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https://github.com/QuantumPackage/qp2.git
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427 lines
13 KiB
Fortran
427 lines
13 KiB
Fortran
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! ---
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subroutine overlap_gauss_xyz_r12_ao(D_center,delta,i,j,gauss_ints)
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implicit none
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BEGIN_DOC
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! gauss_ints(m) = \int dr AO_i(r) AO_j(r) x/y/z e^{-delta |r-D_center|^2}
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!
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! with m == 1 ==> x, m == 2 ==> y, m == 3 ==> z
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END_DOC
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integer, intent(in) :: i,j
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double precision, intent(in) :: D_center(3), delta
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double precision, intent(out) :: gauss_ints(3)
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integer :: num_a,num_b,power_A(3), power_B(3),l,k,m
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double precision :: A_center(3), B_center(3),overlap_gauss_r12,alpha,beta,gauss_ints_tmp(3)
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gauss_ints = 0.d0
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if(ao_overlap_abs(j,i).lt.1.d-12)then
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return
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endif
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num_A = ao_nucl(i)
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power_A(1:3)= ao_power(i,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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num_B = ao_nucl(j)
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power_B(1:3)= ao_power(j,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(i)
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alpha = ao_expo_ordered_transp(l,i)
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do k=1,ao_prim_num(j)
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beta = ao_expo_ordered_transp(k,j)
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call overlap_gauss_xyz_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta,gauss_ints_tmp)
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do m = 1, 3
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gauss_ints(m) += gauss_ints_tmp(m) * ao_coef_normalized_ordered_transp(l,i) &
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* ao_coef_normalized_ordered_transp(k,j)
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enddo
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enddo
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enddo
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end
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double precision function overlap_gauss_xyz_r12_ao_specific(D_center,delta,i,j,mx)
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implicit none
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BEGIN_DOC
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! \int dr AO_i(r) AO_j(r) x/y/z e^{-delta |r-D_center|^2}
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!
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! with mx == 1 ==> x, mx == 2 ==> y, mx == 3 ==> z
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END_DOC
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integer, intent(in) :: i,j,mx
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double precision, intent(in) :: D_center(3), delta
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integer :: num_a,num_b,power_A(3), power_B(3),l,k
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double precision :: gauss_int
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double precision :: A_center(3), B_center(3),overlap_gauss_r12,alpha,beta
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double precision :: overlap_gauss_xyz_r12_specific
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overlap_gauss_xyz_r12_ao_specific = 0.d0
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if(ao_overlap_abs(j,i).lt.1.d-12)then
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return
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endif
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num_A = ao_nucl(i)
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power_A(1:3)= ao_power(i,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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num_B = ao_nucl(j)
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power_B(1:3)= ao_power(j,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(i)
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alpha = ao_expo_ordered_transp(l,i)
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do k=1,ao_prim_num(j)
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beta = ao_expo_ordered_transp(k,j)
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gauss_int = overlap_gauss_xyz_r12_specific(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta,mx)
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overlap_gauss_xyz_r12_ao_specific = gauss_int * ao_coef_normalized_ordered_transp(l,i) &
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* ao_coef_normalized_ordered_transp(k,j)
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enddo
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enddo
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end
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subroutine overlap_gauss_r12_all_ao(D_center,delta,aos_ints)
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implicit none
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double precision, intent(in) :: D_center(3), delta
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double precision, intent(out):: aos_ints(ao_num,ao_num)
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integer :: num_a,num_b,power_A(3), power_B(3),l,k,i,j
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double precision :: A_center(3), B_center(3),overlap_gauss_r12,alpha,beta,analytical_j
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aos_ints = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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if(ao_overlap_abs(j,i).lt.1.d-12)cycle
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num_A = ao_nucl(i)
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power_A(1:3)= ao_power(i,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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num_B = ao_nucl(j)
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power_B(1:3)= ao_power(j,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(i)
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alpha = ao_expo_ordered_transp(l,i)
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do k=1,ao_prim_num(j)
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beta = ao_expo_ordered_transp(k,j)
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analytical_j = overlap_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta)
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aos_ints(j,i) += analytical_j * ao_coef_normalized_ordered_transp(l,i) &
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* ao_coef_normalized_ordered_transp(k,j)
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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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! ---
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! TODO :: PUT CYCLES IN LOOPS
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double precision function overlap_gauss_r12_ao(D_center, delta, i, j)
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BEGIN_DOC
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! \int dr AO_i(r) AO_j(r) e^{-delta |r-D_center|^2}
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END_DOC
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implicit none
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integer, intent(in) :: i, j
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double precision, intent(in) :: D_center(3), delta
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integer :: power_A(3), power_B(3), l, k
