GRABNES-code

Please check the Table of Contents on the left for quick acces to a specific module.

Main interactions in grabnes code

grabnes.f90

program grabnes

testing sphinx

Use

grabnes_start (grabnesstart()), grabnes_end (grabnesend()), atoms (atomspos()), cell (cellget()), calc (calcselect()), parallel (paralleldiv())

Call to

cellget(), paralleldiv(), atomspos(), calcselect()

ham.f90

Quick access

Variables

dcc, gpzeeman, gzeeman, h0, h0bottom, h0top, habimag, habreal, ho, hopp, hstr, indexofbigbubblecenter, moirestrain, nspin, pzterm, randomstrain, spin, strfactor, zterm

Routines

cosine_transform_data(), cosine_transform_inverse(), cross(), diago(), diago2(), diagoconj(), diagogbn(), diagoh0fromaabb(), diagohzfromaabb(), diagotbg(), distancedependentc(), fitfunsrivani(), hamhopping(), haminit(), hamonsite(), harmonicapprox(), interlayerbl(), interlayerblaa(), interlayerblab(), interlayerblba(), offdiago(), offdiago2(), offdiagogbn(), offdiagotbg(), r8vec_uniform_01(), randominrange(), timestamp()

Needed modules

  • mio

Variables

  • ham/dcc [real,private/save]
  • ham/gpzeeman [real,private/save]
  • ham/gzeeman [real,private/save]
  • ham/h0 (*) [real,pointer/public/optional/default=>null()]
  • ham/h0bottom (*) [real,pointer/public/optional/default=>null()]
  • ham/h0top (*) [real,pointer/public/optional/default=>null()]
  • ham/habimag (*) [real,pointer/public/optional/default=>null()]
  • ham/habreal (*) [real,pointer/public/optional/default=>null()]
  • ham/ho (*) [real,pointer/public/optional/default=>null()]
  • ham/hopp (*,*) [complex,pointer/public/optional/default=>null()]
  • ham/hstr [real,private/save]
  • ham/indexofbigbubblecenter [integer,private]
  • ham/moirestrain [logical,private/save]
  • ham/nspin [integer,public/save]
  • ham/pzterm [logical,private/save]
  • ham/randomstrain [logical,private/save]
  • ham/spin [integer,private/save]
  • ham/strfactor [real,private/save]
  • ham/zterm [logical,private/save]

Subroutines and functions

subroutine ham/haminit()

Initizalizes the Hamiltonian. It calls the neighbor subroutine and calls the __HamOnSite__ subroutine. The HamHopping routine is called at a higher level, i.e. in the calc.f90 file.

Use

neigh (fastnnnotsquarenotrectangle()), atoms (atomssetfrac(), displacements()), interface (interfacepot2()), cell (ag(), ucell(), abn(), scell()), tbpar (g0(), tbnn()), gauss (gaussheight()), math

Called from

calcselect()

Call to

fastnn(), atomssetcart(), fastnnnotsquarebulksmall(), fastnnnotsquarebulk(), fastnnnotsquaresmall(), fastnnnotsquare(), atomssetfrac(), fastnnnotsquarenotrectangle(), neighlist(), hamonsite(), gaussheight()

subroutine ham/hamonsite()

This routine controls the onsite energy terms of the Hamiltonian. The values are stored in H0 and one must always make sure to update rather than reinitialize this value to avoid losing the additive approach when different onsite energy terms exist in the same Hamiltonian

Use

atoms (phiforeffectivemodel(), interlayerdistances(), displacements()), tbpar (e0_c(), g0(), e0_b(), e0_n(), e0_c1(), e0_c2()), cell (scell(), ag(), abn()), constants (twopi(), pi()), parallel (ndiv(), procid()), gauss (gausspot(), gaussheight()), moireblshift (taux1(), tauy1(), taux2(), tauy2()), interface (interfacepot1()), neigh (neighd())

Called from

calcselect(), haminit()

Call to

atomssetfrac(), atomssetcart(), fitfunsrivani(), diagotbg(), harmonicapprox(), distancedependentc(), diagoh0fromaabb(), diago(), diagohzfromaabb(), randominrange(), gausspot()

subroutine ham/randominrange(rand, rand2, low, high)

Rescale a random value to be inside a given range

Parameters

  • rand [real,in]

  • rand2 [real,out]

  • low [real,in]

  • high [real,in]

Called from

hamonsite()

subroutine ham/fitfunsrivani(p1, p2, p3, dist, cjj)

Obtain the interlayer distance dependent parametrization of the intralayer moire terms in tBG

Parameters

  • p1 [real] :: parabolic function coefficient

  • p2 [real] :: parabolic function coefficient

  • p3 [real] :: parabolic function coefficient

  • dist [real] :: distance separating the two layers

  • cjj [real] :: fitted value

Called from

hamonsite(), hamhopping()

subroutine ham/distancedependentc(cd, c0, bfactor, z, z0)

Obtain a distance dependent reparametrization of the C0 coefficient following the Nat. Comm. expressions.

Parameters

  • cd [real,out]

  • c0 [real,in]

  • bfactor [real,in]

  • z [real,in]

  • z0 [real,in]

Called from

hamonsite(), diagoh0fromaabb(), diagohzfromaabb(), hamhopping()

subroutine ham/diagoh0fromaabb(h0, dx, dy, z, moireprefactor)

Obtain H0 from the HAA and HBB quantities. Useful when one needs a different representation.

Parameters

  • h0 [real,out]

  • dx [real]

  • dy [real]

  • z [real,in]

  • moireprefactor [real,in]

Use

constants, cell (ag()), tbpar (g0())

Called from

hamonsite()

Call to

distancedependentc(), diago()

subroutine ham/diagohzfromaabb(hz, dx, dy, z, moireprefactor)

Obtain Hz from the HAA and HBB quantities. Useful when one needs a different representation.

Parameters

  • hz [real,out]

  • dx [real]

  • dy [real]

  • z [real,in]

  • moireprefactor [real,in]

Use

constants, cell (ag()), tbpar (g0())

Called from

hamonsite()

Call to

distancedependentc(), diago()

subroutine ham/diago(hdjj, dx, dy, cjj, phijj)

Obtain the diagonal terms for the GBN effective model. This works for H0 and Hz.

Parameters

  • hdjj [real,out]

  • dx [real]

  • dy [real]

  • cjj [real,in]

  • phijj [real,in]

Use

constants, cell (ag())

Called from

hamonsite(), diagoh0fromaabb(), diagohzfromaabb()

subroutine ham/diagogbn(hdjj, dx, dy, cjj, phijj, cjj0)

Obtain the diagonal terms for the bilayer GBN model.

Parameters

  • hdjj [real,out]

  • dx [real]

  • dy [real]

  • cjj [real,in]

  • phijj [real,in]

  • cjj0 [real,in]

Use

constants, cell (ag())

subroutine ham/diagoconj(hdjj, dx, dy, cjj, phijj)

Obtain the complex conjugate expression for the diagonal terms of the GBN effective model. Obsolete.

Parameters

  • hdjj [real,out]

  • dx [real]

  • dy [real]

  • cjj [real,in]

  • phijj [real,in]

Use

constants, cell (ag())

subroutine ham/diago2(hdjj, dx, dy, cjj, phijj, cjj0)

Same as the diago routine, but allows to include a Cjj0 term (equal to the average of the three high symmetry stacking configurations that are used for the Harmonic approximation).

Parameters

  • hdjj [real,out]

  • dx [real]

  • dy [real]

  • cjj [real,in]

  • phijj [real,in]

  • cjj0 [real,in]

Use

constants, cell (ag())

subroutine ham/offdiago(hodjj, dx, dy, cjj, phijj)

Obtain the offdiagonal terms for the GBN effective model. This yields the HAB term that can be used to obtain the virtual strain correction to the first nearest neighbor hopping terms.

