mirror of
https://github.com/QuantumPackage/qp2.git
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304 lines
9.9 KiB
Fortran
304 lines
9.9 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
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BEGIN_DOC
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!
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! :math:`\langle \chi_A | -0.5 \Delta \tau_{1b} | \chi_B \rangle`
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!
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END_DOC
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implicit none
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integer :: num_A, num_B
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integer :: power_A(3), power_B(3)
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integer :: i, j, k, l, m
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double precision :: alpha, beta, gama, coef
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double precision :: A_center(3), B_center(3), C_center(3)
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double precision :: c1, c2, c
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integer :: dim1
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double precision :: overlap_y, d_a_2, overlap_z, overlap
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double precision :: int_gauss_r0, int_gauss_r2
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PROVIDE j1b_type j1b_pen j1b_coeff
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! --------------------------------------------------------------------------------
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! -- Dummy call to provide everything
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dim1 = 100
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A_center(:) = 0.d0
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B_center(:) = 1.d0
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alpha = 1.d0
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beta = 0.1d0
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power_A(:) = 1
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power_B(:) = 0
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call overlap_gaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
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, overlap_y, d_a_2, overlap_z, overlap, dim1 )
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! --------------------------------------------------------------------------------
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j1b_gauss_hermI(1:ao_num,1:ao_num) = 0.d0
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if(j1b_type .eq. 1) then
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! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, &
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!$OMP A_center, B_center, C_center, power_A, power_B, &
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!$OMP num_A, num_B, c1, c2, c) &
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!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
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!$OMP ao_power, ao_nucl, nucl_coord, &
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!$OMP ao_coef_normalized_ordered_transp, &
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!$OMP nucl_num, j1b_pen, j1b_gauss_hermI)
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!$OMP DO SCHEDULE (dynamic)
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do j = 1, ao_num
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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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do i = 1, ao_num
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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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c = 0.d0
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do k = 1, nucl_num
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gama = j1b_pen(k)
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C_center(1:3) = nucl_coord(k,1:3)
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! < XA | exp[-gama r_C^2] | XB >
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c1 = int_gauss_r0( A_center, B_center, C_center &
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, power_A, power_B, alpha, beta, gama )
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! < XA | r_A^2 exp[-gama r_C^2] | XB >
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c2 = int_gauss_r2( A_center, B_center, C_center &
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, power_A, power_B, alpha, beta, gama )
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c = c + 3.d0 * gama * c1 - 2.d0 * gama * gama * c2
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enddo
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j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j) &
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+ ao_coef_normalized_ordered_transp(l,j) &
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* ao_coef_normalized_ordered_transp(m,i) * c
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif(j1b_type .eq. 2) then
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! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef, &
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!$OMP A_center, B_center, C_center, power_A, power_B, &
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!$OMP num_A, num_B, c1, c2, c) &
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!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
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!$OMP ao_power, ao_nucl, nucl_coord, &
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!$OMP ao_coef_normalized_ordered_transp, &
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!$OMP nucl_num, j1b_pen, j1b_gauss_hermI, &
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!$OMP j1b_coeff)
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!$OMP DO SCHEDULE (dynamic)
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do j = 1, ao_num
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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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do i = 1, ao_num
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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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c = 0.d0
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do k = 1, nucl_num
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gama = j1b_pen (k)
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coef = j1b_coeff(k)
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C_center(1:3) = nucl_coord(k,1:3)
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! < XA | exp[-gama r_C^2] | XB >
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c1 = int_gauss_r0( A_center, B_center, C_center &
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, power_A, power_B, alpha, beta, gama )
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! < XA | r_A^2 exp[-gama r_C^2] | XB >
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c2 = int_gauss_r2( A_center, B_center, C_center &
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, power_A, power_B, alpha, beta, gama )
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c = c + 3.d0 * gama * coef * c1 - 2.d0 * gama * gama * coef * c2
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enddo
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j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j) &
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+ ao_coef_normalized_ordered_transp(l,j) &
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* ao_coef_normalized_ordered_transp(m,i) * c
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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END_PROVIDER
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!_____________________________________________________________________________________________________________
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!
