Commit 3a4ae40d authored by Matthias Redies's avatar Matthias Redies

save laplace

parent 9ed5ac7d
...@@ -41,6 +41,7 @@ CONTAINS ...@@ -41,6 +41,7 @@ CONTAINS
SUBROUTINE libxc_postprocess_gga_pw(xcpot,stars,cell,v_xc,grad) SUBROUTINE libxc_postprocess_gga_pw(xcpot,stars,cell,v_xc,grad)
USE m_pw_tofrom_grid USE m_pw_tofrom_grid
USE m_types USE m_types
USE m_npy
IMPLICIT NONE IMPLICIT NONE
CLASS(t_xcpot),INTENT(IN) :: xcpot CLASS(t_xcpot),INTENT(IN) :: xcpot
TYPE(t_stars),INTENT(IN) :: stars TYPE(t_stars),INTENT(IN) :: stars
...@@ -61,7 +62,8 @@ CONTAINS ...@@ -61,7 +62,8 @@ CONTAINS
!vsigma_g(:,1)=vsigma_g(:,1)*stars%nstr(:) !vsigma_g(:,1)=vsigma_g(:,1)*stars%nstr(:)
ALLOCATE(grad_vsigma%gr(3,nsp,n_sigma)) ALLOCATE(grad_vsigma%gr(3,nsp,n_sigma))
CALL pw_to_grid(xcpot,n_sigma,.false.,stars,cell,vsigma_g,grad_vsigma) CALL pw_to_grid(xcpot,n_sigma,.false.,stars,cell,vsigma_g,grad_vsigma)
call save_npy("lapl.npy", grad%laplace)
CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_vsigma,v_xc) CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_vsigma,v_xc)
END SUBROUTINE libxc_postprocess_gga_pw END SUBROUTINE libxc_postprocess_gga_pw
......
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