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double precision :: A_center(3), B_center(3), alpha, beta, coef, coef1, analytical_j
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double precision, external :: overlap_gauss_r12
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overlap_gauss_r12_ao = 0.d0
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if(ao_overlap_abs(j,i).lt.1.d-12) then
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return
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endif
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power_A(1:3) = ao_power(i,1:3)
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power_B(1:3) = ao_power(j,1:3)
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A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
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B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
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do l = 1, ao_prim_num(i)
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alpha = ao_expo_ordered_transp (l,i)
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coef1 = ao_coef_normalized_ordered_transp(l,i)
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do k = 1, ao_prim_num(j)
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beta = ao_expo_ordered_transp(k,j)
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coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
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if(dabs(coef) .lt. 1d-12) cycle
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analytical_j = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
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overlap_gauss_r12_ao += coef * analytical_j
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enddo
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enddo
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end function overlap_gauss_r12_ao
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! --
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double precision function overlap_abs_gauss_r12_ao(D_center, delta, i, j)
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BEGIN_DOC
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! \int dr AO_i(r) AO_j(r) e^{-delta |r-D_center|^2}
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END_DOC
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implicit none
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integer, intent(in) :: i, j
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double precision, intent(in) :: D_center(3), delta
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integer :: power_A(3), power_B(3), l, k
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double precision :: A_center(3), B_center(3), alpha, beta, coef, coef1, analytical_j
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double precision, external :: overlap_abs_gauss_r12
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overlap_abs_gauss_r12_ao = 0.d0
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if(ao_overlap_abs(j,i).lt.1.d-12) then
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return
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endif
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power_A(1:3) = ao_power(i,1:3)
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power_B(1:3) = ao_power(j,1:3)
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A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
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B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
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do l = 1, ao_prim_num(i)
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alpha = ao_expo_ordered_transp (l,i)
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coef1 = ao_coef_normalized_ordered_transp(l,i)
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do k = 1, ao_prim_num(j)
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beta = ao_expo_ordered_transp(k,j)
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coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
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if(dabs(coef) .lt. 1d-12) cycle
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analytical_j = overlap_abs_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
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overlap_abs_gauss_r12_ao += dabs(coef * analytical_j)
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enddo
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enddo
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end function overlap_gauss_r12_ao
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! --
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subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
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BEGIN_DOC
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!
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! \int dr AO_i(r) AO_j(r) e^{-delta |r-D_center|^2}
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!
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! n_points: nb of integrals <= min(LD_D, LD_resv)
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!
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END_DOC
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implicit none
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integer, intent(in) :: i, j, LD_D, LD_resv, n_points
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double precision, intent(in) :: D_center(LD_D,3), delta
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double precision, intent(out) :: resv(LD_resv)
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integer :: ipoint
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integer :: power_A(3), power_B(3), l, k
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double precision :: A_center(3), B_center(3), alpha, beta, coef, coef1
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double precision, allocatable :: analytical_j(:)
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resv(:) = 0.d0
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if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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return
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endif
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power_A(1:3) = ao_power(i,1:3)
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power_B(1:3) = ao_power(j,1:3)
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A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
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B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
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allocate(analytical_j(n_points))
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do l = 1, ao_prim_num(i)
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alpha = ao_expo_ordered_transp (l,i)
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coef1 = ao_coef_normalized_ordered_transp(l,i)
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do k = 1, ao_prim_num(j)
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beta = ao_expo_ordered_transp(k,j)
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coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
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if(dabs(coef) .lt. 1d-12) cycle
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call overlap_gauss_r12_v(D_center, LD_D, delta, A_center, B_center, power_A, power_B, alpha, beta, analytical_j, n_points, n_points)
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do ipoint = 1, n_points
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resv(ipoint) = resv(ipoint) + coef * analytical_j(ipoint)
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enddo
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enddo
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enddo
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deallocate(analytical_j)
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end subroutine overlap_gauss_r12_ao_v
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! ---
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double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center, delta, i, j)
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BEGIN_DOC
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!
