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qp2/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f

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18 KiB
Fortran
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! ---
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subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
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BEGIN_DOC
!
! grad_1 u(r1,r2)
!
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! we use grid for r1 and extra_grid for r2
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!
END_DOC
implicit none
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integer, intent(in) :: ipoint, n_grid2
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double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2), res(n_grid2)
integer :: jpoint
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double precision :: env_r1, tmp
double precision :: grad1_env(3), r1(3)
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double precision, allocatable :: env_r2(:)
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double precision, allocatable :: u2b_r12(:), gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
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double precision, external :: env_nucl
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PROVIDE j1e_type j2e_type env_type
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PROVIDE mu_erf nu_erf a_boys
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PROVIDE final_grid_points
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PROVIDE final_grid_points_extra
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r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
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if( (j2e_type .eq. "Mu") .or. &
(j2e_type .eq. "Mur") .or. &
(j2e_type .eq. "Boys") ) then
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if(env_type .eq. "None") then
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call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
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else
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! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
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allocate(env_r2(n_grid2))
allocate(u2b_r12(n_grid2))
allocate(gradx1_u2b(n_grid2))
allocate(grady1_u2b(n_grid2))
allocate(gradz1_u2b(n_grid2))
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env_r1 = env_nucl(r1)
call grad1_env_nucl(r1, grad1_env)
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call env_nucl_r1_seq(n_grid2, env_r2)
call j12_r1_seq(r1, n_grid2, u2b_r12)
call grad1_j12_r1_seq(r1, n_grid2, gradx1_u2b, grady1_u2b, gradz1_u2b)
do jpoint = 1, n_points_extra_final_grid
resx(jpoint) = (gradx1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(1)) * env_r2(jpoint)
resy(jpoint) = (grady1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(2)) * env_r2(jpoint)
resz(jpoint) = (gradz1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(3)) * env_r2(jpoint)
enddo
deallocate(env_r2, u2b_r12, gradx1_u2b, grady1_u2b, gradz1_u2b)
endif ! env_type
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elseif(j2e_type .eq. "Mu_Nu") then
if(env_type .eq. "None") then
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, resx, resy, resz)
else
! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
allocate(env_r2(n_grid2))
allocate(u2b_mu(n_grid2))
allocate(u2b_nu(n_grid2))
allocate(gradx1_mu(n_grid2), grady1_mu(n_grid2), gradz1_mu(n_grid2))
allocate(gradx1_nu(n_grid2), grady1_nu(n_grid2), gradz1_nu(n_grid2))
env_r1 = env_nucl(r1)
call grad1_env_nucl(r1, grad1_env)
call env_nucl_r1_seq(n_grid2, env_r2)
call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, gradx1_mu, grady1_mu, gradz1_mu)
call grad1_jmu_r1_seq(nu_erf, r1, n_grid2, gradx1_nu, grady1_nu, gradz1_nu)
do jpoint = 1, n_points_extra_final_grid
resx(jpoint) = gradx1_nu(jpoint) + ((gradx1_mu(jpoint) - gradx1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(1)) * env_r2(jpoint)
resy(jpoint) = grady1_nu(jpoint) + ((grady1_mu(jpoint) - grady1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(2)) * env_r2(jpoint)
resz(jpoint) = gradz1_nu(jpoint) + ((gradz1_mu(jpoint) - gradz1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(3)) * env_r2(jpoint)
enddo
deallocate(env_r2)
deallocate(u2b_mu)
deallocate(u2b_nu)
deallocate(gradx1_mu, grady1_mu, gradz1_mu)
deallocate(gradx1_nu, grady1_nu, gradz1_nu)
endif ! env_type
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else
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print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
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stop
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endif ! j2e_type
if(j1e_type .ne. "None") then
PROVIDE j1e_gradx j1e_grady j1e_gradz
PROVIDE elec_num
tmp = 1.d0 / (dble(elec_num) - 1.d0)
do jpoint = 1, n_points_extra_final_grid
resx(jpoint) = resx(jpoint) + tmp * j1e_gradx(ipoint)
resy(jpoint) = resy(jpoint) + tmp * j1e_grady(ipoint)
resz(jpoint) = resz(jpoint) + tmp * j1e_gradz(ipoint)
enddo
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endif
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do jpoint = 1, n_points_extra_final_grid
res(jpoint) = resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint)
enddo
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return
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end
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! ---
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subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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BEGIN_DOC
!
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! d/dx1 j_2e(1,2)
! d/dy1 j_2e(1,2)
! d/dz1 j_2e(1,2)
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!
