mirror of https://gitlab.com/QEF/q-e.git
Cleanup: sph_dbes1 renamed sph_dbes; some comments added or corrected
This commit is contained in:
Paolo Giannozzi
parent
017d78707a
commit
f5aa0bead6
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@ -413,7 +413,7 @@
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!
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if( tpre )then
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!
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call sph_dbes1 ( nr, rgrid(is)%r, xg, l, jl, djl)
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call sph_dbes ( nr, rgrid(is)%r, xg, l, jl, djl)
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!
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endif
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!
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@ -536,7 +536,7 @@
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!
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if( tpre ) then
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!
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call sph_dbes1 ( nr, rgrid(is)%r, xg, l-1, jl, djl)
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call sph_dbes ( nr, rgrid(is)%r, xg, l-1, jl, djl)
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!
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endif
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!
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@ -604,7 +604,6 @@
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use io_global, only: stdout
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USE ions_base, ONLY: nsp
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USE uspp_param, ONLY: upf, nh, nhm, nbetam, lmaxq
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use uspp_param, only: lmaxkb
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USE atom, ONLY: rgrid
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USE uspp, ONLY: indv
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use uspp, only: qq_nt, qq_nt_d, beta
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@ -691,7 +690,7 @@
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!
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if( tpre ) then
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!
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call sph_dbes1 ( nr, rgrid(is)%r, xg, l-1, jl, djl)
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call sph_dbes ( nr, rgrid(is)%r, xg, l-1, jl, djl)
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!
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endif
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!
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@ -1051,7 +1050,7 @@
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use uspp, only: qq_nt, qq_nt_d, nhtolm, beta
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use constants, only: pi, fpi
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use ions_base, only: nsp
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use uspp_param, only: upf, lmaxq, lmaxkb, nbetam, nh
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use uspp_param, only: upf, lmaxq, nbetam, nh
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use qgb_mod, only: qgb, dqgb
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use smallbox_gvec, only: gb, gxb, ngb
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use small_box, only: omegab, tpibab
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@ -1304,7 +1303,7 @@
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!
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if( tpre )then
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!
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call sph_dbes1 ( nr, rgrid(is)%r, xg, l, jl, djl)
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call sph_dbes ( nr, rgrid(is)%r, xg, l, jl, djl)
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!
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endif
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!
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@ -21,9 +21,16 @@
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together with upf(:), when upf is read? Or maybe nh should be part of upf?
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It is used in many many places, though!
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- Merge pseudopotential_indexes from CPV/src/pseudopot_sub.f90 with the
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uspp initialization in upflib (init_us_1 etc)
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uspp initialization in upflib (init_us_1 etc); merge qvan2b and qvan2
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(requires merge of interpolation tables qrad and qradb)
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- upf_ions now contains just a function n_atom_wfc: move somewhere else?
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- upf_spinorb contains just two variables: merge into uspp?
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- upf_spinorb contains just two variables: merge into uspp? add to it
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the two functions spinor and sph_ind used only for spin-orbit?
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- more functions to be moved from Modules/: dylmr2, dqvan2
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- lmaxq should be "the maximum value of L in Q functions", not "... + 1"
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and should be used to dimension arrays where l=0,...,L. The dimension
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of spherical harmonics (2*lmaxkb+1)^2 is something different and should
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be stored in a different variable (something like ylmdim, or maxlm)
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* upflib restructuring:
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- shall we keep just one src folder ? or structure it a bit more, such as
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@ -403,13 +403,13 @@ SUBROUTINE compute_qrad (omega, intra_bgrp_comm)
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!
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! Compute interpolation table qrad(i,nm,l+1,nt) = Q^{(L)}_{nm,nt}(q_i)
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! of angular momentum L, for atom of type nt, on grid q_i, where
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! nm = combined index for n,m=1,nh(nt)
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! nm = combined (n,m) index; n,m = 1,...,nbeta (number of beta functions)
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!
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USE upf_kinds, ONLY : dp
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USE upf_const, ONLY : fpi
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USE atom, ONLY : rgrid
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USE uspp_param, ONLY : upf, lmaxq, nbetam, nh, nhm, lmaxkb, nsp
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USE uspp_data, ONLY : nqxq, dq, qrad, qrad_d
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USE uspp_param, ONLY : upf, lmaxq, nbetam, nsp
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USE uspp_data, ONLY : nqxq, dq, qrad
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USE mp, ONLY : mp_sum
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!
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IMPLICIT NONE
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@ -437,8 +437,10 @@ SUBROUTINE compute_qrad (omega, intra_bgrp_comm)
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if ( upf(nt)%tvanp ) then
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DO l = 0, upf(nt)%nqlc -1
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!
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! note that l is the true (combined) angular momentum
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! and that the arrays have dimensions 0..l (no more 1..l+1)
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! l is the true (combined) angular momentum
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! Note that the index of array qfuncl runs from 0 to l,
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! while the same index for qrad runs from 1 to l+1
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! FIXME: qrad has "holes" if USPP/PAW do not precede NCPP
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!
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DO iq = startq, lastq
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!
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@ -450,7 +452,7 @@ SUBROUTINE compute_qrad (omega, intra_bgrp_comm)
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!
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DO nb = 1, upf(nt)%nbeta
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!
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! the Q are symmetric with respect to indices
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! the Q are symmetric with respect to nb,nm indices
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!
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DO mb = nb, upf(nt)%nbeta
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ijv = mb * (mb - 1) / 2 + nb
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@ -259,7 +259,7 @@ integer function semifact(n)
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return
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end function semifact
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!
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SUBROUTINE sph_dbes1 ( nr, r, xg, l, jl, djl )
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SUBROUTINE sph_dbes ( nr, r, xg, l, jl, djl )
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!
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!! Calculates \(x*dj_l(x)/dx\) using the recursion formula:
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!! $$ dj_l(x)/dx = l/x j_l(x) - j_{l+1}(x) $$
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@ -295,4 +295,4 @@ SUBROUTINE sph_dbes1 ( nr, r, xg, l, jl, djl )
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end if
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end if
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!
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end SUBROUTINE sph_dbes1
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end SUBROUTINE sph_dbes
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