mod_madelung3d Module
Calculation of the Madelung potential coefficients for a 3D structure, the coefficients are then stored in an unformatted file.
Subroutines
public subroutine madelung3d(lpot, yrg, wg, naez, alat, volume0, bravais, recbv, rbasis, rmax, gmax, naezd, lmxspd, lassld, lpotd, lmpotd, nmaxd, ishld, nembd, wlength)
- License
- Category
- electrostatics, KKRhost, geometry
C a l c u l a t i o n
o f
t h e
M a d e l u n g
p o t e n t i a l
c o e f f i c i e n t s
f o r
a
3 D
s t r u c t u r e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | lpot |
Maximum l component in potential expansion |
||
| real(kind=dp), | intent(in), | dimension(lassld, 0:lassld, 0:lassld) | :: | yrg |
Spherical harmonics (GAUNT2) |
|
| real(kind=dp), | intent(in), | dimension(lassld) | :: | wg |
Integr. weights for Legendre polynomials |
|
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| real(kind=dp), | intent(in) | :: | alat |
Lattice constant in a.u. |
||
| real(kind=dp), | intent(in) | :: | volume0 | |||
| real(kind=dp), | intent(in), | dimension(3,3) | :: | bravais |
Bravais lattice vectors |
|
| real(kind=dp), | intent(in), | dimension(3,3) | :: | recbv |
Reciprocal basis vectors |
|
| real(kind=dp), | intent(in), | dimension(3,naezd+nembd) | :: | rbasis |
Position of atoms in the unit cell in units of bravais vectors |
|
| real(kind=dp), | intent(inout) | :: | rmax |
Ewald summation cutoff parameter for real space summation |
||
| real(kind=dp), | intent(inout) | :: | gmax |
Ewald summation cutoff parameter for reciprocal space summation |
||
| integer, | intent(in) | :: | naezd |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | lmxspd |
(2lpot+1)*2 |
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| integer, | intent(in) | :: | lassld |
4*lmax |
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| integer, | intent(in) | :: | lpotd |
Maximum l component in potential expansion |
||
| integer, | intent(in) | :: | lmpotd |
(lpot+1)**2 |
||
| integer, | intent(in) | :: | nmaxd |
Paremeters for the Ewald summations |
||
| integer, | intent(in) | :: | ishld |
Paremeters for the Ewald summations |
||
| integer, | intent(in) | :: | nembd |
Number of 'embedding' positions |
||
| integer, | intent(in) | :: | wlength |
Word length for direct access files, compiler dependent ifort/others (1/4) |