Commit 3b4872d9 authored by Matthias Redies's avatar Matthias Redies

merge

parents 0224f05c 0c68fb7f
......@@ -2213,14 +2213,14 @@ CONTAINS
! Ensure numerical stability. If both formulas are not sufficiently stable, the program stops.
IF(r1.GT.r2) THEN
IF(r1.LT.1d-6 .AND. l_warn) THEN
WRITE(6,'(A,E10.5,A,E10.5,A)') 'sphbessel_integral: Warning! Formula One possibly unstable. Ratios:',r1,'(',r2,')'
WRITE(6,'(A,E12.5,A,E12.5,A)') 'sphbessel_integral: Warning! Formula One possibly unstable. Ratios:',r1,'(',r2,')'
WRITE(6,'(A,2F15.10,I4)') ' Current qnorms and atom type:', q1,q2,itype
l_warned = .TRUE.
END IF
sphbessel_integral = s**3 / dq * da
ELSE
IF(r2.LT.1d-6 .AND. l_warn) THEN
WRITE(6,'(A,E10.5,A,E10.5,A)') 'sphbessel_integral: Warning! Formula Two possibly unstable. Ratios:',r2,'(',r1,')'
WRITE(6,'(A,E13.5,A,E13.5,A)') 'sphbessel_integral: Warning! Formula Two possibly unstable. Ratios:',r2,'(',r1,')'
WRITE(6,'(A,2F15.10,I4)') ' Current qnorms and atom type:', q1,q2,itype
l_warned = .TRUE.
END IF
......
......@@ -94,8 +94,9 @@ CONTAINS
kt = 0
DO jr = 1, atoms%jri(n)
ch_tmp(:, :) = 0.0 ! charge density (on extended grid for all jr)
! following are at points on jr-th sphere.
! charge density (on extended grid for all jr)
! following are at points on jr-th sphere.
ch_tmp(:, :) = 0.0
! generate the densities on an angular mesh
DO js = 1, jspins
DO lh = 0, sphhar%nlh(nd)
......
......@@ -187,4 +187,18 @@ CONTAINS
!
RETURN
END SUBROUTINE vmt_xc
function get_radial_line(den, line_idx, nsp) result(line)
implicit none
real, intent(in) :: den(:, :)
integer, intent(in) :: line_idx, nsp
real, allocatable :: line(:, :)
integer :: num_elem
write (*, *) "size(den(:,1)) =", size(den(:, 1))
write (*, *) "nsp =", nsp
write (*, *) "size(den(:,1))/nsp =", size(den(:, 1))/nsp
end function
END MODULE m_vmt_xc
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