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Lpalacian of density

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Anthony Scemama 2009-10-30 10:44:03 +01:00
parent 75ad773cbd
commit 6fcf244b85
1 changed files with 52 additions and 0 deletions
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52
src/density.irp.f
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@ -98,4 +98,56 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, density_alpha_lapl_p ]
implicit none
BEGIN_DOC
! Laplacian of the density at the current point
END_DOC
integer :: i, l
density_alpha_lapl_p = 0.
do i=1,elec_alpha_num
do l=1,3
density_alpha_lapl_p = density_alpha_lapl_p + mo_grad_p(i,l)**2
enddo
density_alpha_lapl_p = density_alpha_lapl_p + mo_value_p(i)*mo_lapl_p(i)
enddo
density_alpha_lapl_p = 2.*density_alpha_lapl_p
END_PROVIDER
BEGIN_PROVIDER [ double precision, density_beta_lapl_p ]
implicit none
BEGIN_DOC
! Laplacian of the density at the current point
END_DOC
integer :: i, l
density_beta_lapl_p = 0.
do i=1,elec_beta_num
do l=1,3
density_beta_lapl_p = density_beta_lapl_p + mo_grad_p(i,l)**2
enddo
density_beta_lapl_p = density_beta_lapl_p + mo_value_p(i)*mo_lapl_p(i)
enddo
density_beta_lapl_p = 2.*density_beta_lapl_p
END_PROVIDER
BEGIN_PROVIDER [ double precision, density_lapl_p ]
implicit none
BEGIN_DOC
! Laplacian of the density at the current point
END_DOC
integer :: i, l
density_lapl_p = density_alpha_lapl_p + density_beta_lapl_p
END_PROVIDER