and many others ...
The code uses the information obtained in the main0 module, this is
mostly done via the get_params_2()
call, that obtains parameters of the type
t_params
and passes them to local variables
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
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
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
real(kind=dp), | intent(inout), | dimension (irmd, npotd) | :: | visp |
Spherical part of the potential |
|
real(kind=dp), | intent(inout), | dimension (irmind:irmd, lmpot, nspotd) | :: | vins |
Non-spherical part of the potential |
|
integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
integer, | intent(in), | dimension (0:ipand, natyp) | :: | ircut |
R points of panel borders |
|
integer, | intent(in), | dimension (natyp) | :: | irc |
R point for potential cutting |
|
integer, | intent(in), | dimension (natyp) | :: | irmin |
Max R for spherical treatment |
|
integer, | intent(in), | dimension (natyp) | :: | ntcell |
Index for WS cell |
|
integer, | intent(in), | dimension (0:lmpot) | :: | imaxsh | ||
integer, | intent(in), | dimension (ngshd, 3) | :: | ilm_map | ||
integer, | intent(in), | dimension (natyp, lmxspd) | :: | ifunm | ||
integer, | intent(in), | dimension (natyp, lmxspd) | :: | lmsp | ||
integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
real(kind=dp), | intent(in), | dimension (ngshd) | :: | gsh | ||
real(kind=dp), | intent(in), | dimension (irid, nfund, ncelld) | :: | thetas |
shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion |
|
real(kind=dp), | intent(in), | dimension (irid, nfund, ncelld) | :: | thesme | ||
real(kind=dp), | intent(in) | :: | rfpi | |||
real(kind=dp), | intent(in), | dimension (irmd, natyp) | :: | rmesh |
Radial mesh ( in units a Bohr) |
|
integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
||
real(kind=dp), | intent(in) | :: | vshift | |||
integer, | intent(in) | :: | irmd |
Maximum number of radial points |
||
integer, | intent(in) | :: | npotd |
(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP) |
||
integer, | intent(in) | :: | irmind |
IRMD-IRNSD |
||
integer, | intent(in) | :: | lmxspd |
(2LPOT+1)*2 |