Parameters

  • hodjj [complex,out]

  • dx [real,in]

  • dy [real,in]

  • cjj [real,in]

  • phijj [real,in]

Use

constants, cell (ag())

Called from

hamhopping()

subroutine ham/offdiago2(hodjj, dx, dy, cjj, phijj)
Parameters

  • hodjj [complex,out]

  • dx [real,in]

  • dy [real,in]

  • cjj [real,in]

  • phijj [real,in]

Use

constants, cell (ag())

Called from

hamhopping()

subroutine ham/offdiagogbn(hodjj, dx, dy, cjj, phijj)
Parameters

  • hodjj [complex,out]

  • dx [real,in]

  • dy [real,in]

  • cjj [real,in]

  • phijj [real,in]

Use

constants, cell (ag())

Called from

hamhopping()

subroutine ham/offdiagotbg(hodjj, dx, dy, cjj, phijj)
Parameters

  • hodjj [complex,out]

  • dx [real,in]

  • dy [real,in]

  • cjj [real,in]

  • phijj [real,in]

Use

constants, cell (ag())

Called from

hamhopping()

subroutine ham/diagotbg(hodjj, dx, dy, cjj, phijj, cjj0)
Parameters

  • hodjj [real,out]

  • dx [real,in]

  • dy [real,in]

  • cjj [real,in]

  • phijj [real,in]

  • cjj0 [real,in]

Use

constants, cell (ag())

Called from

hamonsite()

subroutine ham/harmonicapprox(dx, dy, a, b, c, hjj)
Parameters

  • dx [real,in]

  • dy [real,in]

  • a [real,in]

  • b [real,in]

  • c [real,in]

  • hjj [real,out]

Use

constants

Called from

hamonsite()

subroutine ham/interlayerbl(hbl, dx, dy, tab)
Parameters

  • hbl [complex,out]

  • dx [real,in]

  • dy [real,in]

  • tab [real,in]

Use

constants, cell (ag())

subroutine ham/interlayerblab(hab, dx, dy, tbt, posorneg)
Parameters

  • hab [complex,out]

  • dx [real,in]

  • dy [real,in]

  • tbt [real,in]

  • posorneg [real,in]

Use

constants, cell (ag())

Called from

hamhopping()

subroutine ham/interlayerblba(hba, dx, dy, tbt, posorneg)
Parameters

  • hba [complex,out]

  • dx [real,in]

  • dy [real,in]

  • tbt [real,in]

  • posorneg [real,in]

Use

constants, cell (ag())

Called from

hamhopping()

subroutine ham/interlayerblaa(haa, dx, dy, tbt, posorneg)
Parameters

  • haa [complex,out]

  • dx [real,in]

  • dy [real,in]

  • tbt [real,in]

  • posorneg [real,in]

Use

constants, cell (ag())

Called from

hamhopping()

subroutine ham/hamhopping()
Use

neigh (nneigh(), neighd(), nlist(), neighcell(), nradii()), atoms (species(), dintlay(), rat(), frac(), atomssetcart(), atomssetfrac(), inode1(), inode2()), tbpar (gintlay(), gn(), tbnn(), g0()), magf (magfield(), bmag(), haldanephase()), constants (pi(), fluxq(), cmplx_i(), twopi(), ub()), cell (ag(), abn()), gauss (gausspotdefinedpositions()), moireblshift (taux1(), tauy1(), taux2(), tauy2()), math, name (prefix(), sysname())

Called from

calcselect()

Call to

atomssetfrac(), atomssetcart(), distancedependentc(), offdiago(), offdiago2(), fitfunsrivani(), offdiagotbg(), offdiagogbn(), interlayerblaa(), interlayerblab(), interlayerblba(), cross(), gausspotdefinedpositions()

subroutine ham/cosine_transform_data(n, d, c)
Options

n [integer,optional/default=len(d)]

Parameters

  • d (n) [real]

  • c (n) [real]

Call to

cross()

subroutine ham/cosine_transform_inverse(n, c, d)
Options

n [integer,optional/default=len(c)]

Parameters

  • c (n) [real]

  • d (n) [real]

Call to

cross()

subroutine ham/r8vec_uniform_01(n, seed, r)
Options

n [integer,optional/default=len(r)]

Parameters

  • seed [integer]

  • r (n) [real]

Call to

cross()

subroutine ham/timestamp()
Call to

cross()

function ham/cross(a, b)
Parameters

  • a (3) [real,in]

  • b (3) [real,in]

Return

axb (3) [real]

Called from

hamhopping(), cosine_transform_data(), cosine_transform_inverse(), r8vec_uniform_01(), timestamp()

atoms.f90

Quick access

Variables

dintlay, displacements, frac, in1, in2, indxdiv, indxnode, inode1, inode2, interlayerdistances, layerindex, nat, natbn, natc, natc1, natc2, natc3, nel, phiforeffectivemodel, procat, rat, ratbn, ratc, ratc1, ratc2, ratc3, ratinit, rattemp, secat, species, speciestemp

Routines

atomsconstruct(), atomsconstructasymm(), atomsconstructbasedonfastnn(), atomsorder(), atomspart(), atomspos(), atomsribbons(), atomsrotate(), atomssetcart(), atomssetcarttemp(), atomssetfrac(), atomssetfractemp(), atomssort(), gcd()

Needed modules

  • mio

  • math

Variables

  • atoms/dintlay [real,public]
  • atoms/displacements (*,*) [real,pointer/public]
  • atoms/frac [logical,save/public/optional/default=.true.]
  • atoms/in1 [integer,save/public]
  • atoms/in2 [integer,save/public]
  • atoms/indxdiv (*) [integer,pointer/public]
  • atoms/indxnode (*) [integer,pointer/public]
  • atoms/inode1 [integer,save/public]
  • atoms/inode2 [integer,save/public]
  • atoms/interlayerdistances (*) [real,pointer/public]
  • atoms/layerindex (*) [integer,pointer/public]
  • atoms/nat [integer,save/public]
  • atoms/natbn [integer,save/public]
  • atoms/natc [integer,save/public]
  • atoms/natc1 [integer,save/public]
  • atoms/natc2 [integer,save/public]
  • atoms/natc3 [integer,save/public]
  • atoms/nel [real,public]
  • atoms/phiforeffectivemodel [real,public]
  • atoms/procat (*) [integer,pointer/public]
  • atoms/rat (*,*) [real,pointer/public]
  • atoms/ratbn (*,*) [real,pointer/public]
  • atoms/ratc (*,*) [real,pointer/public]
  • atoms/ratc1 (*,*) [real,pointer/public]
  • atoms/ratc2 (*,*) [real,pointer/public]
  • atoms/ratc3 (*,*) [real,pointer/public]
  • atoms/ratinit (*,*) [real,pointer/public]
  • atoms/rattemp (*,*) [real,pointer/public]
  • atoms/secat (*) [integer,pointer/public]
  • atoms/species (*) [integer,pointer/public]
  • atoms/speciestemp (*) [integer,pointer/public]

Subroutines and functions

subroutine atoms/atomsrotate(angle)
Parameters

angle [real,in]

Use

constants (pi())

subroutine atoms/atomspos()
Use

math, parallel (ndiv(), nth(), procid()), cell (scell(), scell2(), ag(), ucell(), rcell(), volume(), area(), abn()), constants (pi(), twopi()), hybrid (hybridgen()), name (prefix())

