_kkrimp | Subroutine | W r i t e c h a r g e s a n d m a g n e t i c a n d o r b i t a l m o m e n t s t o f i l e |
| WSCLASSES | wsclasses.f | Subroutine | |
| wunfiles | mod_wunfiles | Subroutine | T h i s r o u t i n e t a k e s t h e r e a d p a r a m e t e r s f r o m t h e
a n d s t o r e s t h e m i n t h e
t y p e t o b e d i s t r i b u t e d v i a M P I |
| ylag | mod_ylag | Function | l a g r a n g i a n i n t e r p o l a t i o n |
| ymy | mod_ymy | Subroutine | T h i s s u b r o u t i n e c a l c u l a t e s r e a l s p h e r i c a l h a r m o n i c s w i t h t h e n o r m a l i z a t i o n : < y | y = 1 |
| ZGEINV1 | mod_zgeinv1 | Subroutine | I n v e r t s a g e n e r a l d o u b l e c o m p l e x m a t r i x \ ( A \ ) |
| zgeinv1 | mod_regns | Subroutine | I n v e r t s a g e n e r a l
m a t r i x
|
| ZWRITE | MOD_CALCWLDAU | Subroutine | W r i t e - o u t r o u t i n e |