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102 lines
4.0 KiB
Fortran
102 lines
4.0 KiB
Fortran
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double precision function exp_dl(x,n)
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implicit none
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double precision, intent(in) :: x
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integer , intent(in) :: n
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integer :: i
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exp_dl = 1.d0
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do i = 1, n
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exp_dl += fact_inv(i) * x**dble(i)
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enddo
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end
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subroutine exp_dl_rout(x,n, array)
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implicit none
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double precision, intent(in) :: x
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integer , intent(in) :: n
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double precision, intent(out):: array(0:n)
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integer :: i
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double precision :: accu
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accu = 1.d0
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array(0) = 1.d0
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do i = 1, n
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accu += fact_inv(i) * x**dble(i)
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array(i) = accu
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enddo
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end
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subroutine exp_dl_ovlp_stg_phi_ij(zeta,D_center,gam,delta,A_center,B_center,power_A,power_B,alpha,beta,n_taylor,array_ints,integral_taylor,exponent_exp)
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BEGIN_DOC
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! Computes the following integrals :
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!
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! .. math::
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!
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! array(i) = \int dr EXP{exponent_exp * [exp(-gam*i (r - D)) exp(-delta*i * (r -D)^2)] (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )
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!
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!
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! and gives back the Taylor expansion of the exponential in integral_taylor
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END_DOC
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implicit none
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double precision, intent(in) :: zeta ! prefactor of the argument of the exp(-zeta*x)
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integer, intent(in) :: n_taylor ! order of the Taylor expansion of the exponential
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double precision, intent(in) :: D_center(3), gam ! pure Slater "D" in r-r_D
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double precision, intent(in) :: delta ! gaussian in r-r_D
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double precision, intent(in) :: A_center(3),B_center(3),alpha,beta ! gaussian/polynoms "A" and "B"
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double precision, intent(in) :: exponent_exp
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integer, intent(in) :: power_A(3),power_B(3)
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double precision, intent(out) :: array_ints(0:n_taylor),integral_taylor
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integer :: i,dim1
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double precision :: delta_exp,gam_exp,ovlp_stg_gauss_int_phi_ij
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double precision :: overlap_x,overlap_y,overlap_z,overlap
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dim1=100
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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array_ints(0) = overlap
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integral_taylor = array_ints(0)
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do i = 1, n_taylor
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delta_exp = dble(i) * delta
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gam_exp = dble(i) * gam
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array_ints(i) = ovlp_stg_gauss_int_phi_ij(D_center,gam_exp,delta_exp,A_center,B_center,power_A,power_B,alpha,beta)
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integral_taylor += (-zeta*exponent_exp)**dble(i) * fact_inv(i) * array_ints(i)
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enddo
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end
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subroutine exp_dl_erf_stg_phi_ij(zeta,D_center,gam,delta,A_center,B_center,power_A,power_B,alpha,beta,C_center,mu,n_taylor,array_ints,integral_taylor)
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BEGIN_DOC
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! Computes the following integrals :
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!
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! .. math::
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!
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! array(i) = \int dr exp(-gam*i (r - D)) exp(-delta*i * (r -D)^2) (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )
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! \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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!
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! and gives back the Taylor expansion of the exponential in integral_taylor
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END_DOC
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implicit none
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integer, intent(in) :: n_taylor ! order of the Taylor expansion of the exponential
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double precision, intent(in) :: zeta ! prefactor of the argument of the exp(-zeta*x)
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double precision, intent(in) :: D_center(3), gam ! pure Slater "D" in r-r_D
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double precision, intent(in) :: delta ! gaussian in r-r_D
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double precision, intent(in) :: C_center(3),mu ! coulomb center "C" and "mu" in the erf(mu*x)/x function
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double precision, intent(in) :: A_center(3),B_center(3),alpha,beta ! gaussian/polynoms "A" and "B"
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integer, intent(in) :: power_A(3),power_B(3)
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double precision, intent(out) :: array_ints(0:n_taylor),integral_taylor
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integer :: i,dim1
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double precision :: delta_exp,gam_exp,NAI_pol_mult_erf,erf_mu_stg_gauss_int_phi_ij
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dim1=100
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array_ints(0) = NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_max_integrals,mu)
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integral_taylor = array_ints(0)
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do i = 1, n_taylor
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delta_exp = dble(i) * delta
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gam_exp = dble(i) * gam
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array_ints(i) = erf_mu_stg_gauss_int_phi_ij(D_center,gam_exp,delta_exp,A_center,B_center,power_A,power_B,alpha,beta,C_center,mu)
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integral_taylor += (-zeta)**dble(i) * fact_inv(i) * array_ints(i)
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enddo
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end
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