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Code Issues Releases Wiki Activity

Updated pseudo_grid

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This commit is contained in:
Anthony Scemama 2015-05-26 23:35:35 +02:00
parent 1e12737e0e
commit 23a8215da3
3 changed files with 33 additions and 7 deletions
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7
src/QmcChem/README.rst
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@ -29,10 +29,13 @@ Documentation
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
`test_pseudo_grid <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
`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L11>`_
`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-potential expressed in the basis of ao products
`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L1>`_

30
src/QmcChem/pot_ao_pseudo_ints.irp.f
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@ -273,7 +273,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (mo_tot_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
implicit none
BEGIN_DOC
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
@ -307,8 +307,8 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (mo_tot_num,-pseudo_lmax:pseu
do m=-l,l
do j=1,mo_tot_num
do i=1,ao_num
! mo_pseudo_grid(
! ao_pseudo_grid(j,i,m,l,k) = ao_pseudo_grid(j,i,m,l,k) + &
mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
enddo
enddo
enddo
@ -318,7 +318,7 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (mo_tot_num,-pseudo_lmax:pseu
END_PROVIDER
double precision function test_pseudo_grid(i,j)
double precision function test_pseudo_grid_ao(i,j)
implicit none
integer, intent(in) :: i,j
integer :: k,l,m,n
@ -340,3 +340,25 @@ double precision function test_pseudo_grid(i,j)
enddo
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
!

3
src/QmcChem/pseudo.irp.f
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@ -4,7 +4,8 @@ subroutine write_pseudopotential
! Write the pseudo_potential into the EZFIO file
END_DOC
! call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
! call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
end