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fixed potential pbe

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This commit is contained in:
eginer 2019-02-11 20:30:20 +01:00
parent 025ecdf405
commit f618ae125a
4 changed files with 84 additions and 63 deletions
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17
src/dft_one_e/pot_general.irp.f
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@ -12,8 +12,13 @@
potential_x_alpha_ao = potential_sr_x_alpha_ao_LDA
potential_x_beta_ao = potential_sr_x_beta_ao_LDA
else if(exchange_functional.EQ."short_range_PBE")then
potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE
potential_x_beta_ao = potential_sr_x_beta_ao_PBE
!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING
! potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE
! potential_x_beta_ao = potential_sr_x_beta_ao_PBE
!!!!
potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE_new
potential_x_beta_ao = potential_sr_x_beta_ao_PBE_new
else if(trim(exchange_functional)=="LDA")then
potential_x_alpha_ao = potential_x_alpha_ao_LDA
potential_x_beta_ao = potential_x_beta_ao_LDA
@ -39,8 +44,12 @@
potential_c_alpha_ao = potential_c_alpha_ao_LDA
potential_c_beta_ao = potential_c_beta_ao_LDA
else if(correlation_functional.EQ."short_range_PBE")then
potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE
potential_c_beta_ao = potential_sr_c_beta_ao_PBE
!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING
! potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE
! potential_c_beta_ao = potential_sr_c_beta_ao_PBE
!
potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE_new
potential_c_beta_ao = potential_sr_c_beta_ao_PBE_new
else if(correlation_functional.EQ."PBE")then
potential_c_alpha_ao = potential_c_alpha_ao_PBE
potential_c_beta_ao = potential_c_beta_ao_PBE

8
src/dft_utils_one_e/pot_ao_pbe.irp.f
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@ -20,11 +20,15 @@
double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
aos_dvc_alpha_PBE_w = 0.d0
aos_dvc_beta_PBE_w = 0.d0
aos_dvx_alpha_PBE_w = 0.d0
aos_dvx_beta_PBE_w = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)

