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qp2/src/ao_many_one_e_ints/ao_erf_gauss.irp.f

1114 lines
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Fortran
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added ao_many_one_e_ints/ bi_ortho_mos/
2023-02-06 18:17:56 +01:00
! ---
subroutine phi_j_erf_mu_r_xyz_phi(i,j,mu_in, C_center, xyz_ints)
implicit none
BEGIN_DOC
! xyz_ints(1/2/3) = int dr phi_j(r) [erf(mu |r - C|)/|r-C|] x/y/z phi_i(r)
!
! where phi_i and phi_j are AOs
END_DOC
integer, intent(in) :: i,j
double precision, intent(in) :: mu_in, C_center(3)
double precision, intent(out):: xyz_ints(3)
integer :: num_A,power_A(3), num_b, power_B(3),power_B_tmp(3)
double precision :: alpha, beta, A_center(3), B_center(3),contrib,NAI_pol_mult_erf
integer :: n_pt_in,l,m,mm
xyz_ints = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12)then
return
endif
n_pt_in = n_pt_max_integrals
! j
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
! i
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)
do mm = 1, 3
! (x phi_i ) * phi_j
! x * (x - B_x)^b_x = b_x (x - B_x)^b_x + 1 * (x - B_x)^{b_x+1}
!
! first contribution :: B_x (x - B_x)^b_x :: usual integral multiplied by B_x
power_B_tmp = power_B
contrib = NAI_pol_mult_erf(A_center,B_center,power_A,power_B_tmp,alpha,beta,C_center,n_pt_in,mu_in)
xyz_ints(mm) += contrib * B_center(mm) * ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i)
! second contribution :: 1 * (x - B_x)^(b_x+1) :: integral with b_x=>b_x+1
power_B_tmp(mm) += 1
contrib = NAI_pol_mult_erf(A_center,B_center,power_A,power_B_tmp,alpha,beta,C_center,n_pt_in,mu_in)
xyz_ints(mm) += contrib * 1.d0 * ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i)
enddo
enddo
enddo
end
! ---
double precision function phi_j_erf_mu_r_phi(i, j, mu_in, C_center)
BEGIN_DOC
! phi_j_erf_mu_r_phi = int dr phi_j(r) [erf(mu |r - C|)/|r-C|] phi_i(r)
END_DOC
implicit none
integer, intent(in) :: i,j
double precision, intent(in) :: mu_in, C_center(3)
integer :: num_A, power_A(3), num_b, power_B(3)
integer :: n_pt_in, l, m
double precision :: alpha, beta, A_center(3), B_center(3), contrib
double precision :: NAI_pol_mult_erf
phi_j_erf_mu_r_phi = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
return
endif
n_pt_in = n_pt_max_integrals
! j
num_A = ao_nucl(j)
power_A(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
! i
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)
contrib = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in, mu_in)
phi_j_erf_mu_r_phi += contrib * ao_coef_normalized_ordered_transp(l,j) * ao_coef_normalized_ordered_transp(m,i)
enddo
enddo
end function phi_j_erf_mu_r_phi
! ---
subroutine erfc_mu_gauss_xyz_ij_ao(i, j, mu, C_center, delta, gauss_ints)
implicit none
BEGIN_DOC
! gauss_ints(m) = \int dr exp(-delta (r - C)^2 ) x/y/z * ( 1 - erf(mu |r-r'|))/ |r-r'| * AO_i(r') * AO_j(r')
!
! with m = 1 ==> x, m = 2, m = 3 ==> z
!
