mod_rites Module
Modified for the full potential case - if ins .gt. 0 there is written a different potential card if the sum of absolute values of an lm component of vins (non spher. potential) is less than the given rms error qbound this component will not be stored . See to subroutine start, where most of the arrays are described
Note
Modified by B. Drittler aug. 1988
Subroutines
public subroutine rites(ifile, natps, natyp, nspin, z, alat, rmt, rmtnew, rws, ititle, r, drdi, vm2z, irws, a, b, txc, kxc, ins, irns, lpot, vins, qbound, irc, kshape, efermi, vbc, ecore, lcore, ncore, ecorerel, nkcore, kapcore, lmpot)
- License
- Category
- input-output, potential, KKRhost
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
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ifile |
Unit specifier for potential card |
||
| integer, | intent(in) | :: | natps | |||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| real(kind=dp), | intent(in), | dimension (*) | :: | z | ||
| real(kind=dp), | intent(in) | :: | alat |
Lattice constant in a.u. |
||
| real(kind=dp), | intent(in), | dimension (*) | :: | rmt |
Muffin-tin radius of true system |
|
| real(kind=dp), | intent(in), | dimension (*) | :: | rmtnew |
Adapted muffin-tin radius |
|
| real(kind=dp), | intent(in), | dimension (*) | :: | rws |
Wigner Seitz radius |
|
| integer, | intent(in), | dimension (20, *) | :: | ititle | ||
| real(kind=dp), | intent(in), | dimension (irmd, *) | :: | r |
Radial mesh ( in units a Bohr) |
|
| real(kind=dp), | intent(in), | dimension (irmd, *) | :: | drdi |
Derivative dr/di |
|
| real(kind=dp), | intent(in), | dimension (irmd, *) | :: | vm2z | ||
| integer, | intent(in), | dimension (*) | :: | irws |
R point at WS radius |
|
| real(kind=dp), | intent(in), | dimension (*) | :: | a |
Constants for exponential R mesh |
|
| real(kind=dp), | intent(in), | dimension (*) | :: | b |
Constants for exponential R mesh |
|
| character(len=124), | intent(in), | dimension (*) | :: | txc | ||
| integer, | intent(in) | :: | kxc |
Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91 |
||
| integer, | intent(in) | :: | ins |
0 (MT), 1(ASA), 2(Full Potential) |
||
| integer, | intent(in), | dimension (*) | :: | irns |
Position of atoms in the unit cell in units of bravais vectors |
|
| integer, | intent(in) | :: | lpot |
Maximum l component in potential expansion |
||
| real(kind=dp), | intent(in), | dimension (irmind:irmd, lmpot, *) | :: | vins |
Non-spherical part of the potential |
|
| real(kind=dp), | intent(in) | :: | qbound |
Convergence parameter for the potential |
||
| integer, | intent(in), | dimension (*) | :: | irc |
R point for potential cutting |
|
| integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
||
| real(kind=dp), | intent(in) | :: | efermi |
Fermi energy |
||
| real(kind=dp), | intent(in), | dimension (2) | :: | vbc |
Potential constants |
|
| real(kind=dp), | intent(in), | dimension (20, *) | :: | ecore |
Core energies(2), 22.5,2000 |
|
| integer, | intent(in), | dimension (20, *) | :: | lcore |
Angular momentum of core states |
|
| integer, | intent(in), | dimension (*) | :: | ncore |
Number of core states |
|
| real(kind=dp), | intent(in), | dimension (krel*20+(1-krel), 2*natyp) | :: | ecorerel | ||
| integer, | intent(in), | dimension (20, natyp) | :: | nkcore | ||
| integer, | intent(in), | dimension (20, 2*natyp) | :: | kapcore | ||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |