wrldos Subroutine
-
- physical-observables, KKRhost
- 121 statements
- Source File
public subroutine wrldos(den, ez, wez, lmaxd1, iemxd, npotd, ititle, efermi, e1, e2, alatc, tk, nacls1, nspinpot, natyp, conc, ielast, intervx, intervy, intervz, dostot)
Uses
-
- mod_constants
- mod_datatypes
- mod_runoptions
- mod_version_info
Write density of states to file. Both complex DOS and the real part of the DOS are printed to file in an l-decomposed fashion.
Note
Jonathan Chico: It might be a good idea to improve the headers and to set
printing flags so that the types of files that one wants to plot are actually plotted,
e.g. the complex DOS is printed if one passes a certain flag in the inputcard
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=dp), | intent(in), | dimension(0:lmaxd1, ielast, npotd) | :: | den | ||
| complex(kind=dp), | intent(in), | dimension(iemxd) | :: | ez | ||
| complex(kind=dp), | intent(in), | dimension(iemxd) | :: | wez | ||
| integer, | intent(in) | :: | lmaxd1 |
lmax+1 |
||
| integer, | intent(in) | :: | iemxd |
Dimension for energy-dependent arrays |
||
| integer, | intent(in) | :: | npotd |
(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP) |
||
| integer, | intent(in), | dimension(20, npotd) | :: | ititle | ||
| real(kind=dp), | intent(in) | :: | efermi |
Fermi energy |
||
| real(kind=dp), | intent(in) | :: | e1 |
Lower value (in Ryd) for the energy contour |
||
| real(kind=dp), | intent(in) | :: | e2 |
Maximum value (in Ryd) for the DOS calculation Controls also [NPT2] in some cases |
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| real(kind=dp), | intent(in) | :: | alatc |
Lattice constant in a.u. |
||
| real(kind=dp), | intent(in) | :: | tk |
Temperature |
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| integer, | intent(in) | :: | nacls1 | |||
| integer, | intent(in) | :: | nspinpot |
krel2 + (1-krel)nspin |
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| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| real(kind=dp), | intent(in), | dimension(*) | :: | conc |
Concentration of a given atom |
|
| integer, | intent(in) | :: | ielast | |||
| integer, | intent(in) | :: | intervx |
Number of intervals in x-direction for k-net in IB of the BZ |
||
| integer, | intent(in) | :: | intervy |
Number of intervals in y-direction for k-net in IB of the BZ |
||
| integer, | intent(in) | :: | intervz |
Number of intervals in z-direction for k-net in IB of the BZ |
||
| real(kind=dp), | intent(inout), | dimension(0:lmaxd1, 2) | :: | dostot |