Commit 3b4872d9 by 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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