mod_madelung2d Module
Calculation of the Madelung potential coefficients for a 2D structure, the coefficients are then stored in an unformatted file, starting first writing the coefficients inside the slab, if a decimation run is performed also the left and right host constants are written.
Uses
-
- mod_datatypes
Subroutines
public subroutine madelung2d(lpot, yrg, wg, naez, alat, vol, bravais, recbv, rbasis, rmax, gmax, nlbasis, nleft, zperleft, tleft, nrbasis, nright, zperight, tright, lmxspd, lassld, lpotd, lmpotd, nmaxd, ishld, nembd1, 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
2 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) | :: | vol | |||
| 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,*) | :: | 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) | :: | nlbasis |
Number of basis layers of left host (repeated units) |
||
| integer, | intent(in) | :: | nleft |
Number of repeated basis for left host to get converged electrostatic potentials |
||
| real(kind=dp), | intent(in), | dimension(3) | :: | zperleft |
Vector to define how to repeat the basis of the left host |
|
| real(kind=dp), | intent(in), | dimension(3,nembd1) | :: | tleft |
Vectors of the basis for the left host |
|
| integer, | intent(in) | :: | nrbasis |
Number of basis layers of right host (repeated units) |
||
| integer, | intent(in) | :: | nright |
Number of repeated basis for right host to get converged electrostatic potentials |
||
| real(kind=dp), | intent(in), | dimension(3) | :: | zperight |
Vector to define how to repeat the basis of the right host |
|
| real(kind=dp), | intent(in), | dimension(3,nembd1) | :: | tright |
Vectors of the basis for the right host |
|
| integer, | intent(in) | :: | lmxspd |
(2lpot+1)*2 |
||
| 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 |
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| integer, | intent(in) | :: | nmaxd |
Paremeters for the Ewald summations |
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| integer, | intent(in) | :: | ishld |
Paremeters for the Ewald summations |
||
| integer, | intent(in) | :: | nembd1 |
Number of 'embedding' positions +1 |
||
| integer, | intent(in) | :: | wlength |
Word length for direct access files, compiler dependent ifort/others (1/4) |