! m = 4 ==> no x/y/z
END_DOC
integer, intent(in) :: i,j
double precision, intent(in) :: mu, C_center(3),delta
double precision, intent(out):: gauss_ints(4)
integer :: num_A,power_A(3), num_b, power_B(3)
double precision :: alpha, beta, A_center(3), B_center(3),contrib,NAI_pol_mult_erf
double precision :: xyz_ints(4)
integer :: n_pt_in,l,m,mm
gauss_ints = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12)then
return
endif
n_pt_in = n_pt_max_integrals
! j
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
! i
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
gauss_ints = 0.d0
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)
call erfc_mu_gauss_xyz(C_center,delta,mu,A_center,B_center,power_A,power_B,alpha,beta,n_pt_in,xyz_ints)
do mm = 1, 4
gauss_ints(mm) += xyz_ints(mm) * ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i)
enddo
enddo
enddo
end
! ---
subroutine erf_mu_gauss_ij_ao(i, j, mu, C_center, delta, gauss_ints)
BEGIN_DOC
!
! gauss_ints = \int dr exp(-delta (r - C)^2) * erf(mu |r-C|) / |r-C| * AO_i(r) * AO_j(r)
!
END_DOC
implicit none
integer, intent(in) :: i, j
double precision, intent(in) :: mu, C_center(3), delta
double precision, intent(out) :: gauss_ints
integer :: n_pt_in, l, m
integer :: num_A, power_A(3), num_b, power_B(3)
double precision :: alpha, beta, A_center(3), B_center(3), coef
double precision :: integral
double precision :: erf_mu_gauss
gauss_ints = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
return
endif
n_pt_in = n_pt_max_integrals
! j
num_A = ao_nucl(j)
power_A(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
! i
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)
coef = ao_coef_normalized_ordered_transp(l,j) * ao_coef_normalized_ordered_transp(m,i)
if(dabs(coef) .lt. 1.d-12) cycle
integral = erf_mu_gauss(C_center, delta, mu, A_center, B_center, power_A, power_B, alpha, beta, n_pt_in)
gauss_ints += integral * coef
enddo
enddo
end subroutine erf_mu_gauss_ij_ao
! ---
subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: mu_in, C_center(3)
double precision, intent(out) :: ints(3)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, power_xA(3), m
double precision :: A_center(3), B_center(3), integral, alpha, beta, coef
double precision :: NAI_pol_mult_erf
ints = 0.d0
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do m = 1, 3
power_xA = power_A
! x * phi_i(r) = x * (x-Ax)**ax = (x-Ax)**(ax+1) + Ax * (x-Ax)**ax
power_xA(m) += 1
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf(A_center, B_center, power_xA, power_B, alpha, beta, C_center, n_pt_in, mu_in)
ints(m) += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in, mu_in)
ints(m) += A_center(m) * integral * coef
enddo
enddo
enddo
end subroutine NAI_pol_x_mult_erf_ao
! ---
subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_ints, n_points)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao, LD_C, LD_ints, n_points
double precision, intent(in) :: mu_in, C_center(LD_C,3)
double precision, intent(out) :: ints(LD_ints,3)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in
integer :: power_xA(3), m, ipoint
double precision :: A_center(3), B_center(3), alpha, beta, coef
double precision, allocatable :: integral(:)
ints(1:LD_ints,1:3) = 0.d0
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
allocate(integral(n_points))
integral = 0.d0
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do m = 1, 3
! x * phi_i(r) = x * (x-Ax)**ax = (x-Ax)**(ax+1) + Ax * (x-Ax)**ax
power_xA = power_A
power_xA(m) += 1
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
! First term = (x-Ax)**(ax+1)
call NAI_pol_mult_erf_v(A_center, B_center, power_xA, power_B, alpha, beta, C_center(1:LD_C,1:3), LD_C, n_pt_in, mu_in, integral(1:n_points), n_points, n_points)
