mod_startb1 Module
- B. Drittler
-
- 345 statements
- Source File
Reads the input potentials with units given by:
- Rydbergs - units for energy
- The lattice constant and all other lengths given in bohr units
- The planck constant
- The electron charge
- The electron mass
- The speed of light with the fine structure constant
In case of shape corrections this routine reads from unit 19 a suitable radial mesh 'xrn',its derivate 'drn' and the shape functions 'thetas'. Thus, the region from the muffin-tin to the circumscribed sphere radii is divided into 'npan' pannels, each one containing 'nm(ipan)' points in order to take care of the discontinuities of the shape-function derivative.
Note
Remember that the input potentials do not include the electro-static contribution of the nucleus of the cell itself this has to be added explicitly!
Modified for bandstructure code
Uses
-
- mod_datatypes
Subroutines
public subroutine startb1(ifile, ipf, ipfe, ipe, krel, kws, lmax, nbeg, nend, alat, rmtnew, rmt, ititle, imt, irc, vconst, ins, irns, fpradius, nspin, vins, irmin, kshape, ntcell, ircut, ipan, thetas, ifunm, nfu, llmsp, lmsp, efermi, vbc, dror, rs, s, vm2z, rws, ecore, lcore, ncore, drdi, r, zat, a, b, irws, iinfo, lmpot, irmind, irm, lmxspd, ipand, irid, irnsd, natyp, ncelld, nfund, nspotd, ivshift, npotd)
- Author
- B. Drittler
- License
- Category
- input-output, potential, shape-functions, KKRhost
R e a d s
t h e
i n p u t
p o t e n t i a l s
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ifile |
Unit specifier for potential card |
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| integer, | intent(in) | :: | ipf |
Not real used, IPFE should be 0 |
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| integer, | intent(in) | :: | ipfe |
Not real used, IPFE should be 0 |
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| integer, | intent(in) | :: | ipe |
Not real used, IPFE should be 0 |
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| integer, | intent(in) | :: | krel |
Switch for non-relativistic/relativistic (0/1) program. Attention: several other parameters depend explicitly on KREL, they are set automatically Used for Dirac solver in ASA |
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| integer, | intent(in) | :: | kws |
0 (MT), 1(ASA) |
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| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
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| integer, | intent(in) | :: | nbeg |
Starting number for reading the potential |
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| integer, | intent(in) | :: | nend |
Final number for reading the potential |
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| real(kind=dp), | intent(inout) | :: | alat |
Lattice constant in a.u. |
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| real(kind=dp), | intent(inout), | dimension (natyp) | :: | rmtnew |
Adapted muffin-tin radius |
|
| real(kind=dp), | intent(inout), | dimension (natyp) | :: | rmt |
Muffin-tin radius of true system |
|
| integer, | intent(inout), | dimension (20, npotd) | :: | ititle |
Titles of the potential card |
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| integer, | intent(inout), | dimension (natyp) | :: | imt |
R point at MT radius |
|
| integer, | intent(inout), | dimension (natyp) | :: | irc |
R point for potential cutting |
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| real(kind=dp), | intent(in) | :: | vconst |
Potential shift |
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| integer, | intent(in) | :: | ins |
0 (MT), 1(ASA), 2(Full Potential) |
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| integer, | intent(inout), | dimension (natyp) | :: | irns |
Position of atoms in the unit cell in units of bravais vectors |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | fpradius |
R point at which full-potential treatment starts |
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| integer, | intent(in) | :: | nspin |
Counter for spin directions |
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| real(kind=dp), | intent(inout), | dimension (irmind:irm, lmpot, nspotd) | :: | vins |
Non-spherical part of the potential |
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| integer, | intent(inout), | dimension (natyp) | :: | irmin |
Max R for spherical treatment |
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| integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
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| integer, | intent(in), | dimension (natyp) | :: | ntcell |
Index for WS cell |
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| integer, | intent(inout), | dimension (0:ipand, natyp) | :: | ircut |
R points of panel borders |
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| integer, | intent(inout), | dimension (natyp) | :: | ipan |
Number of panels in non-MT-region |
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| real(kind=dp), | intent(inout), | dimension (irid, nfund, ncelld) | :: | thetas |
shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion |
|
| integer, | intent(inout), | dimension (natyp, lmxspd) | :: | ifunm | ||
| integer, | intent(inout), | dimension (natyp) | :: | nfu |
number of shape function components in cell 'icell' |
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| integer, | intent(inout), | dimension (natyp, nfund) | :: | llmsp |
lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot. |
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| integer, | intent(inout), | dimension (natyp, lmxspd) | :: | lmsp |
0,1 : non/-vanishing lm=(l,m) component of non-spherical potential |
|
| real(kind=dp), | intent(inout) | :: | efermi |
Fermi energy |
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| real(kind=dp), | intent(inout), | dimension (2) | :: | vbc |
Potential constants |
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| real(kind=dp), | intent(inout), | dimension (irm, natyp) | :: | dror | ||
| real(kind=dp), | intent(inout), | dimension (irm, 0:lmax, natyp) | :: | rs | ||
| real(kind=dp), | intent(inout), | dimension (0:lmax, natyp) | :: | s | ||
| real(kind=dp), | intent(inout), | dimension (irm, npotd) | :: | vm2z | ||
| real(kind=dp), | intent(inout), | dimension (natyp) | :: | rws |
Wigner Seitz radius |
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| real(kind=dp), | intent(inout), | dimension (20, npotd) | :: | ecore |
Core energies |
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| integer, | intent(inout), | dimension (20, npotd) | :: | lcore |
Angular momentum of core states |
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| integer, | intent(inout), | dimension (npotd) | :: | ncore |
Number of core states |
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| real(kind=dp), | intent(inout), | dimension (irm, natyp) | :: | drdi |
Derivative dr/di |
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| real(kind=dp), | intent(inout), | dimension (irm, natyp) | :: | r |
Radial mesh ( in units a Bohr) |
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| real(kind=dp), | intent(inout), | dimension (natyp) | :: | zat |
Nuclear charge |
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| real(kind=dp), | intent(inout), | dimension (natyp) | :: | a |
Constants for exponential R mesh |
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| real(kind=dp), | intent(inout), | dimension (natyp) | :: | b |
Constants for exponential R mesh |
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| integer, | intent(inout), | dimension (natyp) | :: | irws |
R point at WS radius |
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| integer, | intent(in) | :: | iinfo | |||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
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| integer, | intent(in) | :: | irmind |
IRM-IRNSD |
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| integer, | intent(in) | :: | irm |
Maximum number of radial points |
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| integer, | intent(in) | :: | lmxspd |
(2LPOT+1)*2 |
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| integer, | intent(in) | :: | ipand |
Number of panels in non-spherical part |
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| integer, | intent(in) | :: | irid |
Shape functions parameters in non-spherical part |
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| integer, | intent(in) | :: | irnsd | |||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
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| integer, | intent(in) | :: | ncelld |
Number of cells (shapes) in non-spherical part |
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| integer, | intent(in) | :: | nfund |
Shape functions parameters in non-spherical part |
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| integer, | intent(in) | :: | nspotd |
Number of potentials for storing non-sph. potentials |
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| integer, | intent(in) | :: | ivshift |
for selected potential shift: atom index of potentials to be shifted by VCONST |
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| integer, | intent(in) | :: | npotd |
(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP) |