Called from

grabnes

Call to

atomsconstruct(), atomsconstructasymm(), atomssetcart(), atomssetfrac(), atomsribbons(), atomssetfractemp(), atomsorder(), hybridgen()

subroutine atoms/atomsconstruct(x, mm, angle, label, d, yshift)
Parameters

  • x (,) [real,out,pointer]

  • mm (2) [integer,in]

  • angle [real,in]

  • label [character,in]

  • d [real,in]

  • yshift [real,in]

Use

constants (pi())

Called from

atomspos()

Call to

gcd()

subroutine atoms/atomsconstructbasedonfastnn(x, mm, angle, label, d, yshift, natoms)
Parameters

  • x (,) [real,out,pointer]

  • mm (2) [integer,in]

  • angle [real,in]

  • label [character,in]

  • d [real,in]

  • yshift [real,in]

  • natoms [integer]

Use

math, constants (pi())

Call to

gcd()

subroutine atoms/atomsconstructasymm(x, mm, mm2, angle, label, d, yshift)
Parameters

  • x (,) [real,out,pointer]

  • mm (2) [integer,in]

  • mm2 (2) [integer,in] :: I think this takes care of y direction (second column) of m matrix

  • angle [real,in]

  • label [character,in]

  • d [real,in]

  • yshift [real,in]

Use

constants (pi())

Called from

atomspos()

Call to

gcd()

subroutine atoms/atomsribbons(type_bn, nc, nbn, n, x, sp)
Parameters

  • type_bn [character,in]

  • nc [integer,in]

  • nbn [integer,in]

  • n [integer,in]

  • x (3,n) [real,out]

  • sp (n) [integer,out]

Called from

atomspos()

subroutine atoms/atomssetcart()
Use

cell (ucell())

Called from

atomspos(), calcselect(), calckubo(), calctunn(), diagspectralweightweikuinequivalentold(), diagspectralweightweikuinequivalent(), diagspectralweightweikuinequivalentlee(), diagspectralweightweikuinequivalentnishi(), gausspot(), gausspotdefinedpositions(), gaussheight(), haminit(), hamonsite(), hamhopping(), interfacepot2(), neighlist(), neighlistold(), fastnnnotsquarenotrectangle()

subroutine atoms/atomssetfrac()
Use

cell (ucell())

Called from

atomspos(), calckubo(), diagspectralweightweiku(), haminit(), hamonsite(), hamhopping()

subroutine atoms/atomssetcarttemp()
Use

cell (ucell())

subroutine atoms/atomssetfractemp()
Use

cell (ucell())

Called from

atomspos()

subroutine atoms/atomsorder()
Use

parallel (xdiv(), ydiv(), procid(), ndiv(), nth(), xsubdiv(), ysubdiv()), cell (ucell())

Called from

atomspos()

Call to

atomssort()

subroutine atoms/atomssort(array1, array2, array3, array4)
Parameters

  • array1 (*) [integer,inout]

  • array2 (*) [integer,inout]

  • array3 (,) [real,inout]

  • array4 (*) [integer,inout]

Called from

atomsorder()

subroutine atoms/atomspart(array1, array2, array3, array4, mrk)
Parameters

  • array1 (*) [integer,inout]

  • array2 (*) [integer,inout]

  • array3 (,) [real,inout]

  • array4 (*) [integer,inout]

  • mrk [integer,out]

function atoms/gcd(i1, i2)
Parameters

  • i1 [integer,in]

  • i2 [integer,in]

Return

gcd [integer]

Called from

atomsconstruct(), atomsconstructbasedonfastnn(), atomsconstructasymm()

calc.f90

Quick access

Routines

calcdiag(), calckubo(), calcselect(), calctunn()

Needed modules

  • mio

Variables

Subroutines and functions

subroutine calc/calcselect()
Use

ham (haminit(), hamhopping(), hamonsite(), hopp()), tbpar (tbinit()), magf (magfinit(), mbi(), mbf(), magfvalue(), mstep(), haldphaseinit(), mphii(), mphif(), haldphasevalue(), mphistep(), magfield(), bmag()), moireblshift (msi(), msf(), msstep(), moireblshiftinit(), moireblshiftvalue()), atoms (nat(), rat(), frac(), atomssetcart()), neigh (nneigh(), neighcell(), nlist(), maxneigh()), constants, cell (ucell()), math

Called from

grabnes

Call to

tbinit(), haminit(), hamonsite(), magfinit(), magfvalue(), hamhopping(), calckubo(), calcdiag(), haldphaseinit(), haldphasevalue(), atomssetcart(), calctunn()

subroutine calc/calckubo()
Use

atoms (atomssetfrac(), atomssetcart(), species()), kuboarrays, kubo (kuboinitwf(), kuboinitwfpdos(), kubodos(), kubotevol(), kuboinitwflayerdos()), kubosubs (kubointerval(), kubocn()), neigh (rcvlist(), sndsz()), ham (h0(), hopp()), cell (scell(), ag()), tbpar (g0()), name (prefix(), sysname())

Called from

calcselect()

Call to

atomssetcart(), kuboinitwflayerdos(), kubodos(), kuboinitwfpdos(), atomssetfrac(), kuboinitwf(), kubointerval(), kubocn(), kubotevol()

subroutine calc/calctunn()
Use

constants (cmplx_i()), atoms (nat(), species(), layerindex(), rat()), neigh (nneigh(), nlist(), neighd()), cell (ag(), rcell()), tbpar (g0()), ham (hopp()), math, name (prefix())

Called from

calcselect()

Call to

atomssetcart()

subroutine calc/calcdiag()
Use

diag (diaginit(), diagdos(), diagpdos(), diagbands(), diag3dbands(), diagbandsg(), diagbandsaroundk(), diagspectralfunction(), diagspectralfunctionkgrid(), diagspectralfunctionkgridinequivalent(), diagspectralfunctionkgridinequivalentenergycut(), diagbandsrashba()), atoms (nat()), ham (nspin()), scf (scfgetcharge())

Called from

calcselect()

Call to

diaginit(), scfgetcharge(), diagpdos(), diagdos(), diagbandsg(), diagbandsaroundk(), diagbandsrashba(), diagbands(), diag3dbands(), diagspectralfunctionkgridinequivalent(), diagspectralfunctionkgridinequivalentenergycut()

cell.f90

Quick access

Variables

abn, ag, area, rcell, scell, scell2, ucell, volume

Routines

cellget()

Needed modules

  • mio

Variables

  • cell/abn [real,save/public]
  • cell/ag [real,save/public]
  • cell/area [real,save/public]
  • cell/rcell (3,3) [real,save/public]
  • cell/scell [integer,save/public]
  • cell/scell2 [integer,save/public]
  • cell/ucell (3,3) [real,save/public]
  • cell/volume [real,save/public]

Subroutines and functions

subroutine cell/cellget()
Use

math, constants (twopi(), pi()), name (prefix())

