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QuantumPackage/plugins/local/ao_tc_eff_map/useful_sub.irp.f
AbdAmmar b4ba0eda6f new keywords for Jastrow
2024-01-15 12:05:26 +01:00

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Fortran
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! ---
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
double precision function general_primitive_integral_coul_shifted( dim &
, P_new, P_center, fact_p, p, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, q, q_inv, iorder_q, shift_Q )
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: dim
integer, intent(in) :: iorder_p(3), shift_P(3)
integer, intent(in) :: iorder_q(3), shift_Q(3)
double precision, intent(in) :: P_new(0:max_dim,3), P_center(3), fact_p, p, p_inv
double precision, intent(in) :: Q_new(0:max_dim,3), Q_center(3), fact_q, q, q_inv
integer :: n_Ix, n_Iy, n_Iz, nx, ny, nz
integer :: ix, iy, iz, jx, jy, jz, i
integer :: n_pt_tmp, n_pt_out, iorder
integer :: ii, jj
double precision :: rho, dist
double precision :: dx(0:max_dim), Ix_pol(0:max_dim)
double precision :: dy(0:max_dim), Iy_pol(0:max_dim)
double precision :: dz(0:max_dim), Iz_pol(0:max_dim)
double precision :: a, b, c, d, e, f, accu, pq, const
double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2, pq_inv_2
double precision :: d1(0:max_dim), d_poly(0:max_dim)
double precision :: p_plus_q
double precision :: rint_sum
general_primitive_integral_coul_shifted = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx, Ix_pol, dy, Iy_pol, dz, Iz_pol
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
! Gaussian Product
! ----------------
p_plus_q = (p+q)
pq = p_inv * 0.5d0 * q_inv
pq_inv = 0.5d0 / p_plus_q
p10_1 = q * pq ! 1/(2p)
p01_1 = p * pq ! 1/(2q)
pq_inv_2 = pq_inv + pq_inv
p10_2 = pq_inv_2 * p10_1 * q ! 0.5d0 * q / (pq + p*p)
p01_2 = pq_inv_2 * p01_1 * p ! 0.5d0 * p / (q*q + pq)
accu = 0.d0
iorder = iorder_p(1) + iorder_q(1) + iorder_p(1) + iorder_q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Ix_pol(ix) = 0.d0
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
ii = ix + shift_P(1)
a = P_new(ix,1)
if(abs(a) < thresh) cycle
do jx = 0, iorder_q(1)
jj = jx + shift_Q(1)
d = a * Q_new(jx,1)
if(abs(d) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(1), Q_center(1), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dx, nx )
!DEC$ FORCEINLINE
call add_poly_multiply(dx, nx, d, Ix_pol, n_Ix)
enddo
enddo
if(n_Ix == -1) then
return
endif
iorder = iorder_p(2) + iorder_q(2) + iorder_p(2) + iorder_q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Iy_pol(ix) = 0.d0
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if(abs(P_new(iy,2)) > thresh) then
ii = iy + shift_P(2)
b = P_new(iy,2)
do jy = 0, iorder_q(2)
jj = jy + shift_Q(2)
e = b * Q_new(jy,2)
if(abs(e) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(2), Q_center(2), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dy, ny )
!DEC$ FORCEINLINE
call add_poly_multiply(dy, ny, e, Iy_pol, n_Iy)
enddo
endif
enddo
if(n_Iy == -1) then
return
endif
iorder = iorder_p(3) + iorder_q(3) + iorder_p(3) + iorder_q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
do ix = 0, iorder
Iz_pol(ix) = 0.d0
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if( abs(P_new(iz,3)) > thresh ) then
ii = iz + shift_P(3)
c = P_new(iz,3)
do jz = 0, iorder_q(3)
jj = jz + shift_Q(3)
f = c * Q_new(jz,3)
if(abs(f) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(3), Q_center(3), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dz, nz )
!DEC$ FORCEINLINE
call add_poly_multiply(dz, nz, f, Iz_pol, n_Iz)
enddo
endif
enddo
if(n_Iz == -1) then
return
endif
rho = p * q * pq_inv_2
dist = (P_center(1) - Q_center(1)) * (P_center(1) - Q_center(1)) &
+ (P_center(2) - Q_center(2)) * (P_center(2) - Q_center(2)) &
+ (P_center(3) - Q_center(3)) * (P_center(3) - Q_center(3))
const = dist*rho
n_pt_tmp = n_Ix + n_Iy
do i = 0, n_pt_tmp
d_poly(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(Ix_pol, n_Ix, Iy_pol, n_Iy, d_poly, n_pt_tmp)
if(n_pt_tmp == -1) then
return
endif
n_pt_out = n_pt_tmp + n_Iz
do i = 0, n_pt_out
d1(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(d_poly, n_pt_tmp, Iz_pol, n_Iz, d1, n_pt_out)
accu = accu + rint_sum(n_pt_out, const, d1)
general_primitive_integral_coul_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
return
end
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
double precision function general_primitive_integral_erf_shifted( dim &
, P_new, P_center, fact_p, p, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, q, q_inv, iorder_q, shift_Q )
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: dim