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! \int dr AO_i(r) AO_j(r) e^{-beta |r-B_center^2|} e^{-delta |r-D_center|^2}
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!
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END_DOC
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implicit none
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integer, intent(in) :: i, j
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double precision, intent(in) :: B_center(3), beta, D_center(3), delta
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integer :: power_A1(3), power_A2(3), l, k
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double precision :: A1_center(3), A2_center(3), alpha1, alpha2, coef1, coef12, analytical_j
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double precision :: G_center(3), gama, fact_g, gama_inv
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double precision, external :: overlap_gauss_r12, overlap_gauss_r12_ao
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if(beta .lt. 1d-10) then
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overlap_gauss_r12_ao_with1s = overlap_gauss_r12_ao(D_center, delta, i, j)
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return
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endif
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overlap_gauss_r12_ao_with1s = 0.d0
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if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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return
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endif
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! e^{-beta |r-B_center^2|} e^{-delta |r-D_center|^2} = fact_g e^{-gama |r - G|^2}
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gama = beta + delta
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gama_inv = 1.d0 / gama
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G_center(1) = (beta * B_center(1) + delta * D_center(1)) * gama_inv
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G_center(2) = (beta * B_center(2) + delta * D_center(2)) * gama_inv
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G_center(3) = (beta * B_center(3) + delta * D_center(3)) * gama_inv
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fact_g = beta * delta * gama_inv * ( (B_center(1) - D_center(1)) * (B_center(1) - D_center(1)) &
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+ (B_center(2) - D_center(2)) * (B_center(2) - D_center(2)) &
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+ (B_center(3) - D_center(3)) * (B_center(3) - D_center(3)) )
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if(fact_g .gt. 10d0) return
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fact_g = dexp(-fact_g)
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! ---
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power_A1(1:3) = ao_power(i,1:3)
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power_A2(1:3) = ao_power(j,1:3)
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A1_center(1:3) = nucl_coord(ao_nucl(i),1:3)
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A2_center(1:3) = nucl_coord(ao_nucl(j),1:3)
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do l = 1, ao_prim_num(i)
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alpha1 = ao_expo_ordered_transp (l,i)
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coef1 = fact_g * ao_coef_normalized_ordered_transp(l,i)
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if(dabs(coef1) .lt. 1d-12) cycle
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do k = 1, ao_prim_num(j)
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alpha2 = ao_expo_ordered_transp (k,j)
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coef12 = coef1 * ao_coef_normalized_ordered_transp(k,j)
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if(dabs(coef12) .lt. 1d-12) cycle
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analytical_j = overlap_gauss_r12(G_center, gama, A1_center, A2_center, power_A1, power_A2, alpha1, alpha2)
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overlap_gauss_r12_ao_with1s += coef12 * analytical_j
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enddo
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enddo
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end function overlap_gauss_r12_ao_with1s
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! ---
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subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
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BEGIN_DOC
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!
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! \int dr AO_i(r) AO_j(r) e^{-beta |r-B_center^2|} e^{-delta |r-D_center|^2}
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! using an array of D_centers.
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!