do ipoint = 1, n_points
ints(ipoint,m) += integral(ipoint) * coef
enddo
! Second term = Ax * (x-Ax)**(ax)
call NAI_pol_mult_erf_v(A_center, B_center, power_A, power_B, alpha, beta, C_center(1:LD_C,1:3), LD_C, n_pt_in, mu_in, integral(1:n_points), n_points, n_points)
do ipoint = 1, n_points
ints(ipoint,m) += A_center(m) * integral(ipoint) * coef
enddo
enddo
enddo
enddo
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_v0
! ---
subroutine NAI_pol_x_mult_erf_ao_v(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_ints, n_points)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao, LD_C, LD_ints, n_points(3)
double precision, intent(in) :: mu_in, C_center(LD_C,3,3)
double precision, intent(out) :: ints(LD_ints,3)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, LD_integral
integer :: power_xA(3), m, ipoint, n_points_m
double precision :: A_center(3), B_center(3), alpha, beta, coef
double precision, allocatable :: integral(:)
ints(1:LD_ints,1:3) = 0.d0
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
LD_integral = max(max(n_points(1), n_points(2)), n_points(3))
allocate(integral(LD_integral))
integral = 0.d0
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do m = 1, 3
n_points_m = n_points(m)
! x * phi_i(r) = x * (x-Ax)**ax = (x-Ax)**(ax+1) + Ax * (x-Ax)**ax
power_xA = power_A
power_xA(m) += 1
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
! First term = (x-Ax)**(ax+1)
call NAI_pol_mult_erf_v( A_center, B_center, power_xA, power_B, alpha, beta &
, C_center(1:LD_C,1:3,m), LD_C, n_pt_in, mu_in, integral(1:LD_integral), LD_integral, n_points_m)
do ipoint = 1, n_points_m
ints(ipoint,m) += integral(ipoint) * coef
enddo
! Second term = Ax * (x-Ax)**(ax)
call NAI_pol_mult_erf_v( A_center, B_center, power_A, power_B, alpha, beta &
, C_center(1:LD_C,1:3,m), LD_C, n_pt_in, mu_in, integral(1:LD_integral), LD_integral, n_points_m)
do ipoint = 1, n_points_m
ints(ipoint,m) += A_center(m) * integral(ipoint) * coef
enddo
enddo
enddo
enddo
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_v
! ---
double precision function NAI_pol_x_mult_erf_ao_x(i_ao, j_ao, mu_in, C_center)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: mu_in, C_center(3)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, power_xA(3)
double precision :: A_center(3), B_center(3), integral, alpha, beta, coef
double precision :: NAI_pol_mult_erf
NAI_pol_x_mult_erf_ao_x = 0.d0
if(ao_overlap_abs(j_ao,i_ao) .lt. 1.d-12) return
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
power_xA = power_A
power_xA(1) += 1
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf(A_center, B_center, power_xA, power_B, alpha, beta, C_center, n_pt_in, mu_in)
NAI_pol_x_mult_erf_ao_x += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in, mu_in)
NAI_pol_x_mult_erf_ao_x += A_center(1) * integral * coef
enddo
enddo
end function NAI_pol_x_mult_erf_ao_x
! ---
double precision function NAI_pol_x_mult_erf_ao_y(i_ao, j_ao, mu_in, C_center)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: mu_in, C_center(3)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, power_xA(3)
double precision :: A_center(3), B_center(3), integral, alpha, beta, coef
double precision :: NAI_pol_mult_erf
NAI_pol_x_mult_erf_ao_y = 0.d0
if(ao_overlap_abs(j_ao,i_ao) .lt. 1.d-12) return
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
power_xA = power_A
power_xA(2) += 1
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf(A_center, B_center, power_xA, power_B, alpha, beta, C_center, n_pt_in, mu_in)
NAI_pol_x_mult_erf_ao_y += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in, mu_in)
NAI_pol_x_mult_erf_ao_y += A_center(2) * integral * coef
enddo
enddo
end function NAI_pol_x_mult_erf_ao_y
! ---
