122 lines
4.5 KiB
Fortran
122 lines
4.5 KiB
Fortran
double precision function ovlp_stg_gauss_int_phi_ij(D_center,gam,delta,A_center,B_center,power_A,power_B,alpha,beta)
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BEGIN_DOC
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! Computes the following integral :
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!
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! .. math::
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!
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! \int dr exp(-gam (r - D)) exp(-delta * (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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END_DOC
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implicit none
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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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integer, intent(in) :: power_A(3),power_B(3)
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integer :: i
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double precision :: integral,gama_gauss
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double precision, allocatable :: expos_slat(:)
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allocate(expos_slat(n_max_fit_slat))
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double precision :: overlap_gauss_r12
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ovlp_stg_gauss_int_phi_ij = 0.d0
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call expo_fit_slater_gam(gam,expos_slat)
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do i = 1, n_max_fit_slat
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gama_gauss = expos_slat(i)+delta
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integral = overlap_gauss_r12(D_center,gama_gauss,A_center,B_center,power_A,power_B,alpha,beta)
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ovlp_stg_gauss_int_phi_ij += coef_fit_slat_gauss(i) * integral
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enddo
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end
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double precision function erf_mu_stg_gauss_int_phi_ij(D_center,gam,delta,A_center,B_center,power_A,power_B,alpha,beta,C_center,mu)
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BEGIN_DOC
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! Computes the following integral :
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!
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! .. math::
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!
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! \int dr exp(-gam(r - D)-delta(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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END_DOC
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implicit none
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include 'constants.include.F'
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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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integer :: i
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double precision :: NAI_pol_mult_erf_gauss_r12
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double precision :: integral,gama_gauss
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double precision, allocatable :: expos_slat(:)
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allocate(expos_slat(n_max_fit_slat))
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erf_mu_stg_gauss_int_phi_ij = 0.d0
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call expo_fit_slater_gam(gam,expos_slat)
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do i = 1, n_max_fit_slat
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gama_gauss = expos_slat(i) + delta
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integral = NAI_pol_mult_erf_gauss_r12(D_center,gama_gauss,A_center,B_center,power_A,power_B,alpha,beta,C_center,mu)
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erf_mu_stg_gauss_int_phi_ij += coef_fit_slat_gauss(i) * integral
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enddo
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end
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double precision function overlap_stg_gauss(D_center,gam,A_center,B_center,power_A,power_B,alpha,beta)
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BEGIN_DOC
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! Computes the following integral :
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!
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! .. math::
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!
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! \int dr exp(-gam (r - D)) (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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END_DOC
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implicit none
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double precision, intent(in) :: D_center(3), gam ! pure Slater "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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integer, intent(in) :: power_A(3),power_B(3)
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integer :: i
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double precision :: expos_slat(n_max_fit_slat),integral,delta
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double precision :: overlap_gauss_r12
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overlap_stg_gauss = 0.d0
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call expo_fit_slater_gam(gam,expos_slat)
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do i = 1, n_max_fit_slat
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delta = expos_slat(i)
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integral = overlap_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta)
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overlap_stg_gauss += coef_fit_slat_gauss(i) * integral
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enddo
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end
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double precision function erf_mu_stg_gauss(D_center,gam,A_center,B_center,power_A,power_B,alpha,beta,C_center,mu)
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BEGIN_DOC
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! Computes the following integral :
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!
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! .. math::
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!
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! \int dr exp(-gam(r - D)) (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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END_DOC
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implicit none
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include 'constants.include.F'
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double precision, intent(in) :: D_center(3), gam ! pure Slater "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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integer :: i
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double precision :: expos_slat(n_max_fit_slat),integral,delta
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double precision :: NAI_pol_mult_erf_gauss_r12
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erf_mu_stg_gauss = 0.d0
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call expo_fit_slater_gam(gam,expos_slat)
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do i = 1, n_max_fit_slat
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delta = expos_slat(i)
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integral = NAI_pol_mult_erf_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta,C_center,mu)
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erf_mu_stg_gauss += coef_fit_slat_gauss(i) * integral
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enddo
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end
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