integer, intent(in) :: iorder_p(3), shift_P(3)
integer, intent(in) :: iorder_q(3), shift_Q(3)
double precision, intent(in) :: P_new(0:max_dim,3), P_center(3), fact_p, p, p_inv
double precision, intent(in) :: Q_new(0:max_dim,3), Q_center(3), fact_q, q, q_inv
integer :: n_Ix, n_Iy, n_Iz, nx, ny, nz
integer :: ix, iy, iz, jx, jy, jz, i
integer :: n_pt_tmp, n_pt_out, iorder
integer :: ii, jj
double precision :: rho, dist
double precision :: dx(0:max_dim), Ix_pol(0:max_dim)
double precision :: dy(0:max_dim), Iy_pol(0:max_dim)
double precision :: dz(0:max_dim), Iz_pol(0:max_dim)
double precision :: a, b, c, d, e, f, accu, pq, const
double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2, pq_inv_2
double precision :: d1(0:max_dim), d_poly(0:max_dim)
double precision :: p_plus_q
double precision :: rint_sum
general_primitive_integral_erf_shifted = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx, Ix_pol, dy, Iy_pol, dz, Iz_pol
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
! Gaussian Product
! ----------------
p_plus_q = (p+q) * ( (p*q)/(p+q) + mu_erf*mu_erf ) / (mu_erf*mu_erf)
pq = p_inv * 0.5d0 * q_inv
pq_inv = 0.5d0 / p_plus_q
p10_1 = q * pq ! 1/(2p)
p01_1 = p * pq ! 1/(2q)
pq_inv_2 = pq_inv + pq_inv
p10_2 = pq_inv_2 * p10_1 * q ! 0.5d0 * q / (pq + p*p)
p01_2 = pq_inv_2 * p01_1 * p ! 0.5d0 * p / (q*q + pq)
accu = 0.d0
iorder = iorder_p(1) + iorder_q(1) + iorder_p(1) + iorder_q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Ix_pol(ix) = 0.d0
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
ii = ix + shift_P(1)
a = P_new(ix,1)
if(abs(a) < thresh) cycle
do jx = 0, iorder_q(1)
jj = jx + shift_Q(1)
d = a * Q_new(jx,1)
if(abs(d) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(1), Q_center(1), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dx, nx )
!DEC$ FORCEINLINE
call add_poly_multiply(dx, nx, d, Ix_pol, n_Ix)
enddo
enddo
if(n_Ix == -1) then
return
endif
iorder = iorder_p(2) + iorder_q(2) + iorder_p(2) + iorder_q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Iy_pol(ix) = 0.d0
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if(abs(P_new(iy,2)) > thresh) then
ii = iy + shift_P(2)
b = P_new(iy,2)
do jy = 0, iorder_q(2)
jj = jy + shift_Q(2)
e = b * Q_new(jy,2)
if(abs(e) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(2), Q_center(2), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dy, ny )
!DEC$ FORCEINLINE
call add_poly_multiply(dy, ny, e, Iy_pol, n_Iy)
enddo
endif
enddo
if(n_Iy == -1) then
return
endif
iorder = iorder_p(3) + iorder_q(3) + iorder_p(3) + iorder_q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
do ix = 0, iorder
Iz_pol(ix) = 0.d0
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if( abs(P_new(iz,3)) > thresh ) then
ii = iz + shift_P(3)
c = P_new(iz,3)
do jz = 0, iorder_q(3)
jj = jz + shift_Q(3)
f = c * Q_new(jz,3)
if(abs(f) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(3), Q_center(3), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dz, nz )
!DEC$ FORCEINLINE
call add_poly_multiply(dz, nz, f, Iz_pol, n_Iz)
enddo
endif
enddo
if(n_Iz == -1) then
return
endif
rho = p * q * pq_inv_2
dist = (P_center(1) - Q_center(1)) * (P_center(1) - Q_center(1)) &
+ (P_center(2) - Q_center(2)) * (P_center(2) - Q_center(2)) &
+ (P_center(3) - Q_center(3)) * (P_center(3) - Q_center(3))
const = dist*rho
n_pt_tmp = n_Ix + n_Iy
do i = 0, n_pt_tmp
d_poly(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(Ix_pol, n_Ix, Iy_pol, n_Iy, d_poly, n_pt_tmp)
if(n_pt_tmp == -1) then
return
endif
n_pt_out = n_pt_tmp + n_Iz
do i = 0, n_pt_out
d1(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(d_poly, n_pt_tmp, Iz_pol, n_Iz, d1, n_pt_out)
accu = accu + rint_sum(n_pt_out, const, d1)
general_primitive_integral_erf_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
return
end
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
! ---
subroutine inv_r_times_poly(r, dist_r, dist_vec, poly)
BEGIN_DOC
!
! returns
!
! poly(1) = x / sqrt(x^2+y^2+z^2), poly(2) = y / sqrt(x^2+y^2+z^2), poly(3) = z / sqrt(x^2+y^2+z^2)
!
! with the arguments
!
! r(1) = x, r(2) = y, r(3) = z, dist_r = sqrt(x^2+y^2+z^2)
!
! dist_vec(1) = sqrt(y^2+z^2), dist_vec(2) = sqrt(x^2+z^2), dist_vec(3) = sqrt(x^2+y^2)
!
END_DOC
implicit none
double precision, intent(in) :: r(3), dist_r, dist_vec(3)
double precision, intent(out) :: poly(3)
integer :: i
double precision :: inv_dist
if (dist_r .gt. 1.d-8)then
inv_dist = 1.d0/dist_r
do i = 1, 3
poly(i) = r(i) * inv_dist
enddo
else
do i = 1, 3
if(dabs(r(i)).lt.dist_vec(i)) then
inv_dist = 1.d0/dist_r
poly(i) = r(i) * inv_dist
else
poly(i) = 1.d0
endif
enddo
endif
end
! ---
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