double precision function NAI_pol_x_mult_erf_ao_z(i_ao, j_ao, mu_in, C_center)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: mu_in, C_center(3)
integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, power_xA(3)
double precision :: A_center(3), B_center(3), integral, alpha, beta, coef
double precision :: NAI_pol_mult_erf
NAI_pol_x_mult_erf_ao_z = 0.d0
if(ao_overlap_abs(j_ao,i_ao) .lt. 1.d-12) return
num_A = ao_nucl(i_ao)
power_A(1:3) = ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3) = ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
power_xA = power_A
power_xA(3) += 1
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf(A_center, B_center, power_xA, power_B, alpha, beta, C_center, n_pt_in, mu_in)
NAI_pol_x_mult_erf_ao_z += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in, mu_in)
NAI_pol_x_mult_erf_ao_z += A_center(3) * integral * coef
enddo
enddo
end function NAI_pol_x_mult_erf_ao_z
! ---
double precision function NAI_pol_x_mult_erf_ao_with1s_x(i_ao, j_ao, beta, B_center, mu_in, C_center)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, power_xA(3)
double precision :: Ai_center(3), Aj_center(3), integral, alphai, alphaj, coef, coefi
double precision, external :: NAI_pol_mult_erf_with1s
double precision, external :: NAI_pol_x_mult_erf_ao_x
ASSERT(beta .ge. 0.d0)
if(beta .lt. 1d-10) then
NAI_pol_x_mult_erf_ao_with1s_x = NAI_pol_x_mult_erf_ao_x(i_ao, j_ao, mu_in, C_center)
return
endif
NAI_pol_x_mult_erf_ao_with1s_x = 0.d0
if(ao_overlap_abs(j_ao,i_ao) .lt. 1.d-12) then
return
endif
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
power_xA = power_Ai
power_xA(1) += 1
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf_with1s( Ai_center, Aj_center, power_xA, power_Aj, alphai, alphaj &
, beta, B_center, C_center, n_pt_in, mu_in )
NAI_pol_x_mult_erf_ao_with1s_x += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf_with1s( Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj &
, beta, B_center, C_center, n_pt_in, mu_in )
NAI_pol_x_mult_erf_ao_with1s_x += Ai_center(1) * integral * coef
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_x
! ---
double precision function NAI_pol_x_mult_erf_ao_with1s_y(i_ao, j_ao, beta, B_center, mu_in, C_center)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, power_xA(3)
double precision :: Ai_center(3), Aj_center(3), integral, alphai, alphaj, coef, coefi
double precision, external :: NAI_pol_mult_erf_with1s
double precision, external :: NAI_pol_x_mult_erf_ao_y
ASSERT(beta .ge. 0.d0)
if(beta .lt. 1d-10) then
NAI_pol_x_mult_erf_ao_with1s_y = NAI_pol_x_mult_erf_ao_y(i_ao, j_ao, mu_in, C_center)
return
endif
NAI_pol_x_mult_erf_ao_with1s_y = 0.d0
if(ao_overlap_abs(j_ao,i_ao) .lt. 1.d-12) then
return
endif
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
power_xA = power_Ai
power_xA(2) += 1
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf_with1s( Ai_center, Aj_center, power_xA, power_Aj, alphai, alphaj &
, beta, B_center, C_center, n_pt_in, mu_in )
NAI_pol_x_mult_erf_ao_with1s_y += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf_with1s( Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj &
, beta, B_center, C_center, n_pt_in, mu_in )
NAI_pol_x_mult_erf_ao_with1s_y += Ai_center(2) * integral * coef
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_y
! ---
double precision function NAI_pol_x_mult_erf_ao_with1s_z(i_ao, j_ao, beta, B_center, mu_in, C_center)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, power_xA(3)
double precision :: Ai_center(3), Aj_center(3), integral, alphai, alphaj, coef, coefi
double precision, external :: NAI_pol_mult_erf_with1s
double precision, external :: NAI_pol_x_mult_erf_ao_z
ASSERT(beta .ge. 0.d0)
if(beta .lt. 1d-10) then