Called from

grabnes

constants.f90

Quick access

Variables

cmplx_0, cmplx_1, cmplx_i, fluxq, hbar, hplanck, pi, qe, twopi, ub

Needed modules

  • mio

Variables

  • constants/cmplx_0 [complex,public/parameter/optional/default=(0.0_dp,0.0_dp)]
  • constants/cmplx_1 [complex,public/parameter/optional/default=(1.0_dp,0.0_dp)]
  • constants/cmplx_i [complex,public/parameter/optional/default=(0.0_dp,1.0_dp)]
  • constants/fluxq [real,public/parameter/optional/default=hplanck/qe]
  • constants/hbar [real,public/parameter/optional/default=hplanck/twopi]
  • constants/hplanck [real,public/parameter/optional/default=6.62606896d-34]
  • constants/pi [real,public/parameter/optional/default=3.14159265358979323846264338327950288419716939937510582097494459230781640_dp]
  • constants/qe [real,public/parameter/optional/default=1.602176565d-19]
  • constants/twopi [real,public/parameter/optional/default=2.0_dp*pi]
  • constants/ub [real,public/parameter/optional/default=5.7883818066d-5]

diag.f90

Quick access

Variables

efermi, emax, emin

Routines

convolve(), diag3dbands(), diagbands(), diagbandsaroundk(), diagbandsg(), diagbandsrashba(), diagdos(), diagham(), diaghamarpack(), diaghampdos(), diaghamrashba(), diaghamwf(), diaginit(), diagpdos(), diagspectralfunction(), diagspectralfunctionkgrid(), diagspectralfunctionkgridinequivalent(), diagspectralfunctionkgridinequivalentenergycut(), diagspectralfunctionkgridinequivalentenergycutnickdale(), diagspectralweightnishi(), diagspectralweightweiku(), diagspectralweightweikuinequivalent(), diagspectralweightweikuinequivalentlee(), diagspectralweightweikuinequivalentnishi(), diagspectralweightweikuinequivalentold(), matinv3()

Needed modules

  • mio

Variables

  • diag/dwork (*) [real,private/pointer/optional/default=>null()]
  • diag/efermi [real,private/save/optional/default=0.0_dp]
  • diag/emax [real,private/save/optional/default=20.0_dp]
  • diag/emin [real,private/save/optional/default=-50.0_dp]
  • diag/lwork [integer,private]
  • diag/zwork (*) [complex,private/pointer/optional/default=>null()]

Subroutines and functions

subroutine diag/diaginit(n)
Parameters

n [integer,in]

Called from

calcdiag()

subroutine diag/diagdos()
Use

cell (rcell(), ucell()), atoms (nel(), nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (twopi()), math

Called from

calcdiag()

Call to

diagham()

subroutine diag/diagpdos()
Use

cell (rcell(), ucell()), atoms (nel(), nat(), layerindex()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (twopi()), math

Called from

calcdiag()

Call to

diaghampdos()

subroutine diag/diag3dbands()
Use

cell (rcell(), ucell()), atoms (nel(), nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (twopi()), math

Called from

calcdiag()

Call to

diagham()

subroutine diag/diagbands()
Use

cell (rcell(), ucell(), ag()), atoms (nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Called from

calcdiag()

Call to

diaghamwf(), diagham()

subroutine diag/diagbandsrashba()
Use

cell (rcell(), ucell(), ag()), atoms (nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Called from

calcdiag()

Call to

diaghamrashba()

subroutine diag/diagbandsaroundk()
Use

cell (rcell(), ucell(), ag()), atoms (nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Called from

calcdiag()

Call to

diagham()

subroutine diag/diagbandsg()
Use

cell (rcell(), ucell(), ag()), atoms (nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Called from

calcdiag()

Call to

diagham()

subroutine diag/diagspectralfunction()
Use

cell (rcell(), ucell()), atoms (nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi())

Call to

diagspectralweightweiku(), convolve()

subroutine diag/diagspectralfunctionkgrid()
Use

cell (rcell(), ucell()), atoms (nat()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Call to

diagspectralweightweiku(), convolve()

subroutine diag/diagspectralfunctionkgridinequivalent()
Use

cell (rcell(), ucell()), atoms (nat(), frac(), layerindex()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Called from

calcdiag()

Call to

diagspectralweightweikuinequivalentold(), diagspectralweightweikuinequivalent(), diagspectralweightweikuinequivalentlee(), diagspectralweightweikuinequivalentnishi(), convolve()

subroutine diag/diagspectralfunctionkgridinequivalentenergycut()
Use

cell (rcell(), ucell()), atoms (nat(), frac(), layerindex()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Called from

calcdiag()

Call to

diagspectralweightweikuinequivalentold(), diagspectralweightweikuinequivalent(), diagspectralweightweikuinequivalentnishi(), convolve()

subroutine diag/diagspectralfunctionkgridinequivalentenergycutnickdale()
Use

cell (rcell(), ucell()), atoms (nat(), frac(), layerindex()), ham (h0(), hopp(), nspin()), neigh (nlist(), nneigh(), neighcell(), maxneigh()), name (prefix()), tbpar (g0()), constants (pi(), twopi()), math

Call to

diagspectralweightweikuinequivalentold(), diagspectralweightweikuinequivalent(), diagspectralweightweikuinequivalentnishi(), convolve()

subroutine diag/diagham(n, ns, is, hloc, eloc, kloc, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • hloc (n,n) [complex,out]

  • eloc (n) [real,out]

  • kloc (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species()), tbpar (u())

Called from

diagdos(), diag3dbands(), diagbands(), diagbandsaroundk(), diagbandsg()

subroutine diag/diaghamwf(n, ns, is, hloc, eloc, kloc, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • hloc (n,n) [complex,out]

  • eloc (n) [real,out]

  • kloc (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species()), tbpar (u())

Called from

diagbands()

subroutine diag/diaghampdos(n, ns, is, hloc, eloc, kloc, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • hloc (n,n) [complex,out]

  • eloc (n) [real,out]

  • kloc (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species()), tbpar (u())

Called from

diagpdos()

subroutine diag/diaghamrashba(n, ns, is, hloc, eloc, kloc, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • hloc (2 * n,2 * n) [complex,out] :: double the output Hamiltonian size to account for spin

  • eloc (2 * n) [real,out] :: same for eigenergies

  • kloc (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in] :: Repeat initial H0 a second time

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species(), layerindex()), tbpar (u()), neigh (neighd())

Called from

diagbandsrashba()

subroutine diag/diaghamarpack(n, ns, is, hloc, eloc, kloc, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • hloc (n,n) [complex,out]

  • eloc (n) [real,out]

  • kloc (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species()), tbpar (u())

subroutine diag/diagspectralweightnishi(n, ns, is, pkc, e, k, kg, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • pkc (n) [complex,out]

  • e (n) [real,out]

  • k (3) [real,in]

  • kg (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species(), rat(), atomssetcart(), atomssetfrac(), frac()), tbpar (u()), neigh (maxneigh())

subroutine diag/diagspectralweightweiku(n, ns, is, pkcloc, e, k, kg, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)] :: NOT the sum over eigenvectors. Pick one eigenvector and then sum over its coefficients. Each coefficient corresponds to one orbital in Wannier (or TB) basis.

Parameters

  • ns [integer,in]

  • is [integer,in]

  • pkcloc (n,2) [complex,out]

  • e (n) [real,out]

  • k (3) [real,in]

  • kg (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species(), rat(), atomssetcart(), atomssetfrac(), frac()), tbpar (u()), neigh (maxneigh())

Called from

diagspectralfunction(), diagspectralfunctionkgrid()

Call to

atomssetfrac()

subroutine diag/diagspectralweightweikuinequivalentold(n, ns, is, pkcloca, pkclocb, eloc, kptsloc, kg, cell, gcell, h0, maxn, hopp, nlist, nneigh, neighcell, topbottomratio)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • pkcloca (n,3) [complex,out]

  • pkclocb (n,3) [complex,out]

  • eloc (n) [real,out]

  • kptsloc (3) [real,in]

  • kg (3) [real,in]

  • cell (3,3) [real,in]

  • gcell (3,3) [real] :: Lattice vectors of PC (either top or bottom layer)

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

  • topbottomratio [real]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species(), rat(), atomssetcart(), atomssetfrac(), frac(), layerindex()), tbpar (u()), neigh (maxneigh())

Called from

diagspectralfunctionkgridinequivalent(), diagspectralfunctionkgridinequivalentenergycut(), diagspectralfunctionkgridinequivalentenergycutnickdale()

