mod_wavefunctodisc Module
- David Bauer
-
- 98 statements
- Source File
Wrapper containing several utilities controlling the I/O of wavefunctions
Variables
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | first | = | 1 | ||
| integer, | public, | parameter | :: | nlabel | = | 300 | |
| integer, | public | :: | label(2,nlabel) | ||||
| integer, | public | :: | icounter | = | 1 |
Subroutines
public subroutine wavefunctodisc_write(wavefunction, cellnew, iatom, ispin, my_rank)
- Author
- David Bauer
- License
- Category
- input-output, profiling, KKRimp
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
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(wavefunction_type) | :: | wavefunction | ||||
| type(CELL_TYPENEW) | :: | cellnew | ||||
| integer | :: | iatom | ||||
| integer | :: | ispin | ||||
| integer | :: | my_rank |
public subroutine wavefunctodisc_read(wavefunction, cellnew, iatom, ispin)
- Author
- David Bauer
- License
- Category
- input-output, profiling, KKRimp
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
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(wavefunction_type) | :: | wavefunction | ||||
| type(CELL_TYPENEW) | :: | cellnew | ||||
| integer | :: | iatom | ||||
| integer | :: | ispin |
public subroutine setlabel(iatom, ispin, ival)
- Author
- David Bauer
- License
- Category
- input-output, KKRimp
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
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | iatom | ||||
| integer | :: | ispin | ||||
| integer | :: | ival |
public subroutine getlabel(iatom, ispin, ival)
- Author
- David Bauer
- License
- Category
- input-output, KKRimp
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
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | iatom | ||||
| integer | :: | ispin | ||||
| integer | :: | ival |