151 lines
4.9 KiB
Fortran
151 lines
4.9 KiB
Fortran
subroutine phi_j_erf_mu_r_dxyz_phi(i,j,mu_in, C_center, dxyz_ints)
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implicit none
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BEGIN_DOC
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! dxyz_ints(1/2/3) = int dr phi_i(r) [erf(mu |r - C|)/|r-C|] d/d(x/y/z) phi_i(r)
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END_DOC
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integer, intent(in) :: i,j
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double precision, intent(in) :: mu_in, C_center(3)
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double precision, intent(out):: dxyz_ints(3)
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integer :: num_A,power_A(3), num_b, power_B(3),power_B_tmp(3)
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double precision :: alpha, beta, A_center(3), B_center(3),contrib,NAI_pol_mult_erf,coef,thr
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integer :: n_pt_in,l,m,mm
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thr = 1.d-12
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dxyz_ints = 0.d0
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if(ao_overlap_abs(j,i).lt.thr)then
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return
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endif
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n_pt_in = n_pt_max_integrals
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! j
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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! i
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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coef = ao_coef_normalized_ordered_transp(l,j) * ao_coef_normalized_ordered_transp(m,i)
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if(dabs(coef).lt.thr)cycle
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do mm = 1, 3
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! (d/dx phi_i ) * phi_j
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! d/dx * (x - B_x)^b_x exp(-beta * (x -B_x)^2)= [b_x * (x - B_x)^(b_x - 1) - 2 beta * (x - B_x)^(b_x + 1)] exp(-beta * (x -B_x)^2)
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!
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! first contribution :: b_x (x - B_x)^(b_x-1) :: integral with b_x=>b_x-1 multiplied by b_x
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power_B_tmp = power_B
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power_B_tmp(mm) += -1
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contrib = NAI_pol_mult_erf(A_center,B_center,power_A,power_B_tmp,alpha,beta,C_center,n_pt_in,mu_in)
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dxyz_ints(mm) += contrib * dble(power_B(mm)) * coef
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! second contribution :: - 2 beta * (x - B_x)^(b_x + 1) :: integral with b_x=> b_x+1 multiplied by -2 * beta
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power_B_tmp = power_B
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power_B_tmp(mm) += 1
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contrib = NAI_pol_mult_erf(A_center,B_center,power_A,power_B_tmp,alpha,beta,C_center,n_pt_in,mu_in)
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dxyz_ints(mm) += contrib * (-2.d0 * beta ) * coef
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enddo
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enddo
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enddo
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end
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subroutine phi_j_erf_mu_r_dxyz_phi_bis(i,j,mu_in, C_center, dxyz_ints)
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implicit none
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BEGIN_DOC
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! dxyz_ints(1/2/3) = int dr phi_j(r) [erf(mu |r - C|)/|r-C|] d/d(x/y/z) phi_i(r)
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END_DOC
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integer, intent(in) :: i,j
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double precision, intent(in) :: mu_in, C_center(3)
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double precision, intent(out):: dxyz_ints(3)
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integer :: num_A,power_A(3), num_b, power_B(3),power_B_tmp(3)
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double precision :: alpha, beta, A_center(3), B_center(3),contrib,NAI_pol_mult_erf
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double precision :: thr, coef
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integer :: n_pt_in,l,m,mm,kk
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thr = 1.d-12
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dxyz_ints = 0.d0
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if(ao_overlap_abs(j,i).lt.thr)then
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return
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endif
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n_pt_in = n_pt_max_integrals
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! j == A
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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! i == B
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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dxyz_ints = 0.d0
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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do kk = 1, 2 ! loop over the extra terms induced by the d/dx/y/z * AO(i)
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do mm = 1, 3
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power_B_tmp = power_B
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power_B_tmp(mm) = power_ord_grad_transp(kk,mm,i)
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coef = ao_coef_normalized_ordered_transp(l,j) * ao_coef_ord_grad_transp(kk,mm,m,i)
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if(dabs(coef).lt.thr)cycle
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contrib = NAI_pol_mult_erf(A_center,B_center,power_A,power_B_tmp,alpha,beta,C_center,n_pt_in,mu_in)
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dxyz_ints(mm) += contrib * coef
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enddo
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enddo
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enddo
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enddo
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end
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subroutine phi_j_erf_mu_r_xyz_dxyz_phi(i,j,mu_in, C_center, dxyz_ints)
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implicit none
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BEGIN_DOC
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! dxyz_ints(1/2/3) = int dr phi_j(r) x/y/z [erf(mu |r - C|)/|r-C|] d/d(x/y/z) phi_i(r)
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END_DOC
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integer, intent(in) :: i,j
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double precision, intent(in) :: mu_in, C_center(3)
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double precision, intent(out):: dxyz_ints(3)
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integer :: num_A,power_A(3), num_b, power_B(3),power_B_tmp(3)
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double precision :: alpha, beta, A_center(3), B_center(3),contrib,NAI_pol_mult_erf
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double precision :: thr, coef
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integer :: n_pt_in,l,m,mm,kk
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thr = 1.d-12
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dxyz_ints = 0.d0
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if(ao_overlap_abs(j,i).lt.thr)then
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return
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endif
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n_pt_in = n_pt_max_integrals
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! j == A
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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! i == B
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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dxyz_ints = 0.d0
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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do kk = 1, 4 ! loop over the extra terms induced by the x/y/z * d dx/y/z AO(i)
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do mm = 1, 3
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power_B_tmp = power_B
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power_B_tmp(mm) = power_ord_xyz_grad_transp(kk,mm,i)
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coef = ao_coef_normalized_ordered_transp(l,j) * ao_coef_ord_xyz_grad_transp(kk,mm,m,i)
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if(dabs(coef).lt.thr)cycle
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contrib = NAI_pol_mult_erf(A_center,B_center,power_A,power_B_tmp,alpha,beta,C_center,n_pt_in,mu_in)
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dxyz_ints(mm) += contrib * coef
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enddo
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enddo
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enddo
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enddo
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end
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