Call to

atomssetcart()

subroutine diag/diagspectralweightweikuinequivalent(n, ns, is, pkcloca, pkclocb, eloc, kptsloc, kg, cell, gcell, h0, maxn, hopp, nlist, nneigh, neighcell, topbottomratio)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • pkcloca (n,3) [complex,out]

  • pkclocb (n,3) [complex,out]

  • eloc (n) [real,out]

  • kptsloc (3) [real,in]

  • kg (3) [real,in]

  • cell (3,3) [real,in]

  • gcell (3,3) [real] :: Lattice vectors of PC (either top or bottom layer)

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

  • topbottomratio [real]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species(), rat(), atomssetcart(), atomssetfrac(), frac(), layerindex()), tbpar (u()), neigh (maxneigh())

Called from

diagspectralfunctionkgridinequivalent(), diagspectralfunctionkgridinequivalentenergycut(), diagspectralfunctionkgridinequivalentenergycutnickdale()

Call to

atomssetcart()

subroutine diag/diagspectralweightweikuinequivalentlee(n, ns, is, pkcloc1, pkcloc2, eloc, kptsloc, kg, cell, gcell, h0, maxn, hopp, nlist, nneigh, neighcell, topbottomratio)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • ns [integer,in]

  • is [integer,in]

  • pkcloc1 (n,3) [complex,out]

  • pkcloc2 (n,3) [complex,out]

  • eloc (n) [real,out]

  • kptsloc (3) [real,in]

  • kg (3) [real,in]

  • cell (3,3) [real,in] :: Lattice vectors of PC (either top or bottom layer)

  • gcell (3,3) [real]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

  • topbottomratio [real]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species(), rat(), atomssetcart(), atomssetfrac(), frac(), layerindex()), tbpar (u()), neigh (maxneigh()), math

Called from

diagspectralfunctionkgridinequivalent()

Call to

atomssetcart()

subroutine diag/diagspectralweightweikuinequivalentnishi(n, ns, is, pkcloc, eloc1, eloc2, kptsloc, kg, cell, gcell1, gcell2, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)] :: NOT the sum over eigenvectors. Pick one eigenvector and then sum over its coefficients. Each coefficient corresponds to one orbital in Wannier (or TB) basis.

Parameters

  • ns [integer,in]

  • is [integer,in]

  • pkcloc (n,2) [complex,out]

  • eloc1 (n) [real,out]

  • eloc2 (n) [real,out]

  • kptsloc (3) [real,in]

  • kg (3) [real,in]

  • cell (3,3) [real,in]

  • gcell1 (3,3) [real]

  • gcell2 (3,3) [real]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i()), interface (edgehopp(), nedgen(), edgeh(), nq(), edgeindx(), nei(), nedgecell()), scf (charge(), zch()), atoms (species(), rat(), atomssetcart(), atomssetfrac(), frac(), layerindex()), tbpar (u()), neigh (maxneigh())

Called from

diagspectralfunctionkgridinequivalent(), diagspectralfunctionkgridinequivalentenergycut(), diagspectralfunctionkgridinequivalentenergycutnickdale()

Call to

atomssetcart()

function diag/convolve(x, h, epts)
Parameters

  • x (epts) [real]

  • h (epts) [real]

Options

epts [integer,optional/default=len(x)]

Return

convolve (*) [real,allocatable]

Called from

diagspectralfunction(), diagspectralfunctionkgrid(), diagspectralfunctionkgridinequivalent(), diagspectralfunctionkgridinequivalentenergycut(), diagspectralfunctionkgridinequivalentenergycutnickdale(), convolve()

Call to

convolve()

function diag/matinv3(a)
Parameters

a (3,3) [real,in]

Return

b (3,3) [real]

gauss.f90

Quick access

Routines

gaussheight(), gausspot(), gausspotdefinedpositions()

Needed modules

  • mio

Variables

Subroutines and functions

subroutine gauss/gausspot(h)
Parameters

h (-(inode1)+1) [real,inout]

Use

atoms (atomssetcart(), frac()), cell (ucell()), parallel (ndiv(), procid())

Called from

hamonsite()

Call to

atomssetcart()

subroutine gauss/gausspotdefinedpositions(h)
Parameters

h (-(inode1)+1) [real,inout]

Use

atoms (atomssetcart(), frac()), cell (ucell()), parallel (ndiv(), procid())

Called from

hamhopping()

Call to

atomssetcart()

subroutine gauss/gaussheight()
Use

neigh (neighd(), nlist(), nneigh()), atoms (atomssetcart(), frac()), cell (ucell()), parallel (ndiv(), procid())

Called from

haminit()

Call to

atomssetcart()

hybrid.f90

Quick access

Routines

hybridgen()

Needed modules

  • mio

Variables

Subroutines and functions

subroutine hybrid/hybridgen(nat, rat, species, in1, in2)
Parameters

  • nat [integer,in,]

  • rat (3,nat) [real,in]

  • species (nat) [integer,inout]

  • in1 [integer,in]

  • in2 [integer,in]

Use

cell (ucell(), ag(), area()), constants (pi())

Called from

atomspos()

interface.f90

Quick access

Variables

ampb, ampeh, ampn, dampeh, edgeh, edgehopp, edgeindx, lambda, maxedgeneigh, ncellint, nedgecell, nedgen, nei, nq, rmaxint

Routines

interfacepot1(), interfacepot2()

Needed modules

  • mio

Variables

  • interface/ampb (4) [real,private/save]
  • interface/ampeh [real,private/save]
  • interface/ampn (4) [real,private/save]
  • interface/dampeh [real,private/save]
  • interface/edgeh (*,*) [real,pointer/public]
  • interface/edgehopp [logical,save/public]
  • interface/edgeindx (*) [integer,pointer/public]
  • interface/lambda (2,4) [real,private/save]
  • interface/maxedgeneigh [integer,private/parameter/optional/default=30]
  • interface/ncellint (2) [integer,private/save]
  • interface/nedgecell (*,*,*) [integer,pointer/public]
  • interface/nedgen (*) [integer,pointer/public]
  • interface/nei (*,*) [integer,pointer/public]
  • interface/nq [integer,save/public]
  • interface/rmaxint [real,private/save]

Subroutines and functions

subroutine interface/interfacepot1()
Use

cell (ucell()), tbpar (g0())

subroutine interface/interfacepot2(h, nneigh, nlist, neighcell, neighd, species, nradii)
Parameters
Use

atoms (inode1(), inode2(), in1(), in2(), nat(), rat(), frac(), atomssetcart()), neigh (maxneigh()), cell (ucell(), ag()), constants (pi()), math

Call to

atomssetcart()

kubo.f90

Quick access

Routines

kubodos(), kuboinitwf(), kuboinitwflayerdos(), kuboinitwfpdos(), kubotevol()

Needed modules

Variables

Subroutines and functions

subroutine kubo/kuboinitwf(psi)
Parameters

psi (-(inode1)+1) [complex,out]

Use

constants (twopi(), cmplx_i(), cmplx_0(), cmplx_1()), parallel (ndiv(), procid())

Called from

calckubo()

subroutine kubo/kuboinitwfpdos(psi, pdosatomnumber)
Parameters

  • psi (-(inode1)+1) [complex,out]

  • pdosatomnumber [integer]

Use

constants (twopi(), cmplx_i(), cmplx_0(), cmplx_1()), parallel (ndiv(), procid())

Called from

calckubo()

subroutine kubo/kuboinitwflayerdos(psi, layernumber, numberoflayers, numberofatomsinlayer)
Parameters

  • psi (-(inode1)+1) [complex,out]

  • layernumber [integer]

  • numberoflayers [integer]