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END_DOC
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implicit none
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integer, intent(in) :: i, j, n_points, LD_D, LD_resv
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double precision, intent(in) :: B_center(3), beta, D_center(LD_D,3), delta
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double precision, intent(out) :: resv(LD_resv)
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integer :: ipoint
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integer :: power_A1(3), power_A2(3), l, k
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double precision :: A1_center(3), A2_center(3), alpha1, alpha2, coef1
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double precision :: coef12, coef12f
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double precision :: gama, gama_inv
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double precision :: bg, dg, bdg
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double precision, allocatable :: fact_g(:), G_center(:,:), analytical_j(:)
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|
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if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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|
|
return
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|
|
endif
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|
|
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ASSERT(beta .gt. 0.d0)
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|
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if(beta .lt. 1d-10) then
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call overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
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|
|
return
|
||
|
|
endif
|
||
|
|
|
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|
|
resv(:) = 0.d0
|
||
|
|
|
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|
|
! e^{-beta |r-B_center^2|} e^{-delta |r-D_center|^2} = fact_g e^{-gama |r - G|^2}
|
||
|
|
|
||
|
|
gama = beta + delta
|
||
|
|
gama_inv = 1.d0 / gama
|
||
|
|
|
||
|
|
power_A1(1:3) = ao_power(i,1:3)
|
||
|
|
power_A2(1:3) = ao_power(j,1:3)
|
||
|
|
|
||
|
|
A1_center(1:3) = nucl_coord(ao_nucl(i),1:3)
|
||
|
|
A2_center(1:3) = nucl_coord(ao_nucl(j),1:3)
|
||
|
|
|
||
|
|
allocate(fact_g(n_points), G_center(n_points,3), analytical_j(n_points))
|
||
|
|
|
||
|
|
bg = beta * gama_inv
|
||
|
|
dg = delta * gama_inv
|
||
|
|
bdg = bg * delta
|
||
|
|
|
||
|
|
do ipoint = 1, n_points
|
||
|
|
|
||
|
|
G_center(ipoint,1) = bg * B_center(1) + dg * D_center(ipoint,1)
|
||
|
|
G_center(ipoint,2) = bg * B_center(2) + dg * D_center(ipoint,2)
|
||
|
|
G_center(ipoint,3) = bg * B_center(3) + dg * D_center(ipoint,3)
|
||
|
|
fact_g(ipoint) = bdg * ( (B_center(1) - D_center(ipoint,1)) * (B_center(1) - D_center(ipoint,1)) &
|
||
|
|
+ (B_center(2) - D_center(ipoint,2)) * (B_center(2) - D_center(ipoint,2)) &
|
||
|
|
+ (B_center(3) - D_center(ipoint,3)) * (B_center(3) - D_center(ipoint,3)) )
|
||
|
|
|
||
|
|
if(fact_g(ipoint) < 10d0) then
|
||
|
|
fact_g(ipoint) = dexp(-fact_g(ipoint))
|
||
|
|
else
|
||
|
|
fact_g(ipoint) = 0.d0
|
||
|
|
endif
|
||
|
|
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do l = 1, ao_prim_num(i)
|
||
|
|
alpha1 = ao_expo_ordered_transp (l,i)
|
||
|
|
coef1 = ao_coef_normalized_ordered_transp(l,i)
|
||
|
|
|
||
|
|
do k = 1, ao_prim_num(j)
|
||
|
|
alpha2 = ao_expo_ordered_transp (k,j)
|
||
|
|
coef12 = coef1 * ao_coef_normalized_ordered_transp(k,j)
|
||
|
|
if(dabs(coef12) .lt. 1d-12) cycle
|
||
|
|
|
||
|
|
call overlap_gauss_r12_v(G_center, n_points, gama, A1_center, A2_center, power_A1, power_A2, alpha1, alpha2, analytical_j, n_points, n_points)
|
||
|
|
|
||
|
|
do ipoint = 1, n_points
|
||
|
|
coef12f = coef12 * fact_g(ipoint)
|
||
|
|
resv(ipoint) += coef12f * analytical_j(ipoint)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
deallocate(fact_g, G_center, analytical_j)
|
||
|
|
|
||
|
|
end subroutine overlap_gauss_r12_ao_with1s_v
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|