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Code Issues Releases Wiki Activity

Repaired travis

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This commit is contained in:
Anthony Scemama 2015-05-27 00:55:29 +02:00
parent 23a8215da3
commit 80210ba8cc
2 changed files with 2 additions and 28 deletions
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3
src/QmcChem/README.rst
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@ -32,9 +32,6 @@ Documentation
`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_ `test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
Undocumented Undocumented
`test_pseudo_grid_mo <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L343>`_
Undocumented
`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_ `pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_
Pseudo-potential expressed in the basis of ao products Pseudo-potential expressed in the basis of ao products

27
src/QmcChem/pot_ao_pseudo_ints.irp.f
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@ -325,40 +325,17 @@ double precision function test_pseudo_grid_ao(i,j)
double precision :: r, dr,u double precision :: r, dr,u
dr = pseudo_grid_rmax/dble(pseudo_grid_size) dr = pseudo_grid_rmax/dble(pseudo_grid_size)
test_pseudo_grid = 0.d0 test_pseudo_grid_ao = 0.d0
r = 0.d0 r = 0.d0
do k=1,pseudo_grid_size do k=1,pseudo_grid_size
do n=1,nucl_num do n=1,nucl_num
do l = 0,pseudo_lmax do l = 0,pseudo_lmax
u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
do m=-l,l do m=-l,l
test_pseudo_grid += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
enddo enddo
enddo enddo
enddo enddo
r = r+dr r = r+dr
enddo enddo
end end
!
double precision function test_pseudo_grid_mo(i,j)
implicit none
integer, intent(in) :: i,j
integer :: k,l,m,n
double precision :: r, dr,u
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
test_pseudo_grid = 0.d0
r = 0.d0
do k=1,pseudo_grid_size
do n=1,nucl_num
do l = 0,pseudo_lmax
u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
do m=-l,l
test_pseudo_grid += mo_pseudo_grid(i,m,l,n,k) * mo_pseudo_grid(j,m,l,n,k) * u
enddo
enddo
enddo
r = r+dr
enddo
end
!