END_DOC
include 'constants.include.F'
implicit none
integer , intent(in) :: n_grid2
double precision, intent(in) :: r1(3)
double precision, intent(out) :: gradx(n_grid2)
double precision, intent(out) :: grady(n_grid2)
double precision, intent(out) :: gradz(n_grid2)
integer :: jpoint
double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp
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double precision :: mu_val, mu_tmp, mu_der(3)
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PROVIDE j2e_type
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if(j2e_type .eq. "Mu") then
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! d/dx1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (x1 - x2)
! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
! d/dz1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
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do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
gradz(jpoint) = tmp * dz
enddo
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elseif(j2e_type .eq. "Mur") then
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! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
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do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
gradx(jpoint) = tmp * mu_der(1)
grady(jpoint) = tmp * mu_der(2)
gradz(jpoint) = tmp * mu_der(3)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12
gradx(jpoint) = gradx(jpoint) + tmp * dx
grady(jpoint) = grady(jpoint) + tmp * dy
gradz(jpoint) = gradz(jpoint) + tmp * dz
enddo
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elseif(j2e_type .eq. "Boys") then
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!
! j(r12) = 0.5 r12 / (1 + a_boys r_12)
!
! d/dx1 j(r12) = 0.5 (x1 - x2) / [r12 * (1 + b r12^2)^2]
! d/dy1 j(r12) = 0.5 (y1 - y2) / [r12 * (1 + b r12^2)^2]
! d/dz1 j(r12) = 0.5 (z1 - z2) / [r12 * (1 + b r12^2)^2]
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PROVIDE a_boys
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
tmp = 1.d0 + a_boys * r12
tmp = 0.5d0 / (r12 * tmp * tmp)
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
gradz(jpoint) = tmp * dz
enddo
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else
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print *, ' Error in grad1_j12_r1_seq: Unknown j2e_type = ', j2e_type
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stop
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endif ! j2e_type
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return
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end
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! ---
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subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
BEGIN_DOC
!
! d/dx1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (x1 - x2)
! d/dy1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
! d/dz1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
!
END_DOC
implicit none
integer , intent(in) :: n_grid2
double precision, intent(in) :: mu, r1(3)
double precision, intent(out) :: gradx(n_grid2)
double precision, intent(out) :: grady(n_grid2)
double precision, intent(out) :: gradz(n_grid2)
integer :: jpoint
double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
gradz(jpoint) = tmp * dz
enddo
return
end
! ---
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subroutine j12_r1_seq(r1, n_grid2, res)
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include 'constants.include.F'
implicit none
integer, intent(in) :: n_grid2
double precision, intent(in) :: r1(3)
double precision, intent(out) :: res(n_grid2)
integer :: jpoint
double precision :: r2(3)
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double precision :: dx, dy, dz
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double precision :: mu_tmp, r12
PROVIDE final_grid_points_extra
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if(j2e_type .eq. "Mu") then
PROVIDE mu_erf
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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mu_tmp = mu_erf * r12
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
enddo
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elseif(j2e_type .eq. "Boys") then
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! j(r12) = 0.5 r12 / (1 + a_boys r_12)
PROVIDE a_boys
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
res(jpoint) = 0.5d0 * r12 / (1.d0 + a_boys * r12)
enddo
else
print *, ' Error in j12_r1_seq: Unknown j2e_type = ', j2e_type
stop
endif ! j2e_type
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return
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end
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! ---
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subroutine jmu_r1_seq(mu, r1, n_grid2, res)
include 'constants.include.F'
implicit none
integer, intent(in) :: n_grid2
double precision, intent(in) :: mu, r1(3)
double precision, intent(out) :: res(n_grid2)
integer :: jpoint
double precision :: r2(3)
double precision :: dx, dy, dz
double precision :: r12, tmp1, tmp2
tmp1 = inv_sq_pi_2 / mu
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
tmp2 = mu * r12
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(tmp2)) - tmp1 * dexp(-tmp2*tmp2)
enddo
return
end
! ---
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subroutine env_nucl_r1_seq(n_grid2, res)
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! TODO
! change loops order
implicit none
integer, intent(in) :: n_grid2
double precision, intent(out) :: res(n_grid2)
double precision :: r(3)
integer :: i, jpoint
double precision :: a, d, e, x, y, z
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if(env_type .eq. "Sum_Slat") then
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res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
do i = 1, nucl_num
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a = env_expo(i)
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d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
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res(jpoint) -= env_coef(i) * dexp(-a*dsqrt(d))
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enddo
enddo
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elseif(env_type .eq. "Prod_Gauss") then
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res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
do i = 1, nucl_num
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a = env_expo(i)
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d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
e = 1.d0 - dexp(-a*d)
res(jpoint) *= e
enddo
enddo
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elseif(env_type .eq. "Sum_Gauss") then
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res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
do i = 1, nucl_num
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a = env_expo(i)
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d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
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res(jpoint) -= env_coef(i) * dexp(-a*d)
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enddo
enddo
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elseif(env_type .eq. "Sum_Quartic") then
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res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint)
do i = 1, nucl_num
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a = env_expo(i)
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x = r(1) - nucl_coord(i,1)
y = r(2) - nucl_coord(i,2)
z = r(3) - nucl_coord(i,3)
d = x*x + y*y + z*z
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res(jpoint) -= env_coef(i) * dexp(-a*d*d)
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enddo
enddo
else
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print *, ' Error in env_nucl_r1_seq: Unknown env_type = ', env_type
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stop
endif
return
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end
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! ---
subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
BEGIN_DOC
!