  • numberofatomsinlayer [integer]

Use

constants (twopi(), cmplx_i(), cmplx_0(), cmplx_1()), parallel (ndiv(), procid()), atoms (layerindex())

Called from

calckubo()

subroutine kubo/kubodos(psi, psin, psinm1, a, b, h, h0, hopp, nlist, nrecurs, eps, nen, emin, emax)
Parameters

  • psi (-(inode1)+1) [complex,out]

  • psin (-(inode1)+1) [complex,out]

  • psinm1 (-(inode1)+1) [complex,out]

  • a (nrecurs) [real,out]

  • b (nrecurs) [real,out]

  • h (-(inode1)+1) [complex,out]

  • h0 (-(inode1)+1) [real,in]

  • hopp (*,-(inode1)+1) [complex,in] ::

  • nlist (,-(inode1)+1) [integer,in]

  • nrecurs [integer,in]

  • eps [real,in]

  • nen [integer,in]

  • emin [real]

  • emax [real]

Use

name (prefix()), kubosubs (kuborecursion(), kubofrac(), kubofermi())

Called from

calckubo()

Call to

kuborecursion(), kubofrac()

subroutine kubo/kubotevol(psi, zupsi, psin, psinm1, xpnpsi, xpnpsim1, c, dt, nt, az, bz, h, h0, hopp, nlist, neighd, ac, bc, nen, emin, emax, eps, nrecurs, npol, nwr)
Parameters

  • psi (-(inode1)+1) [complex,inout]

  • zupsi (-(inode1)+1) [complex,inout]

  • psin (-(inode1)+1) [complex,inout]

  • psinm1 (-(inode1)+1) [complex,inout]

  • xpnpsi (-(inode1)+1) [complex,inout]

  • xpnpsim1 (-(inode1)+1) [complex,inout]

  • c (npol) [complex,in]

  • dt [real,in]

  • nt [integer,in]

  • az (nrecurs) [real,inout]

  • bz (nrecurs) [real,inout]

  • h (-(inode1)+1) [complex,out]

  • h0 (-(inode1)+1) [real,in]

  • hopp (*,-(inode1)+1) [complex,in] ::

  • nlist (,-(inode1)+1) [integer,in]

  • neighd (,,-(inode1)+1) [real,in]

  • ac [real,in]

  • bc [real,in]

  • nen [integer,in]

  • emin [real,in]

  • emax [real,in]

  • eps [real,in]

  • nwr [integer,in]

Options

  • nrecurs [integer,in,optional/default=len(az)]

  • npol [integer,in,optional/default=len(c)]

Use

constants (cmplx_0()), name (prefix()), kubosubs (kuborecursion(), kubofrac(), kuboevol())

Called from

calckubo()

Call to

kuboevol(), kuborecursion(), kubofrac()

kuboarrays.f90

Quick access

Variables

a, b, c, h, psi, psin, psinm1, tempd, tempz, xpnpsi, xpnpsim1, zupsi

Needed modules

  • mio

Variables

  • kuboarrays/a (*) [real,pointer/public/optional/default=>null()]
  • kuboarrays/b (*) [real,pointer/public/optional/default=>null()]
  • kuboarrays/c (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/h (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/psi (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/psin (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/psinm1 (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/tempd (*) [real,pointer/public/optional/default=>null()]
  • kuboarrays/tempz (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/xpnpsi (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/xpnpsim1 (*) [complex,pointer/public/optional/default=>null()]
  • kuboarrays/zupsi (*) [complex,pointer/public/optional/default=>null()]

kubosubs.f90

Quick access

Routines

kubocn(), kuboevol(), kubofermi(), kubofrac(), kubointerval(), kuborecursion(), kuboupdate_d(), kuboupdate_z(), tql2()

Needed modules

Variables

Subroutines and functions

subroutine kubosubs/kuborecursion(psi, psin, psinm1, nrecurs, a, b, h, h0, hopp, nlist, wr[, name])
Parameters

  • psi (-(inode1)+1) [complex,inout]

  • psin (-(inode1)+1) [complex,inout]

  • psinm1 (-(inode1)+1) [complex,inout]

  • nrecurs [integer,in]

  • a (nrecurs) [real,out]

  • b (nrecurs) [real,out]

  • h (-(inode1)+1) [complex,out]

  • h0 (-(inode1)+1) [real,in]

  • hopp (*,-(inode1)+1) [complex,in] ::

  • nlist (,-(inode1)+1) [integer,in]

  • wr [logical,in]

  • name [character,in,]

Use

kuboarrays (tempz()), constants (cmplx_0()), neigh (maxneigh(), nneigh())

Called from

kubodos(), kubotevol()

subroutine kubosubs/kubofrac(a, b, nrecurs, norm, eps, nen, emin, emax, name, name2)
Parameters

  • a (nrecurs) [real,in]

  • b (nrecurs) [real,in]

  • norm [real,in]

  • eps [real,in]

  • nen [integer,in]

  • emin [real,in]

  • emax [real,in]

  • name [character,in]

  • name2 [character,in]

Options

nrecurs [integer,in,optional/default=len(a)]

Use

constants (cmplx_i(), cmplx_1(), pi())

Called from

kubodos(), kubotevol()

subroutine kubosubs/kubointerval(nrecurs, a, b, ac, bc)
Options

nrecurs [integer,in,optional/default=len(a)]

Parameters

  • a (nrecurs) [real,in]

  • b (nrecurs) [real,in]

  • ac [real,out]

  • bc [real,out]

Called from

calckubo()

subroutine kubosubs/kubocn(dt, ac, bc, npol, c)
Parameters

  • dt [real,in]

  • ac [real,in]

  • bc [real,in]

  • npol [integer,in]

  • c (npol) [complex,out]

Use

constants (cmplx_i(), cmplx_0()), name (prefix())

Called from

calckubo()

Call to

tql2()

subroutine kubosubs/kuboevol(psi, zupsi, psin, psinm1, xpnpsi, xpnpsim1, c, h0, hopp, nlist, neighd, ac, bc, npol, prnt)
Parameters

  • psi (-(inode1)+1) [complex,inout]

  • zupsi (-(inode1)+1) [complex,inout]

  • psin (-(inode1)+1) [complex,inout]

  • psinm1 (-(inode1)+1) [complex,inout]

  • xpnpsi (-(inode1)+1) [complex,inout]

  • xpnpsim1 (-(inode1)+1) [complex,inout]

  • c (npol) [complex,in]

  • h0 (-(inode1)+1) [real,in]

  • hopp (*,-(inode1)+1) [complex,in] ::

  • nlist (,-(inode1)+1) [integer,in]

  • neighd (,,-(inode1)+1) [real,in]

  • ac [real,in]

  • bc [real,in]

  • prnt [logical,in]

Options

npol [integer,in,optional/default=len(c)]

Use

constants (cmplx_0()), kuboarrays (tempz()), neigh (maxneigh(), nneigh())

Called from

kubotevol()

subroutine kubosubs/kuboupdate_d(array, temp)
Parameters

  • array (-(inode1)+1) [real,inout]

  • temp (*) [real,out]

Use

neigh (rcvindx(), sndlist(), sndindx(), sndsz(), nodesndrcv())

subroutine kubosubs/kuboupdate_z(array, temp)
Parameters

  • array (-(inode1)+1) [complex,inout]

  • temp (*) [complex,out]

Use

neigh (rcvindx(), sndlist(), sndindx(), sndsz(), nodesndrcv())

subroutine kubosubs/kubofermi(npts)
Parameters

npts [integer,in]

Use

atoms (nel(), nat()), math

subroutine kubosubs/tql2(nm, n, d, e, z, ier)

QL METHOD TO DETERMINE THE EIGENVALUES AND EIGENVECTORS OF:

  1. A SYMMETRIC TRIDIAGONAL MATRIX.

  2. A FULL SYMMETRIC MATRIX AFTER A PREVIOUS CALL TO TRED2.

CALLING MODE:

CALL TQL2(NM,N,D,E,Z,IER)

INPUTSS: NM (I4) 1ST DIMENSION OF MATRICES A AND Z IN CALLING PROGRAM N (I4) SIZE OF Z D (R*8) MAIN DIAGONAL (N) OF THE TRIDIAGONAL MATRIX E (R*8) SUB-DIAGONAL (N) OF THE TRIDIAGONAL MATRIX Z (R*8) TABLE (NM,N) STORING THE UNITY MATRIX IF THE TRIDIAGONAL

MATRIX IS DEFINED BY D AND E, CASE #1. FOR CASE #2, IT CONTAINS THE ELEMENTS OF THE TRANSFORMATION MATRIX AFTER A CALL TO TRED2.

