mirror of
https://github.com/LCPQ/quantum_package
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132 lines
4.0 KiB
Fortran
132 lines
4.0 KiB
Fortran
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BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
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implicit none
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BEGIN_DOC
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! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
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!
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! <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"
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! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
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END_DOC
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! l,m : Y(l,m) parameters
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! c(3) : pseudopotential center
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! a(3) : Atomic Orbital center
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! n_a(3) : Powers of x,y,z in the Atomic Orbital
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! g_a : Atomic Orbital exponent
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! r : Distance between the Atomic Orbital center and the considered point
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double precision, external :: ylm_orb
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integer :: n_a(3)
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double precision :: a(3), c(3), g_a
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integer :: i,j,k,l,m,n,p
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double precision :: dr, Ulc
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double precision :: y
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double precision, allocatable :: r(:)
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allocate (r(pseudo_grid_size))
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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r(1) = 0.d0
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do j=2,pseudo_grid_size
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r(j) = r(j-1) + dr
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enddo
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ao_pseudo_grid = 0.d0
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do j=1,pseudo_grid_size
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do k=1,nucl_num
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c(1:3) = nucl_coord(k,1:3)
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do l=0,pseudo_lmax
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do i=1,ao_num
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a(1:3) = nucl_coord(ao_nucl(i),1:3)
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n_a(1:3) = ao_power(i,1:3)
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do p=1,ao_prim_num(i)
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g_a = ao_expo_ordered_transp(p,i)
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do m=-l,l
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y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
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ao_pseudo_grid(i,m,l,k,j) = ao_pseudo_grid(i,m,l,k,j) + &
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ao_coef_normalized_ordered_transp(p,i)*y
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(r)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
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implicit none
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BEGIN_DOC
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! 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
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!
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! <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"
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! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
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END_DOC
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! l,m : Y(l,m) parameters
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! c(3) : pseudopotential center
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! a(3) : Atomic Orbital center
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! n_a(3) : Powers of x,y,z in the Atomic Orbital
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! g_a : Atomic Orbital exponent
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! r : Distance between the Atomic Orbital center and the considered point
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double precision, external :: ylm_orb
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integer :: n_a(3)
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double precision :: a(3), c(3), g_a
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integer :: i,j,k,l,m,n,p
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double precision :: dr, Ulc
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double precision :: y
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double precision, allocatable :: r(:)
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allocate (r(pseudo_grid_size))
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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r(1) = 0.d0
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do j=2,pseudo_grid_size
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r(j) = r(j-1) + dr
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enddo
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mo_pseudo_grid = 0.d0
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do n=1,pseudo_grid_size
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do k=1,nucl_num
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do l=0,pseudo_lmax
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do m=-l,l
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do i=1,ao_num
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do j=1,mo_tot_num
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if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
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cycle
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endif
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if (dabs(mo_coef(i,j)) < 1.e-8) then
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cycle
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endif
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mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
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ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(r)
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END_PROVIDER
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double precision function test_pseudo_grid_ao(i,j)
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implicit none
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integer, intent(in) :: i,j
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integer :: k,l,m,n
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double precision :: r, dr,u
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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test_pseudo_grid_ao = 0.d0
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r = 0.d0
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do k=1,pseudo_grid_size
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do n=1,nucl_num
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do l = 0,pseudo_lmax
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u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
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do m=-l,l
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test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
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enddo
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enddo
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enddo
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r = r+dr
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enddo
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end
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