118
src/dft_utils_one_e/sr_pot_ao_pbe.irp.f
View File

@ -1,14 +1,14 @@
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
implicit none
BEGIN_DOC
! aos_sr_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
! aos_sr_vxc_alpha_PBE_new_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
END_DOC
integer :: istate,i,j,m
double precision :: r(3)
@ -25,6 +25,10 @@
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
aos_dsr_vc_alpha_PBE_new_w= 0.d0
aos_dsr_vc_beta_PBE_new_w = 0.d0
aos_dsr_vx_alpha_PBE_new_w= 0.d0
aos_dsr_vx_beta_PBE_new_w = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
@ -59,17 +63,17 @@
contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
enddo
do j = 1, ao_num
aos_sr_vc_alpha_PBE_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
aos_sr_vc_beta_PBE_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
aos_sr_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
aos_sr_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
aos_sr_vc_alpha_PBE_new_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
aos_sr_vc_beta_PBE_new_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
aos_sr_vx_alpha_PBE_new_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
aos_sr_vx_beta_PBE_new_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
enddo
do j = 1, ao_num
do m = 1,3
aos_dsr_vc_alpha_PBE_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dsr_vc_beta_PBE_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dsr_vx_alpha_PBE_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dsr_vx_beta_PBE_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dsr_vc_alpha_PBE_new_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dsr_vc_beta_PBE_new_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dsr_vx_alpha_PBE_new_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dsr_vx_beta_PBE_new_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
enddo
enddo
enddo
@ -78,42 +82,42 @@
END_PROVIDER
BEGIN_PROVIDER [double precision, pot_sr_scal_x_alpha_ao_PBE, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_alpha_ao_PBE, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_PBE, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_beta_ao_PBE, (ao_num,ao_num,N_states)]
BEGIN_PROVIDER [double precision, pot_sr_scal_x_alpha_ao_PBE_new, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_alpha_ao_PBE_new, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_PBE_new, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_beta_ao_PBE_new, (ao_num,ao_num,N_states)]
implicit none
integer :: istate
BEGIN_DOC
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
END_DOC
pot_sr_scal_c_alpha_ao_PBE = 0.d0
pot_sr_scal_x_alpha_ao_PBE = 0.d0
pot_sr_scal_c_beta_ao_PBE = 0.d0
pot_sr_scal_x_beta_ao_PBE = 0.d0
pot_sr_scal_c_alpha_ao_PBE_new = 0.d0
pot_sr_scal_x_alpha_ao_PBE_new = 0.d0
pot_sr_scal_c_beta_ao_PBE_new = 0.d0
pot_sr_scal_x_beta_ao_PBE_new = 0.d0
double precision :: wall_1,wall_2
call wall_time(wall_1)
do istate = 1, N_states
! correlation alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_sr_vc_alpha_PBE_w(1,1,istate),size(aos_sr_vc_alpha_PBE_w,1), &
aos_sr_vc_alpha_PBE_new_w(1,1,istate),size(aos_sr_vc_alpha_PBE_new_w,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_sr_scal_c_alpha_ao_PBE(1,1,istate),size(pot_sr_scal_c_alpha_ao_PBE,1))
pot_sr_scal_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_alpha_ao_PBE_new,1))
! correlation beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_sr_vc_beta_PBE_w(1,1,istate),size(aos_sr_vc_beta_PBE_w,1), &
aos_sr_vc_beta_PBE_new_w(1,1,istate),size(aos_sr_vc_beta_PBE_new_w,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_sr_scal_c_beta_ao_PBE(1,1,istate),size(pot_sr_scal_c_beta_ao_PBE,1))
pot_sr_scal_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_beta_ao_PBE_new,1))
! exchange alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_sr_vx_alpha_PBE_w(1,1,istate),size(aos_sr_vx_alpha_PBE_w,1), &
aos_sr_vx_alpha_PBE_new_w(1,1,istate),size(aos_sr_vx_alpha_PBE_new_w,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_sr_scal_x_alpha_ao_PBE(1,1,istate),size(pot_sr_scal_x_alpha_ao_PBE,1))
pot_sr_scal_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_x_alpha_ao_PBE_new,1))
! exchange beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_sr_vx_beta_PBE_w(1,1,istate),size(aos_sr_vx_beta_PBE_w,1), &
aos_sr_vx_beta_PBE_new_w(1,1,istate),size(aos_sr_vx_beta_PBE_new_w,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_sr_scal_x_beta_ao_PBE(1,1,istate), size(pot_sr_scal_x_beta_ao_PBE,1))
pot_sr_scal_x_beta_ao_PBE_new(1,1,istate), size(pot_sr_scal_x_beta_ao_PBE_new,1))
enddo
call wall_time(wall_2)
@ -121,10 +125,10 @@
END_PROVIDER
BEGIN_PROVIDER [double precision, pot_sr_grad_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_grad_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
BEGIN_PROVIDER [double precision, pot_sr_grad_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_grad_x_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
@ -132,41 +136,41 @@ END_PROVIDER
integer :: istate
double precision :: wall_1,wall_2
call wall_time(wall_1)
pot_sr_grad_c_alpha_ao_PBE = 0.d0
pot_sr_grad_x_alpha_ao_PBE = 0.d0
pot_sr_grad_c_beta_ao_PBE = 0.d0
pot_sr_grad_x_beta_ao_PBE = 0.d0
pot_sr_grad_c_alpha_ao_PBE_new = 0.d0
pot_sr_grad_x_alpha_ao_PBE_new = 0.d0
pot_sr_grad_c_beta_ao_PBE_new = 0.d0
pot_sr_grad_x_beta_ao_PBE_new = 0.d0
do istate = 1, N_states
! correlation alpha
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dsr_vc_alpha_PBE_w(1,1,istate),size(aos_dsr_vc_alpha_PBE_w,1), &
aos_dsr_vc_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vc_alpha_PBE_new_w,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_sr_grad_c_alpha_ao_PBE(1,1,istate),size(pot_sr_grad_c_alpha_ao_PBE,1))
pot_sr_grad_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_alpha_ao_PBE_new,1))
! correlation beta
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dsr_vc_beta_PBE_w(1,1,istate),size(aos_dsr_vc_beta_PBE_w,1), &
aos_dsr_vc_beta_PBE_new_w(1,1,istate),size(aos_dsr_vc_beta_PBE_new_w,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_sr_grad_c_beta_ao_PBE(1,1,istate),size(pot_sr_grad_c_beta_ao_PBE,1))
pot_sr_grad_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_beta_ao_PBE_new,1))
! exchange alpha
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dsr_vx_alpha_PBE_w(1,1,istate),size(aos_dsr_vx_alpha_PBE_w,1), &
aos_dsr_vx_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vx_alpha_PBE_new_w,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_sr_grad_x_alpha_ao_PBE(1,1,istate),size(pot_sr_grad_x_alpha_ao_PBE,1))
pot_sr_grad_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_alpha_ao_PBE_new,1))
! exchange beta
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dsr_vx_beta_PBE_w(1,1,istate),size(aos_dsr_vx_beta_PBE_w,1), &
aos_dsr_vx_beta_PBE_new_w(1,1,istate),size(aos_dsr_vx_beta_PBE_new_w,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_sr_grad_x_beta_ao_PBE(1,1,istate),size(pot_sr_grad_x_beta_ao_PBE,1))
pot_sr_grad_x_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_beta_ao_PBE_new,1))
enddo
call wall_time(wall_2)
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
@ -175,11 +179,11 @@ END_PROVIDER
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
potential_sr_x_alpha_ao_PBE(j,i,istate) = pot_sr_scal_x_alpha_ao_PBE(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE(i,j,istate)
potential_sr_x_beta_ao_PBE(j,i,istate) = pot_sr_scal_x_beta_ao_PBE(j,i,istate) + pot_sr_grad_x_beta_ao_PBE(j,i,istate) + pot_sr_grad_x_beta_ao_PBE(i,j,istate)
potential_sr_x_alpha_ao_PBE_new(j,i,istate) = pot_sr_scal_x_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE_new(i,j,istate)
potential_sr_x_beta_ao_PBE_new(j,i,istate) = pot_sr_scal_x_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_x_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_x_beta_ao_PBE_new(i,j,istate)
potential_sr_c_alpha_ao_PBE(j,i,istate) = pot_sr_scal_c_alpha_ao_PBE(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE(i,j,istate)
potential_sr_c_beta_ao_PBE(j,i,istate) = pot_sr_scal_c_beta_ao_PBE(j,i,istate) + pot_sr_grad_c_beta_ao_PBE(j,i,istate) + pot_sr_grad_c_beta_ao_PBE(i,j,istate)
potential_sr_c_alpha_ao_PBE_new(j,i,istate) = pot_sr_scal_c_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE_new(i,j,istate)
potential_sr_c_beta_ao_PBE_new(j,i,istate) = pot_sr_scal_c_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_c_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_c_beta_ao_PBE_new(i,j,istate)
enddo
enddo
enddo

4
src/dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f
View File

@ -21,6 +21,10 @@
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
aos_dsr_vc_alpha_PBE_w = 0.d0
aos_dsr_vc_beta_PBE_w = 0.d0
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)