mod_tmatnewsolver Module
Calculation of the t-matrix for the new solver
Functions
public function calculate_left(i1, ie)
H e l p e r
f u n c t i o n
w h i c h
t e l l s
i f
t h e
l e f t
w a v e
f u n c t i o n s
a r e
n e e d e d
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | i1 | |||
| integer, | intent(in) | :: | ie |
Return Value logical
Subroutines
public subroutine tmat_newsolver(ielast, nspin, lmax, zat, socscale, ez, nsra, cleb, icleb, iend, ncheb, npan_tot, rpan_intervall, ipan_intervall, rnew, vinsnew, theta, phi, i1, ipot, lmpot, lly, deltae, idoldau, lopt, wldau, t_dtmatjij_at, ispin)
- License
- Category
- single-site, KKRhost
C a l c u l a t i o n
o f
t h e
t
m a t r i x
f o r
t h e
n e w
s o l v e r
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ielast |
number of energy points in contour |
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| integer, | intent(in) | :: | nspin |
Number of spin directions |
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| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
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| real(kind=dp), | intent(in) | :: | zat |
Nuclear charge for a given atom |
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| real(kind=dp), | intent(in) | :: | socscale |
Spin-orbit scaling for a given atom |
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| complex(kind=dp), | intent(in), | dimension (iemxd) | :: | ez |
list of complex energy points in contour |
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| integer, | intent(in) | :: | nsra |
use scalar-relativistic (nsra=2) or non-relativistic (nsra=1) wavefunctions |
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| real(kind=dp), | intent(in), | dimension (ncleb) | :: | cleb |
values of GAUNT coefficients |
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| integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
index array of nonzero Gaunt coefficients [mapping of (lm1, lm2) to lm3] |
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| integer, | intent(in) | :: | iend |
Number of nonzero gaunt coefficients |
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| integer, | intent(in) | :: | ncheb |
Number of Chebychev pannels for the new solver |
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| integer, | intent(in) | :: | npan_tot |
total number of panels for Chebychev radial mesh |
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| real(kind=dp), | intent(in), | dimension (0:ntotd) | :: | rpan_intervall |
radial meshpoints of panel boundaries |
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| integer, | intent(in), | dimension (0:ntotd) | :: | ipan_intervall |
indices where panels start in radial Chebychev mesh |
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| real(kind=dp), | intent(in), | dimension (nrmaxd) | :: | rnew |
radial mesh points in Chebychev mesh |
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| real(kind=dp), | intent(in), | dimension (nrmaxd, lmpot, nspotd) | :: | vinsnew |
potential interpolated to Chebychev radial mesh |
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| real(kind=dp), | intent(in) | :: | theta |
theta of local spin frame, relative to z-axis |
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| real(kind=dp), | intent(in) | :: | phi |
phi of local spin frame |
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| integer, | intent(in) | :: | i1 |
atom index |
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| integer, | intent(in) | :: | ipot |
potential index (ipot=(iatom-1)*nspin+ispin) |
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| integer, | intent(in) | :: | lmpot |
maximal LM-value of potential expansion: (LPOT+1)**2 |
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| integer, | intent(in) | :: | lly |
LLY /= 0: apply Lloyds formula |
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| complex(kind=dp), | intent(in) | :: | deltae |
Energy difference for numerical derivative |
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| integer, | intent(in) | :: | idoldau |
flag to perform LDA+U |
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| integer, | intent(in) | :: | lopt |
angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF) |
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| real(kind=dp), | intent(in), | dimension (mmaxd, mmaxd, nspind) | :: | wldau |
potential matrix for LDA+U |
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| type(type_dtmatjijdij), | intent(inout) | :: | t_dtmatjij_at |
derived Data type to store -matrix for Jij calculation |
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| integer, | intent(in) | :: | ispin |
spin index, only used for 'NOSOC' test option where external spin loop is used in main1a |
public subroutine allocate_locals_tmat_newsolver(allocmode, irmdnew, lmpot, nspin, vins, aux, ipiv, tmat0, tmatll, alpha0, dtmatll, alphall, dalphall, jlk_index, nsra, lmmaxd, nth, lmax, vnspll, vnspll0, vnspll1, vnspll2, hlk, jlk, hlk2, jlk2, tmatsph, ull, rll, sll, rllleft, sllleft)
W r a p p e r
r o u t i n e
f o r
t h e
a l l o c a t i o n / d e a l l o c a t i o n
o f
t h e
a r r a y s
f o r
t h e
t
m a t r i x
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | allocmode |
allocation mode (1: allocate and initialize, other: deallocate) |
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| integer, | intent(in) | :: | irmdnew |
number of radial points in Chebycheb mesh |
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| integer, | intent(in) | :: | lmpot |
lm-cutoff of potential expansion |
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| integer, | intent(in) | :: | nspin |
number of spin channels |
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| real(kind=dp), | intent(inout), | allocatable | :: | vins(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | aux(:,:) | ||
| integer, | intent(inout), | allocatable | :: | ipiv(:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | tmat0(:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | tmatll(:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | alpha0(:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | dtmatll(:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | alphall(:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | dalphall(:,:) | ||
| integer, | intent(inout), | allocatable | :: | jlk_index(:) | ||
| integer, | intent(in) | :: | nsra |
scalar-relativistic (nsra=2) or non-relativistic (nsra=1) |
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| integer, | intent(in) | :: | lmmaxd |
cutoff of combined (l,m,s) index |
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| integer, | intent(in) | :: | nth |
number of OpenMP threads |
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| integer, | intent(in) | :: | lmax |
lmax cutoff |
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| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :, :) | :: | vnspll | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :) | :: | vnspll0 | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :, :) | :: | vnspll1 | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :) | :: | vnspll2 | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :) | :: | hlk | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :) | :: | jlk | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :) | :: | hlk2 | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :) | :: | jlk2 | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :) | :: | tmatsph | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :, :) | :: | ull | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :, :) | :: | rll | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :, :) | :: | sll | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :, :) | :: | rllleft | ||
| complex(kind=dp), | intent(inout), | allocatable, dimension (:, :, :, :) | :: | sllleft |