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QuantumPackage/src/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f
eginer 4472a6d9be non_h_ints compiles
2023-02-06 19:00:35 +01:00

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! ---
BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
BEGIN_DOC
!
! j1b_gauss_nonherm(i,j) = \langle \chi_j | - grad \tau_{1b} \cdot grad | \chi_i \rangle
!
END_DOC
implicit none
integer :: num_A, num_B
integer :: power_A(3), power_B(3)
integer :: i, j, k, l, m
double precision :: alpha, beta, gama, coef
double precision :: A_center(3), B_center(3), C_center(3)
double precision :: c1, c
integer :: dim1
double precision :: overlap_y, d_a_2, overlap_z, overlap
double precision :: int_gauss_deriv
PROVIDE j1b_type j1b_pen j1b_coeff
! --------------------------------------------------------------------------------
! -- Dummy call to provide everything
dim1 = 100
A_center(:) = 0.d0
B_center(:) = 1.d0
alpha = 1.d0
beta = 0.1d0
power_A(:) = 1
power_B(:) = 0
call overlap_gaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
, overlap_y, d_a_2, overlap_z, overlap, dim1 )
! --------------------------------------------------------------------------------
j1b_gauss_nonherm(1:ao_num,1:ao_num) = 0.d0
if(j1b_type .eq. 1) then
! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, &
!$OMP A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, c1, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_pen, j1b_gauss_nonherm)
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3) = ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l = 1, ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k = 1, nucl_num
gama = j1b_pen(k)
C_center(1:3) = nucl_coord(k,1:3)
! \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
c1 = int_gauss_deriv( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
c = c + 2.d0 * gama * c1
enddo
j1b_gauss_nonherm(i,j) = j1b_gauss_nonherm(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
elseif(j1b_type .eq. 2) then
! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef, &
!$OMP A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, c1, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_pen, j1b_gauss_nonherm, &
!$OMP j1b_coeff)
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3) = ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l = 1, ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k = 1, nucl_num
gama = j1b_pen (k)
coef = j1b_coeff(k)
C_center(1:3) = nucl_coord(k,1:3)
! \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
c1 = int_gauss_deriv( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
c = c + 2.d0 * gama * coef * c1
enddo
j1b_gauss_nonherm(i,j) = j1b_gauss_nonherm(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
END_PROVIDER
!_____________________________________________________________________________________________________________
!
! < XA | exp[-gama r_C^2] r_C \cdot grad | XB >
!
double precision function int_gauss_deriv(A_center, B_center, C_center, power_A, power_B, alpha, beta, gama)
! for max_dim
include 'constants.include.F'
implicit none
double precision, intent(in) :: A_center(3), B_center(3), C_center(3)
integer , intent(in) :: power_A(3), power_B(3)
double precision, intent(in) :: alpha, beta, gama
integer :: i, power_C, dim1
integer :: iorder(3), power_D(3)
double precision :: AB_expo
double precision :: fact_AB, center_AB(3), pol_AB(0:max_dim,3)
double precision :: cx, cy, cz
double precision :: overlap_gaussian_x
dim1 = 100
int_gauss_deriv = 0.d0
! ===============
! term I:
! \partial_x
! ===============
if( power_B(1) .ge. 1 ) then
power_D(1) = power_B(1) - 1
power_D(2) = power_B(2)
power_D(3) = power_B(3)
call give_explicit_poly_and_gaussian( pol_AB, center_AB, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_D, A_center, B_center, dim1)
power_C = 1
cx = 0.d0
do i = 0, iorder(1)
cx = cx + pol_AB(i,1) * overlap_gaussian_x( center_AB(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cy = 0.d0
do i = 0, iorder(2)
cy = cy + pol_AB(i,2) * overlap_gaussian_x( center_AB(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cz = 0.d0
do i = 0, iorder(3)
