w90_postw90_common Module

Set up the value of the interpolation mesh spacing, needed for adaptive smearing [see Eqs. (34-35) YWVS07]. Choose it as the largest of the three Delta_k's for each of the primitive translations b1, b2, and b3

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Return Value real(kind=dp)

Same as kmesh_spacing_singleinteger, but for a kmesh with three different mesh samplings along the three directions

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Return Value real(kind=dp)

Setup data ready for interpolation

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read kpoints from kpoint.dat and distribute

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distribute the parameters across processors NOTE: we only send the ones postw90 uses, not all in w90

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Distribute the um and chk files

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Compute the electronic occupancy

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For alpha=0: O_ij(R) --> O_ij(k) = sum_R e^{+ik.R}*O_ij(R)

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For OO: $$O_{ij}(k) = \sum_R e^{+ik.R}.O_{ij}(R)$$ For $$OO_{dx,dy,dz}$$ : $$\sum_R [i.R_{dx,dy,dz}.e^{+ik.R}.O_{ij}(R)]$$ where R_{x,y,z} are the Cartesian components of R

Arguments

For OO: $$O_{ij}(k) = \sum_R e^{+ik.R}.O_{ij}(R)$$ For $$OO_{dx,dy,dz}$$ : $$\sum_R [i.R_{dx,dy,dz}.e^{+ik.R}.O_{ij}(R)]$$ where R_{x,y,z} are the Cartesian components of R For $$OO_{dx1,dy1,dz1;dx2,dy2,dz2}$$ : $$-\sum_R [R_{dx1,dy1,dz1}.R_{dx2,dy2,dz2}.e^{+ik.R}.O_{ij}(R)]$$ where R_{xi,yi,zi} are the Cartesian components of R

Arguments

For OO: $$O_{ij}(k) = \sum_R e^{+ik.(R+tau_ij)}.O_{ij}(R)$$ For $$OO_{dx,dy,dz}$$ : $$\sum_R [i.(R+tau_ij)_{dx,dy,dz}.e^{+ik.(R+tau_ij)}.O_{ij}(R)]$$ where R_{x,y,z} are the Cartesian components of R For $$OO_{dx1,dy1,dz1;dx2,dy2,dz2}$$ : $$-\sum_R [(R+tau_ij)_{dx1,dy1,dz1}.(R+tau_ij)_{dx2,dy2,dz2}.e^{+ik.(R+tau_ij)}.O_{ij}(R)]$$ where {xi,yi,zi} denote the Cartesian components and

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For OO_true (true vector): $${\vec O}_{ij}(k) = \sum_R e^{+ik.R} {\vec O}_{ij}(R)$$

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For $$OO_{ij;dx,dy,dz}$$ : $$O_{ij;dx,dy,dz}(k) = \sum_R e^{+ik.R} O_{ij;dx,dy,dz}(R)$$ For $$OO_{ij;dx1,dy1,dz1;dx2,dy2,dz2}$$ : $$O_{ij;dx1,dy1,dz1;dx2,dy2,dz2}(k) = \sum_R e^{+ik.R} i.R_{dx2,dy2,dz2} .O_{ij;dx1,dy1,dz1}(R)$$

Arguments

For $$OO_{ij;dx,dy,dz}$$ : $$O_{ij;dx,dy,dz}(k) = \sum_R e^{+ik.(R+tau_ij)} O_{ij;dx,dy,dz}(R)$$ For $$OO_{ij;dx1,dy1,dz1;dx2,dy2,dz2}$$ : $$O_{ij;dx1,dy1,dz1;dx2,dy2,dz2}(k) = \sum_R e^{+ik.(R+tau_ij)} i.(R+tau_ij)_{dx2,dy2,dz2} .O_{ij;dx1,dy1,dz1}(R)$$

Arguments

Calculates a grid of lattice vectors r that fall inside (and eventually on the surface of) the Wigner-Seitz supercell centered on the origin of the Bravais superlattice with primitive translations mp_grid(1)a_1, mp_grid(2)a_2, and mp_grid(3)*a_3

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If use_ws_distance = true, get list of all R vectors that appear in irdist_ws and write them to irvec_pw90. Set the index map ir_ind_ws_to_pw90

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