OUTPUTS: D (R*8) EIGENVALUES Z (R*8) EIGENVECTORS IER (I4) ERROR CODE = 0, CONVERGENCE OK.

= L, NO CONVERGENCE FOR THE Lth EIGENVALUE

REFERENCE: J.H.WILKINSON,-C.REINSCH,R.S.MARTIN HANDBOOK FOR AUTOMATIC COMPUTATION, VOL.2, LINEAR ALGEBRA SPRINGER-VERLAG 1971.

Parameters

  • nm [integer]

  • d (n) [real]

  • e (n) [real]

  • z (nm,n) [real]

  • ier [integer]

Options

n [integer,optional/default=len(d)]

Called from

kubocn()

magf.f90

Quick access

Variables

bmag, haldanephase, haldphase, magfield, mbf, mbi, mphif, mphii, mphistep, mstep

Routines

haldphaseinit(), haldphasevalue(), magfinit(), magfvalue()

Needed modules

  • mio

Variables

  • magf/bmag [real,public/save/optional/default=0.0_dp]
  • magf/haldanephase [real,public/save]
  • magf/haldphase [logical,public/save/optional/default=.false.]
  • magf/magfield [logical,public/save/optional/default=.false.]
  • magf/mbf [integer,public/save/optional/default=0]
  • magf/mbi [integer,public/save/optional/default=0]
  • magf/mphif [integer,public/save/optional/default=0]
  • magf/mphii [integer,public/save/optional/default=0]
  • magf/mphistep [integer,public/save/optional/default=0]
  • magf/mstep [integer,public/save/optional/default=1]

Subroutines and functions

subroutine magf/magfinit()
Use

cell (area()), constants (fluxq())

Called from

calcselect()

subroutine magf/magfvalue(mb)
Parameters

mb [integer,in]

Use

cell (area(), scell()), constants (fluxq()), name (prefix(), sysname())

Called from

calcselect()

subroutine magf/haldphaseinit()
Use

cell (area()), constants (fluxq())

Called from

calcselect()

subroutine magf/haldphasevalue(mphi)
Parameters

mphi [integer,in]

Use

cell (area()), constants (fluxq(), pi()), name (prefix(), sysname())

Called from

calcselect()

name.f90

Quick access

Variables

prefix, sysname

Variables

  • name/prefix [character,save/public]
  • name/sysname [character,save/public]

neigh.f90

Quick access

Variables

maxneigh, neighcell, neighd, nlist, nlist2, nneigh, nodesndrcv, nradii, rcvindx, rcvlist, rcvsz, sndindx, sndlist, sndsz

Routines

fastnn(), fastnnnotsquare(), fastnnnotsquarebulk(), fastnnnotsquarebulksmall(), fastnnnotsquarenotrectangle(), fastnnnotsquaresmall(), neighindxcell(), neighlist(), neighlistold()

Needed modules

  • mio

Variables

  • neigh/maxneigh [integer,public/optional/default=3]
  • neigh/neighcell (*,*,*) [integer,pointer/public]
  • neigh/neighd (*,*,*) [real,pointer/public]
  • neigh/nlist (*,*) [integer,pointer/public]
  • neigh/nlist2 (*,*) [integer,pointer/public]
  • neigh/nneigh (*) [integer,pointer/public]
  • neigh/nodesndrcv (*,*) [integer,pointer/public]
  • neigh/nradii (*,*) [real,pointer/public]
  • neigh/rcvindx (*,*) [integer,pointer/public]
  • neigh/rcvlist (*) [integer,pointer/public]
  • neigh/rcvsz [integer,public]
  • neigh/sndindx (*,*) [integer,pointer/public]
  • neigh/sndlist (*) [integer,pointer/public]
  • neigh/sndsz [integer,public]

Subroutines and functions

subroutine neigh/neighlist()
Use

atoms (atomssetcart(), indxdiv(), indxnode(), secat(), procat()), parallel (xdiv(), ydiv(), xsubdiv(), ysubdiv()), cell (ucell(), ag(), abn()), constants (pi()), tbpar (tbnn()), math

Called from

haminit()

Call to

atomssetcart(), neighindxcell()

subroutine neigh/neighlistold()
Use

atoms (atomssetcart(), indxdiv(), indxnode()), parallel (xdiv(), ydiv(), procid()), cell (ucell()), math

Call to

atomssetcart()

subroutine neigh/neighindxcell(isec, secd, insec, ncell, xdiv, ydiv, xsubdiv, ysubdiv, proc, secat)
Parameters

  • isec [integer,in]

  • secd (2) [integer,in]

  • insec (2) [integer,out]

  • ncell (3) [integer,out]

  • xdiv [integer,in]

  • ydiv [integer,in]

  • xsubdiv [integer,in]

  • ysubdiv [integer,in]

  • proc [integer,in]

  • secat (*) [integer,in]

Called from

neighlist()

subroutine neigh/fastnnnotsquare(natoms, x, y, z, acc, cutoff2, cutoff2bis, a1, a2, maxnn)
Options

natoms [integer,in,optional/default=len(x)]

Parameters

  • x (natoms) [real,in]

  • y (natoms) [real,in]

  • z (natoms) [real,in]

  • acc [real,in]

  • cutoff2 [real,in]

  • cutoff2bis [real,in]

  • a1 (3) [real,in]

  • a2 (3) [real,in]

  • maxnn [integer,in]

Use

atoms (atomssetcart(), frac()), tbpar (tbnn()), cell (ag(), abn(), ucell()), math

Called from

haminit()

subroutine neigh/fastnnnotsquaresmall(natoms, x, y, z, acc, cutoff2, cutoff2bis, a1, a2, maxnn)
Options

natoms [integer,in,optional/default=len(x)]

Parameters

  • x (natoms) [real,in]

  • y (natoms) [real,in]

  • z (natoms) [real,in]

  • acc [real,in]

  • cutoff2 [real,in]

  • cutoff2bis [real,in]

  • a1 (3) [real,in]

  • a2 (3) [real,in]

  • maxnn [integer,in]

Use

atoms (atomssetcart(), frac()), tbpar (tbnn()), cell (ag(), abn(), ucell()), math

Called from

haminit()

subroutine neigh/fastnnnotsquarebulk(natoms, x, y, z, acc, cutoff2, cutoff2bis, a1, a2, a3, maxnn)
Options

natoms [integer,in,optional/default=len(x)] :: Find the index ix and iy of a binning cell and fill it with all the atoms that are inside there

Parameters

  • x (natoms) [real,in]

  • y (natoms) [real,in]

  • z (natoms) [real,in]

  • acc [real,in]

  • cutoff2 [real,in]

  • cutoff2bis [real,in]

