mod_shellgen2k Module
Determines the number of different atomic pairs in a cluster by symmetry considerations assigning a "shell" pointer (used to set up the GF matrix), to each representative pair.
Uses
-
- mod_datatypes
Subroutines
public subroutine shellgen2k(icc, natom, rcls, atom, nofgij, iofgij, jofgij, nrot, rsymat, isymindex, rotname, nshell, ratom, nsh1, nsh2, ish, jsh, ijtabsym, ijtabsh, ijtabcalc, iprint, nsheld, natomd)
- License
- Category
- geometry, input-output, KKRhost
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
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(inout) | :: | icc | |||
| integer, | intent(in) | :: | natom | |||
| real(kind=dp), | intent(in), | dimension(3, natomd) | :: | rcls | ||
| integer, | intent(in), | dimension(natomd) | :: | atom | ||
| integer, | intent(in) | :: | nofgij | |||
| integer, | intent(in), | dimension(nofgij) | :: | iofgij | ||
| integer, | intent(in), | dimension(nofgij) | :: | jofgij | ||
| integer, | intent(in) | :: | nrot | |||
| real(kind=dp), | intent(in), | dimension(64, 3, 3) | :: | rsymat | ||
| integer, | intent(in), | dimension(nsymaxd) | :: | isymindex | ||
| character(len=10), | intent(in), | dimension(64) | :: | rotname | ||
| integer, | intent(inout), | dimension(0:nsheld) | :: | nshell | ||
| real(kind=dp), | intent(inout), | dimension(3, nsheld) | :: | ratom | ||
| integer, | intent(inout), | dimension(nsheld) | :: | nsh1 | ||
| integer, | intent(inout), | dimension(nsheld) | :: | nsh2 | ||
| integer, | intent(out), | dimension(nsheld, 2*nsymaxd) | :: | ish | ||
| integer, | intent(out), | dimension(nsheld, 2*nsymaxd) | :: | jsh | ||
| integer, | intent(out), | dimension(natom**2) | :: | ijtabsym | ||
| integer, | intent(out), | dimension(natom**2) | :: | ijtabsh | ||
| integer, | intent(in), | dimension(natom**2) | :: | ijtabcalc |
Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1 |
|
| integer, | intent(in) | :: | iprint | |||
| integer, | intent(in) | :: | nsheld | |||
| integer, | intent(in) | :: | natomd |
public subroutine printijtab(natom, nofgij, ijtab)
- License
- Category
- geometry, input-output, KKRhost
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
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | natom |
Number of atoms in the cluster |
||
| integer, | intent(in) | :: | nofgij | |||
| integer, | intent(in), | dimension(nofgij) | :: | ijtab |
Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1 |