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103 lines
3.0 KiB
Fortran
103 lines
3.0 KiB
Fortran
program test_non_h
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implicit none
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my_grid_becke = .True.
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my_n_pt_r_grid = 50
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my_n_pt_a_grid = 74
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! my_n_pt_r_grid = 10 ! small grid for quick debug
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! my_n_pt_a_grid = 26 ! small grid for quick debug
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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!call routine_grad_squared
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call routine_fit
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end
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subroutine routine_lapl_grad
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implicit none
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integer :: i,j,k,l
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double precision :: grad_lapl, get_ao_tc_sym_two_e_pot,new,accu,contrib
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double precision :: ao_two_e_integral_erf,get_ao_two_e_integral,count_n,accu_relat
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! !!!!!!!!!!!!!!!!!!!!! WARNING
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! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(1:n_max_fit_slat) = 0. to cancel (1-erf(mu*r12))^2
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accu = 0.d0
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accu_relat = 0.d0
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count_n = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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grad_lapl = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
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grad_lapl += ao_two_e_integral_erf(i, k, j, l) ! erf(mu r12)/r12 : comes from Lapl
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grad_lapl += ao_non_hermit_term_chemist(k,i,l,j) ! \grad u(r12) . grad
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new = tc_grad_and_lapl_ao(k,i,l,j)
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new += get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
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contrib = dabs(new - grad_lapl)
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if(dabs(grad_lapl).gt.1.d-12)then
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count_n += 1.d0
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accu_relat += 2.0d0 * contrib/dabs(grad_lapl+new)
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endif
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if(contrib.gt.1.d-10)then
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print*,i,j,k,l
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print*,grad_lapl,new,contrib
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print*,2.0d0*contrib/dabs(grad_lapl+new+1.d-12)
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endif
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accu += contrib
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu/count_n
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print*,'accu/rel = ',accu_relat/count_n
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end
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subroutine routine_grad_squared
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implicit none
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integer :: i,j,k,l
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double precision :: grad_squared, get_ao_tc_sym_two_e_pot,new,accu,contrib
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double precision :: count_n,accu_relat
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! !!!!!!!!!!!!!!!!!!!!! WARNING
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! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(n_max_fit_slat:n_max_fit_slat+1) = 0. to cancel exp(-'mu*r12)^2)
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accu = 0.d0
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accu_relat = 0.d0
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count_n = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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grad_squared = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
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new = tc_grad_square_ao(k,i,l,j)
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contrib = dabs(new - grad_squared)
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if(dabs(grad_squared).gt.1.d-12)then
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count_n += 1.d0
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accu_relat += 2.0d0 * contrib/dabs(grad_squared+new)
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endif
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if(contrib.gt.1.d-10)then
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print*,i,j,k,l
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print*,grad_squared,new,contrib
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print*,2.0d0*contrib/dabs(grad_squared+new+1.d-12)
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endif
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accu += contrib
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu/count_n
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print*,'accu/rel = ',accu_relat/count_n
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end
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subroutine routine_fit
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implicit none
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integer :: i,nx
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double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
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nx = 500
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xmax = 5.d0
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dx = xmax/dble(nx)
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x = 0.d0
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print*,'coucou',mu_erf
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do i = 1, nx
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write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
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x += dx
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enddo
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end
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