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Not sure how it is possible, but it looks like some PAW calculations need 

spherical harmonics up to l=20
This commit is contained in:
Paolo Giannozzi 2024-04-12 18:00:16 +02:00
parent 20907aa0b2
commit c5cfcd9f9c
2 changed files with 2 additions and 2 deletions
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2
upflib/ylmr2.f90
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@ -32,7 +32,7 @@ subroutine ylmr2 (lmax2, ng, g, gg, ylm)
! local variables
!
real(DP), parameter :: eps = 1.0d-9
integer, parameter :: maxl = 14
integer, parameter :: maxl = 20
real(DP) :: cost , sent, phi
real(DP) :: c, gmod
integer :: lmax, ig, l, m, lm, lm1, lm2

2
upflib/ylmr2_gpu.f90
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@ -11,7 +11,7 @@ module ylmr2_gpum
! CUDA Kernel version
use cudafor
INTEGER, PARAMETER :: maxl = 14
INTEGER, PARAMETER :: maxl = 20
contains
attributes(global) subroutine ylmr2_gpu_kernel (lmax,lmax2, ng, g, gg, ylm)
implicit none