! grad_1 u_2e(r1,r2)
!
! we use grid for r1 and extra_grid for r2
!
END_DOC
implicit none
integer, intent(in) :: ipoint, n_grid2
double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2)
integer :: jpoint
double precision :: env_r1, tmp
double precision :: grad1_env(3), r1(3)
double precision, allocatable :: env_r2(:)
double precision, allocatable :: u2b_r12(:)
double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
double precision, external :: env_nucl
PROVIDE j1e_type j2e_type env_type
PROVIDE final_grid_points
PROVIDE final_grid_points_extra
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
if( (j2e_type .eq. "Mu") .or. &
(j2e_type .eq. "Mur") .or. &
(j2e_type .eq. "Boys") ) then
if(env_type .eq. "None") then
call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
else
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
allocate(env_r2(n_grid2))
allocate(u2b_r12(n_grid2))
allocate(gradx1_u2b(n_grid2))
allocate(grady1_u2b(n_grid2))
allocate(gradz1_u2b(n_grid2))
env_r1 = env_nucl(r1)
call grad1_env_nucl(r1, grad1_env)
call env_nucl_r1_seq(n_grid2, env_r2)
call j12_r1_seq(r1, n_grid2, u2b_r12)
call grad1_j12_r1_seq(r1, n_grid2, gradx1_u2b, grady1_u2b, gradz1_u2b)
do jpoint = 1, n_points_extra_final_grid
resx(jpoint) = (gradx1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(1)) * env_r2(jpoint)
resy(jpoint) = (grady1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(2)) * env_r2(jpoint)
resz(jpoint) = (gradz1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(3)) * env_r2(jpoint)
enddo
deallocate(env_r2, u2b_r12, gradx1_u2b, grady1_u2b, gradz1_u2b)
endif ! env_type
else
print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
stop
endif ! j2e_type
return
end
! ---
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subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
BEGIN_DOC
!
! u_2e(r1,r2)
!
! we use grid for r1 and extra_grid for r2
!
END_DOC
implicit none
integer, intent(in) :: ipoint, n_grid2
double precision, intent(out) :: res(n_grid2)
integer :: jpoint
double precision :: env_r1, tmp
double precision :: grad1_env(3), r1(3)
double precision, allocatable :: env_r2(:)
double precision, allocatable :: u2b_r12(:)
double precision, external :: env_nucl
PROVIDE j1e_type j2e_type env_type
PROVIDE final_grid_points
PROVIDE final_grid_points_extra
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
if( (j2e_type .eq. "Mu") .or. &
(j2e_type .eq. "Mur") .or. &
(j2e_type .eq. "Boys") ) then
if(env_type .eq. "None") then
call j12_r1_seq(r1, n_grid2, res)
else
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
allocate(env_r2(n_grid2))
allocate(u2b_r12(n_grid2))
env_r1 = env_nucl(r1)
call j12_r1_seq(r1, n_grid2, u2b_r12)
call env_nucl_r1_seq(n_grid2, env_r2)
do jpoint = 1, n_points_extra_final_grid
res(jpoint) = env_r1 * u2b_r12(jpoint) * env_r2(jpoint)
enddo
deallocate(env_r2, u2b_r12)
endif ! env_type
else
print *, ' Error in get_u12_withsq_r1_seq: Unknown Jastrow'
stop
endif ! j2e_type
return
end
! ---