mod_tmatimp_newsolver Module
- N. H. Long
-
- 644 statements
- Source File
Calculate and write down impurity t-matrix and delta matrix first calculate t-matrix for the host corresponding to imp. cluster
Note
- Adapted to new routines (mainly changed interfaces) to work in KKRcode also added MPI parallelization. Philipp Rüssmann, Juelich, 09.2017
Subroutines
public subroutine tmatimp_newsolver(irm, ksra, lmax, iend, irid, lpot, natyp, ncleb, ipand, irnsd, nfund, ihost, ntotd, nspin, lmpot, ncheb, lmmax0d, korbit, nspotd, ielast, irmind, npan_eq, npan_log, natomimp, r_log, vins, vm2z, ipan, irmin, hostimp, ipanimp, irwsimp, atomimp, irminimp, icleb, ircut, ircutimp, zat, zimp, rmesh, cleb, rimp, rclsimp, eryd, vm2zimp, vinsimp, dtmtrx, lmmaxd)
- Author
- N. H. Long
- License
- Category
- single-site, KKRhost
C a l c u l a t e
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c l u s t e r
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | irm |
Maximum number of radial points |
||
| integer, | intent(in) | :: | ksra | |||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | iend | |||
| integer, | intent(in) | :: | irid | |||
| integer, | intent(in) | :: | lpot |
Maximum l component in potential expansion |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | ncleb |
Number of Clebsch-Gordon coefficients |
||
| integer, | intent(in) | :: | ipand |
Number of panels in non-spherical part |
||
| integer, | intent(in) | :: | irnsd | |||
| integer, | intent(in) | :: | nfund |
Shape functions parameters in non-spherical part |
||
| integer, | intent(in) | :: | ihost | |||
| integer, | intent(in) | :: | ntotd | |||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
| integer, | intent(in) | :: | ncheb |
Number of Chebychev pannels for the new solver |
||
| integer, | intent(in) | :: | lmmax0d |
(LMAX+1)^2 |
||
| integer, | intent(in) | :: | korbit |
Spin-orbit/non-spin-orbit (1/0) added to the Schroedinger or SRA equations. Works with FP. KREL and KORBIT cannot be both non-zero. |
||
| integer, | intent(in) | :: | nspotd |
Number of potentials for storing non-sph. potentials |
||
| integer, | intent(in) | :: | ielast | |||
| integer, | intent(in) | :: | irmind |
IRM-IRNSD |
||
| integer, | intent(in) | :: | npan_eq |
Number of intervals from [R_LOG] to muffin-tin radius Used in conjunction with runopt NEWSOSOL |
||
| integer, | intent(in) | :: | npan_log |
Number of intervals from nucleus to [R_LOG] Used in conjunction with runopt NEWSOSOL |
||
| integer, | intent(in) | :: | natomimp |
Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation |
||
| real(kind=dp), | intent(in) | :: | r_log |
Radius up to which log-rule is used for interval width. Used in conjunction with runopt NEWSOSOL |
||
| real(kind=dp), | intent(inout), | dimension (irmind:irm, lmpot, nspotd*natyp) | :: | vins | ||
| real(kind=dp), | intent(inout), | dimension (irm, nspin*natyp) | :: | vm2z | ||
| integer, | intent(in), | dimension (natyp) | :: | ipan |
Number of panels in non-MT-region |
|
| integer, | intent(in), | dimension (natyp) | :: | irmin |
Max R for spherical treatment |
|
| integer, | intent(in), | dimension (ihost) | :: | hostimp | ||
| integer, | intent(in), | dimension (natomimp) | :: | ipanimp | ||
| integer, | intent(in), | dimension (natomimp) | :: | irwsimp | ||
| integer, | intent(in), | dimension (natomimp) | :: | atomimp | ||
| integer, | intent(in), | dimension (natomimp) | :: | irminimp | ||
| integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
| integer, | intent(in), | dimension (0:ipand, natyp) | :: | ircut |
R points of panel borders |
|
| integer, | intent(in), | dimension (0:ipand, natomimp) | :: | ircutimp | ||
| real(kind=dp), | intent(in), | dimension (natyp) | :: | zat |
Nuclear charge |
|
| real(kind=dp), | intent(in), | dimension (natomimp) | :: | zimp | ||
| real(kind=dp), | intent(in), | dimension (irm, natyp) | :: | rmesh |
Radial mesh ( in units a Bohr) |
|
| real(kind=dp), | intent(in), | dimension (ncleb, 2) | :: | cleb |
GAUNT coefficients (GAUNT) |
|
| real(kind=dp), | intent(in), | dimension (irm, natomimp) | :: | rimp | ||
| real(kind=dp), | intent(in), | dimension (3, natomimp) | :: | rclsimp | ||
| complex(kind=dp), | intent(in) | :: | eryd | |||
| real(kind=dp), | intent(inout), | dimension (irm, nspin*natomimp) | :: | vm2zimp | ||
| real(kind=dp), | intent(inout), | dimension (irmind:irm, lmpot, nspotd*natomimp) | :: | vinsimp | ||
| complex(kind=dp), | intent(inout), | dimension ((korbit+1)*lmmax0d*natomimp, (korbit+1)*lmmax0d*natomimp) | :: | dtmtrx | ||
| integer, | intent(in) | :: | lmmaxd |
(KREL+KORBIT+1)*(LMAX+1)^2 |