NAI_pol_x_mult_erf_ao_with1s_z = NAI_pol_x_mult_erf_ao_z(i_ao, j_ao, mu_in, C_center)
return
endif
NAI_pol_x_mult_erf_ao_with1s_z = 0.d0
if(ao_overlap_abs(j_ao,i_ao) .lt. 1.d-12) then
return
endif
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
power_xA = power_Ai
power_xA(3) += 1
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf_with1s( Ai_center, Aj_center, power_xA, power_Aj, alphai, alphaj &
, beta, B_center, C_center, n_pt_in, mu_in )
NAI_pol_x_mult_erf_ao_with1s_z += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf_with1s( Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj &
, beta, B_center, C_center, n_pt_in, mu_in )
NAI_pol_x_mult_erf_ao_with1s_z += Ai_center(3) * integral * coef
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_z
! ---
subroutine NAI_pol_x_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao
double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
double precision, intent(out) :: ints(3)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, power_xA(3), m
double precision :: Ai_center(3), Aj_center(3), integral, alphai, alphaj, coef, coefi
double precision, external :: NAI_pol_mult_erf_with1s
ASSERT(beta .ge. 0.d0)
if(beta .lt. 1d-10) then
call NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
return
endif
ints = 0.d0
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do m = 1, 3
! x * phi_i(r) = x * (x-Ax)**ax = (x-Ax)**(ax+1) + Ax * (x-Ax)**ax
power_xA = power_Ai
power_xA(m) += 1
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_xA, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
ints(m) += integral * coef
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
ints(m) += Ai_center(m) * integral * coef
enddo
enddo
enddo
end subroutine NAI_pol_x_mult_erf_ao_with1s
! ---
subroutine NAI_pol_x_mult_erf_ao_with1s_v0(i_ao, j_ao, beta, B_center, LD_B, mu_in, C_center, LD_C, ints, LD_ints, n_points)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao, LD_B, LD_C, LD_ints, n_points
double precision, intent(in) :: beta, mu_in
double precision, intent(in) :: B_center(LD_B,3), C_center(LD_C,3)
double precision, intent(out) :: ints(LD_ints,3)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, power_xA(3), m
double precision :: Ai_center(3), Aj_center(3), alphai, alphaj, coef, coefi
integer :: ipoint
double precision, allocatable :: integral(:)
if(beta .lt. 1d-10) then
call NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_ints, n_points)
return
endif
ints(1:LD_ints,1:3) = 0.d0
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
n_pt_in = n_pt_max_integrals
allocate(integral(n_points))
integral = 0.d0
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do m = 1, 3
! x * phi_i(r) = x * (x-Ax)**ax = (x-Ax)**(ax+1) + Ax * (x-Ax)**ax
power_xA = power_Ai
power_xA(m) += 1
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
! First term = (x-Ax)**(ax+1)
call NAI_pol_mult_erf_with1s_v( Ai_center, Aj_center, power_xA, power_Aj, alphai, alphaj, beta &
, B_center(1:LD_B,1:3), LD_B, C_center(1:LD_C,1:3), LD_C, n_pt_in, mu_in, integral(1:n_points), n_points, n_points)
do ipoint = 1, n_points
ints(ipoint,m) += integral(ipoint) * coef
enddo
! Second term = Ax * (x-Ax)**(ax)
call NAI_pol_mult_erf_with1s_v( Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj, beta &
, B_center(1:LD_B,1:3), LD_B, C_center(1:LD_C,1:3), LD_C, n_pt_in, mu_in, integral(1:n_points), n_points, n_points)
do ipoint = 1, n_points
ints(ipoint,m) += Ai_center(m) * integral(ipoint) * coef
enddo
enddo
enddo
enddo
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_with1s_v0
! ---
subroutine NAI_pol_x_mult_erf_ao_with1s_v(i_ao, j_ao, beta, B_center, LD_B, mu_in, C_center, LD_C, ints, LD_ints, n_points)
BEGIN_DOC
!
! Computes the following integral :
!
! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i_ao, j_ao, LD_B, LD_C, LD_ints, n_points(3)
double precision, intent(in) :: beta, mu_in
double precision, intent(in) :: B_center(LD_B,3,3), C_center(LD_C,3,3)
double precision, intent(out) :: ints(LD_ints,3)
integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, power_xA(3), m
double precision :: Ai_center(3), Aj_center(3), alphai, alphaj, coef, coefi
integer :: ipoint, n_points_m, LD_integral
double precision, allocatable :: integral(:)
if(beta .lt. 1d-10) then
print *, 'small beta', i_ao, j_ao
call NAI_pol_x_mult_erf_ao_v(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_ints, n_points)
return
endif
ints(1:LD_ints,1:3) = 0.d0
power_Ai(1:3) = ao_power(i_ao,1:3)
power_Aj(1:3) = ao_power(j_ao,1:3)
Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
n_pt_in = n_pt_max_integrals
LD_integral = max(max(n_points(1), n_points(2)), n_points(3))
allocate(integral(LD_integral))
integral = 0.d0
do i = 1, ao_prim_num(i_ao)
alphai = ao_expo_ordered_transp (i,i_ao)
coefi = ao_coef_normalized_ordered_transp(i,i_ao)
do m = 1, 3
n_points_m = n_points(m)
! x * phi_i(r) = x * (x-Ax)**ax = (x-Ax)**(ax+1) + Ax * (x-Ax)**ax
power_xA = power_Ai
power_xA(m) += 1
do j = 1, ao_prim_num(j_ao)
alphaj = ao_expo_ordered_transp (j,j_ao)
coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
! First term = (x-Ax)**(ax+1)
call NAI_pol_mult_erf_with1s_v( Ai_center, Aj_center, power_xA, power_Aj, alphai, alphaj, beta &
, B_center(1:LD_B,1:3,m), LD_B, C_center(1:LD_C,1:3,m), LD_C, n_pt_in, mu_in, integral(1:LD_integral), LD_integral, n_points_m)
do ipoint = 1, n_points_m
ints(ipoint,m) += integral(ipoint) * coef
enddo
! Second term = Ax * (x-Ax)**(ax)
call NAI_pol_mult_erf_with1s_v( Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj, beta &
, B_center(1:LD_B,1:3,m), LD_B, C_center(1:LD_C,1:3,m), LD_C, n_pt_in, mu_in, integral(1:LD_integral), LD_integral, n_points_m)
do ipoint = 1, n_points_m
ints(ipoint,m) += Ai_center(m) * integral(ipoint) * coef
enddo
enddo
enddo
enddo
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_with1s_v
! ---
subroutine NAI_pol_x_specify_mult_erf_ao(i_ao,j_ao,mu_in,C_center,m,ints)
implicit none
BEGIN_DOC
! Computes the following integral :
! $\int_{-\infty}^{infty} dr X(m) * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
! if m == 1 X(m) = x, m == 1 X(m) = y, m == 1 X(m) = z
END_DOC
include 'utils/constants.include.F'
integer, intent(in) :: i_ao,j_ao,m
double precision, intent(in) :: mu_in, C_center(3)
double precision, intent(out):: ints
double precision :: A_center(3), B_center(3),integral, alpha,beta
double precision :: NAI_pol_mult_erf
integer :: i,j,num_A,num_B, power_A(3), power_B(3), n_pt_in, power_xA(3)
ints = 0.d0
if(ao_overlap_abs(j_ao,i_ao).lt.1.d-12)then
return
endif
num_A = ao_nucl(i_ao)
power_A(1:3)= ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3)= ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
power_xA = power_A
! x * phi_i(r) = x * (x-Ax)**ax = (x-Ax)**(ax+1) + Ax * (x-Ax)**ax
power_xA(m) += 1
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
! First term = (x-Ax)**(ax+1)
integral = NAI_pol_mult_erf(A_center,B_center,power_xA,power_B,alpha,beta,C_center,n_pt_in,mu_in)
ints += integral * ao_coef_normalized_ordered_transp(j,j_ao)*ao_coef_normalized_ordered_transp(i,i_ao)
! Second term = Ax * (x-Ax)**(ax)
integral = NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in)
ints += A_center(m) * integral * ao_coef_normalized_ordered_transp(j,j_ao)*ao_coef_normalized_ordered_transp(i,i_ao)
enddo
enddo
end
! ---
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