cz = cz + pol_AB(i,3) * overlap_gaussian_x( center_AB(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_deriv = int_gauss_deriv + fact_AB * dble(power_B(1)) * cx * cy * cz
endif
! ===============
power_D(1) = power_B(1) + 1
power_D(2) = power_B(2)
power_D(3) = power_B(3)
call give_explicit_poly_and_gaussian( pol_AB, center_AB, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_D, A_center, B_center, dim1)
power_C = 1
cx = 0.d0
do i = 0, iorder(1)
cx = cx + pol_AB(i,1) * overlap_gaussian_x( center_AB(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cy = 0.d0
do i = 0, iorder(2)
cy = cy + pol_AB(i,2) * overlap_gaussian_x( center_AB(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cz = 0.d0
do i = 0, iorder(3)
cz = cz + pol_AB(i,3) * overlap_gaussian_x( center_AB(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_deriv = int_gauss_deriv - 2.d0 * beta * fact_AB * cx * cy * cz
! ===============
! ===============
! ===============
! term II:
! \partial_y
! ===============
if( power_B(2) .ge. 1 ) then
power_D(1) = power_B(1)
power_D(2) = power_B(2) - 1
power_D(3) = power_B(3)
call give_explicit_poly_and_gaussian( pol_AB, center_AB, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_D, A_center, B_center, dim1)
power_C = 0
cx = 0.d0
do i = 0, iorder(1)
cx = cx + pol_AB(i,1) * overlap_gaussian_x( center_AB(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 1
cy = 0.d0
do i = 0, iorder(2)
cy = cy + pol_AB(i,2) * overlap_gaussian_x( center_AB(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cz = 0.d0
do i = 0, iorder(3)
cz = cz + pol_AB(i,3) * overlap_gaussian_x( center_AB(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_deriv = int_gauss_deriv + fact_AB * dble(power_B(2)) * cx * cy * cz
endif
! ===============
power_D(1) = power_B(1)
power_D(2) = power_B(2) + 1
power_D(3) = power_B(3)
call give_explicit_poly_and_gaussian( pol_AB, center_AB, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_D, A_center, B_center, dim1)
power_C = 0
cx = 0.d0
do i = 0, iorder(1)
cx = cx + pol_AB(i,1) * overlap_gaussian_x( center_AB(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 1
cy = 0.d0
do i = 0, iorder(2)
cy = cy + pol_AB(i,2) * overlap_gaussian_x( center_AB(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cz = 0.d0
do i = 0, iorder(3)
cz = cz + pol_AB(i,3) * overlap_gaussian_x( center_AB(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_deriv = int_gauss_deriv - 2.d0 * beta * fact_AB * cx * cy * cz
! ===============
! ===============
! ===============
! term III:
! \partial_z
! ===============
if( power_B(3) .ge. 1 ) then
power_D(1) = power_B(1)
power_D(2) = power_B(2)
power_D(3) = power_B(3) - 1
call give_explicit_poly_and_gaussian( pol_AB, center_AB, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_D, A_center, B_center, dim1)
power_C = 0
cx = 0.d0
do i = 0, iorder(1)
cx = cx + pol_AB(i,1) * overlap_gaussian_x( center_AB(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cy = 0.d0
do i = 0, iorder(2)
cy = cy + pol_AB(i,2) * overlap_gaussian_x( center_AB(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 1
cz = 0.d0
do i = 0, iorder(3)
cz = cz + pol_AB(i,3) * overlap_gaussian_x( center_AB(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_deriv = int_gauss_deriv + fact_AB * dble(power_B(3)) * cx * cy * cz
endif
! ===============
power_D(1) = power_B(1)
power_D(2) = power_B(2)
power_D(3) = power_B(3) + 1
call give_explicit_poly_and_gaussian( pol_AB, center_AB, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_D, A_center, B_center, dim1)
power_C = 0
cx = 0.d0
do i = 0, iorder(1)
cx = cx + pol_AB(i,1) * overlap_gaussian_x( center_AB(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 0
cy = 0.d0
do i = 0, iorder(2)
cy = cy + pol_AB(i,2) * overlap_gaussian_x( center_AB(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
power_C = 1
cz = 0.d0
do i = 0, iorder(3)
cz = cz + pol_AB(i,3) * overlap_gaussian_x( center_AB(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_deriv = int_gauss_deriv - 2.d0 * beta * fact_AB * cx * cy * cz
! ===============
! ===============
return
end function int_gauss_deriv
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________
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