  • a1 (3) [real,in]

  • a2 (3) [real,in]

  • a3 [real,in]

  • maxnn [integer,in]

Use

atoms (atomssetcart(), frac()), tbpar (tbnn()), cell (ag(), abn(), ucell()), math

Called from

haminit()

subroutine neigh/fastnnnotsquarebulksmall(natoms, x, y, z, acc, cutoff2, cutoff2bis, a1, a2, a3, maxnn)
Options

natoms [integer,in,optional/default=len(x)]

Parameters

  • x (natoms) [real,in]

  • y (natoms) [real,in]

  • z (natoms) [real,in]

  • acc [real,in]

  • cutoff2 [real,in]

  • cutoff2bis [real,in]

  • a1 (3) [real,in]

  • a2 (3) [real,in]

  • a3 [real,in]

  • maxnn [integer,in]

Use

atoms (atomssetcart(), frac()), tbpar (tbnn()), cell (ag(), abn(), ucell()), math

Called from

haminit()

subroutine neigh/fastnnnotsquarenotrectangle(natoms, x, y, z, acc, cutoff2, cutoff2bis, a1, a2, maxnn)
Options

natoms [integer,in,optional/default=len(x)]

Parameters

  • x (natoms) [real,in]

  • y (natoms) [real,in]

  • z (natoms) [real,in]

  • acc [real]

  • cutoff2 [real]

  • cutoff2bis [real]

  • a1 (3) [real]

  • a2 (3) [real]

  • maxnn [integer,in]

Use

atoms (frac(), atomssetcart()), tbpar (tbnn()), cell (ag(), abn(), ucell()), math

Called from

haminit()

Call to

atomssetcart()

subroutine neigh/fastnn(natoms, x, y, z, acc, cutoff, a1, a2, maxnn)
Options

natoms [integer,optional/default=len(x)]

Parameters

  • precision [double]

  • precision

  • precision

  • precision

  • precision

  • a1 (3) [real,in]

  • a2 (3) [real,in]

  • maxnn [integer]

Use

atoms (atomssetfrac()), tbpar (tbnn()), cell (ag(), abn())

Called from

haminit()

parallel.f90

Quick access

Variables

ndiv, nth, procid, xdiv, xsubdiv, ydiv, ysubdiv

Routines

paralleldiv()

Needed modules

  • mio

Variables

  • parallel/ndiv [integer,save/public]
  • parallel/nth (*) [integer,pointer/public]
  • parallel/procid [integer,save/public]

    From 1 to nDiv

  • parallel/xdiv [integer,save/public]
  • parallel/xsubdiv [integer,save/public]
  • parallel/ydiv [integer,save/public]
  • parallel/ysubdiv [integer,save/public]

Subroutines and functions

subroutine parallel/paralleldiv()
Called from

grabnes

random.f90

Description

http://jblevins.org/log/openmp https://gcc.gnu.org/onlinedocs/gfortran/RANDOM_005fSEED.html

Quick access

Types

unknown_type

Variables

1131199299, 16163801, 287291, 299977, 301237, 362436069, 388673, 456623, 499819, 501173, default_seed, ns, prime, rand_t

Routines

randnum(), randseed(), randtest()

Needed modules

  • mio

Types

  • type random/unknown_type
    Type fields

    • % state (ns) [integer,optional/default=default_seed]

Variables

  • random/1131199299 [integer,private/parameter]
  • random/16163801 [integer,private/parameter]
  • random/287291 [integer,private/parameter]
  • random/299977 [integer,private/parameter]
  • random/301237 [integer,private/parameter]
  • random/362436069 [integer,private/parameter]
  • random/388673 [integer,private/parameter]
  • random/456623 [integer,private/parameter]
  • random/499819 [integer,private/parameter]
  • random/501173 [integer,private/parameter]
  • random/default_seed (4) [integer,private/parameter/optional/default=[521288629]
  • random/ns [integer,private/parameter/optional/default=4]
  • random/prime (8) [integer,private/parameter/optional/default=[99991]
  • random/rand_t [public]

Subroutines and functions

subroutine random/randseed(self, thread)
Parameters

  • self [rand_t,inout]

  • thread [integer,in]

function random/randnum(self)
Parameters

self [rand_t,inout]

Return

rand [real]

Called from

randtest()

subroutine random/randtest(rng, n)
Parameters

  • rng [rand_t,inout]

  • n [integer,in]

Use

name (prefix())

Call to

randnum()

scf.f90

Quick access

Variables

charge, dwork, lwork, zch, zwork

Routines

scfgetcharge(), scfham(), scfham0(), scfinit()

Needed modules

  • mio

Variables

  • scf/charge (*,*) [real,pointer/public]
  • scf/dwork (*) [real,private/pointer/optional/default=>null()]
  • scf/lwork [integer,private]
  • scf/zch [real,public/parameter/optional/default=1.0_dp]
  • scf/zwork (*) [complex,private/pointer/optional/default=>null()]

Subroutines and functions

subroutine scf/scfgetcharge()
Use

cell (rcell(), ucell()), atoms (nat(), species(), layerindex()), ham (h0(), hopp(), ho()), neigh (nlist(), nneigh(), neighcell(), maxneigh())

Called from

calcdiag()

Call to

scfinit(), scfham0(), scfham()

subroutine scf/scfham0(n, h, e, k, cell, h0, maxn, hopp, nlist, nneigh, neighcell)
Options

n [integer,in,optional/default=len(h0)]

Parameters

  • h (n,n) [complex,out]

  • e (n) [real,out]

  • k (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

Use

constants (cmplx_i())

Called from

scfgetcharge()

subroutine scf/scfham(n, h, e, charge, ns, k, cell, h0, maxn, hopp, nlist, nneigh, neighcell, species)
Parameters

  • n [integer,in,]

  • h (n,n) [complex,out]

  • e (n) [real,out]

  • charge (2,n) [real,in]

  • ns [integer,in]

  • k (3) [real,in]

  • cell (3,3) [real,in]

  • h0 (n) [real,in]

  • maxn [integer,in,]

  • hopp (maxn,n) [complex,in]

  • nlist (maxn,n) [integer,in]

  • nneigh (n) [integer,in]

  • neighcell (3,maxn,n) [integer,in]

  • species (n) [integer,in]

Use

constants (cmplx_i()), tbpar (u())

Called from

scfgetcharge()

subroutine scf/scfinit(n)
Parameters

n [integer,in]

Called from

scfgetcharge()

tbpar.f90

Quick access

Variables

e0_b, e0_c, e0_c1, e0_c2, e0_n, g0, gintlay, gn, tbnn, u

Routines

tbinit()

Needed modules

  • mio

Variables

  • tbpar/e0_b [real,save/public]
  • tbpar/e0_c [real,save/public]
  • tbpar/e0_c1 [real,save/public]
  • tbpar/e0_c2 [real,save/public]
  • tbpar/e0_n [real,save/public]

    On-site energy for carbon, boron and nitrogen

  • tbpar/g0 [real,save/public]

    Hopping parameter

  • tbpar/gintlay [real,save/public]
  • tbpar/gn (*,*,*) [real,pointer/public]
  • tbpar/tbnn [integer,save/public]
  • tbpar/u (4) [real,save/public]

Subroutines and functions

subroutine tbpar/tbinit()
Use

cell (ag(), abn())

Called from

calcselect()

version.f90

Quick access

Variables

update, ver

Routines

versionget(), versionupdate()

Variables

  • version/update [character,private/parameter/optional/default=”kubo_update”]
  • version/ver [character,private/parameter/optional/default=”kubo_version”]

Subroutines and functions

function version/versionget()
Return

res [character]

function version/versionupdate()
Return

res [character]