LCPQ/eplf
10
0
Fork 0
mirror of https://gitlab.com/scemama/eplf synced 2024-10-31 19:23:55 +01:00
Code Issues Releases Wiki Activity

Lpalacian of density

Browse Source
This commit is contained in:
Anthony Scemama 2009-10-30 10:44:03 +01:00
parent 75ad773cbd
commit 6fcf244b85
1 changed files with 52 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

52
src/density.irp.f
View File

@ -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