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! < XA | exp[-gama r_C^2] | XB >
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!
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double precision function int_gauss_r0(A_center, B_center, C_center, power_A, power_B, alpha, beta, gama)
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! for max_dim
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include 'constants.include.F'
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implicit none
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integer , intent(in) :: power_A(3), power_B(3)
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double precision, intent(in) :: A_center(3), B_center(3), C_center(3)
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double precision, intent(in) :: alpha, beta, gama
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integer :: i, power_C, dim1
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integer :: iorder(3)
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integer :: nmax
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double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
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double precision :: cx, cy, cz
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double precision :: overlap_gaussian_x
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dim1 = 100
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! P_AB(0:max_dim,3) polynomial
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! AB_center(3) new center
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! AB_expo new exponent
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! fact_AB constant factor
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! iorder(3) i_order(i) = order of the polynomials
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call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
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, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
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if( fact_AB .lt. 1d-20 ) then
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int_gauss_r0 = 0.d0
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return
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endif
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power_C = 0
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cx = 0.d0
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do i = 0, iorder(1)
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cx = cx + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
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enddo
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cy = 0.d0
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do i = 0, iorder(2)
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cy = cy + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
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enddo
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cz = 0.d0
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do i = 0, iorder(3)
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cz = cz + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
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enddo
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int_gauss_r0 = fact_AB * cx * cy * cz
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return
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end function int_gauss_r0
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!_____________________________________________________________________________________________________________
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!_____________________________________________________________________________________________________________
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!_____________________________________________________________________________________________________________
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!
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! < XA | r_C^2 exp[-gama r_C^2] | XB >
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!
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double precision function int_gauss_r2(A_center, B_center, C_center, power_A, power_B, alpha, beta, gama)
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! for max_dim
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include 'constants.include.F'
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implicit none
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integer, intent(in) :: power_A(3), power_B(3)
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double precision, intent(in) :: A_center(3), B_center(3), C_center(3)
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double precision, intent(in) :: alpha, beta, gama
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integer :: i, power_C, dim1
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integer :: iorder(3)
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double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
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double precision :: cx0, cy0, cz0, cx, cy, cz
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double precision :: int_tmp
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double precision :: overlap_gaussian_x
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dim1 = 100
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! P_AB(0:max_dim,3) polynomial centered on AB_center
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! AB_center(3) new center
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! AB_expo new exponent
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! fact_AB constant factor
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! iorder(3) i_order(i) = order of the polynomials
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call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
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, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
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! <<<
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! to avoid multi-evaluation
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power_C = 0
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cx0 = 0.d0
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do i = 0, iorder(1)
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cx0 = cx0 + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
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enddo
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cy0 = 0.d0
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do i = 0, iorder(2)
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cy0 = cy0 + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
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enddo
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cz0 = 0.d0
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do i = 0, iorder(3)
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cz0 = cz0 + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
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enddo
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! >>>
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int_tmp = 0.d0
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power_C = 2
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! ( x - XC)^2
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cx = 0.d0
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do i = 0, iorder(1)
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cx = cx + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
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enddo
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int_tmp += cx * cy0 * cz0
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! ( y - YC)^2
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cy = 0.d0
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do i = 0, iorder(2)
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cy = cy + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
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enddo
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int_tmp += cx0 * cy * cz0
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! ( z - ZC)^2
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cz = 0.d0
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do i = 0, iorder(3)
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cz = cz + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
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enddo
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int_tmp += cx0 * cy0 * cz
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int_gauss_r2 = fact_AB * int_tmp
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return
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end function int_gauss_r2
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!_____________________________________________________________________________________________________________
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!_____________________________________________________________________________________________________________
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