854 lines
24 KiB
Fortran
854 lines
24 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
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!
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! grad_1 u(r1,r2)
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!
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! we use grid for r1 and extra_grid for r2
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!
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END_DOC
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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)
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integer :: jpoint
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double precision :: env_r1, tmp
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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(:)
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double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
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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)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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if( (j2e_type .eq. "Mu") .or. &
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(j2e_type .eq. "Mur") .or. &
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(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)
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! 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))
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allocate(u2b_r12(n_grid2))
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allocate(gradx1_u2b(n_grid2))
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allocate(grady1_u2b(n_grid2))
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allocate(gradz1_u2b(n_grid2))
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env_r1 = env_nucl(r1)
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call grad1_env_nucl(r1, grad1_env)
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call env_nucl_r1_seq(n_grid2, env_r2)
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call j12_r1_seq(r1, n_grid2, u2b_r12)
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call grad1_j12_r1_seq(r1, n_grid2, gradx1_u2b, grady1_u2b, gradz1_u2b)
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do jpoint = 1, n_points_extra_final_grid
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resx(jpoint) = (gradx1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(1)) * env_r2(jpoint)
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resy(jpoint) = (grady1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(2)) * env_r2(jpoint)
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resz(jpoint) = (gradz1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(3)) * env_r2(jpoint)
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enddo
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deallocate(env_r2, u2b_r12, gradx1_u2b, grady1_u2b, gradz1_u2b)
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endif ! env_type
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elseif(j2e_type .eq. "Mu_Nu") then
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if(env_type .eq. "None") then
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call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, resx, resy, resz)
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else
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! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
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allocate(env_r2(n_grid2))
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allocate(u2b_mu(n_grid2))
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allocate(u2b_nu(n_grid2))
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allocate(gradx1_mu(n_grid2), grady1_mu(n_grid2), gradz1_mu(n_grid2))
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allocate(gradx1_nu(n_grid2), grady1_nu(n_grid2), gradz1_nu(n_grid2))
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env_r1 = env_nucl(r1)
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call grad1_env_nucl(r1, grad1_env)
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call env_nucl_r1_seq(n_grid2, env_r2)
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call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
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call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
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call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, gradx1_mu, grady1_mu, gradz1_mu)
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call grad1_jmu_r1_seq(nu_erf, r1, n_grid2, gradx1_nu, grady1_nu, gradz1_nu)
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do jpoint = 1, n_points_extra_final_grid
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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)
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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)
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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)
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enddo
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deallocate(env_r2)
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deallocate(u2b_mu)
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deallocate(u2b_nu)
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deallocate(gradx1_mu, grady1_mu, gradz1_mu)
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deallocate(gradx1_nu, grady1_nu, gradz1_nu)
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endif ! env_type
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elseif(j2e_type .eq. "Boys_Handy") then
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PROVIDE jBH_size jBH_en jBH_ee jBH_m jBH_n jBH_o jBH_c
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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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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
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if(j1e_type .ne. "None") then
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PROVIDE j1e_gradx j1e_grady j1e_gradz
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PROVIDE elec_num
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tmp = 1.d0 / (dble(elec_num) - 1.d0)
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do jpoint = 1, n_points_extra_final_grid
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resx(jpoint) = resx(jpoint) + tmp * j1e_gradx(ipoint)
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resy(jpoint) = resy(jpoint) + tmp * j1e_grady(ipoint)
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resz(jpoint) = resz(jpoint) + tmp * j1e_gradz(ipoint)
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enddo
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endif
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do jpoint = 1, n_points_extra_final_grid
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res(jpoint) = resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint)
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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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!
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! d/dx1 j_2e(1,2)
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! d/dy1 j_2e(1,2)
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! d/dz1 j_2e(1,2)
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!
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END_DOC
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include 'constants.include.F'
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implicit none
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integer , intent(in) :: n_grid2
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double precision, intent(in) :: r1(3)
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double precision, intent(out) :: gradx(n_grid2)
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double precision, intent(out) :: grady(n_grid2)
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double precision, intent(out) :: gradz(n_grid2)
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integer :: jpoint
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integer :: i_nucl, p, mpA, npA, opA
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double precision :: r2(3)
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double precision :: dx, dy, dz, r12, tmp
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double precision :: mu_val, mu_tmp, mu_der(3)
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double precision :: rn(3), f1A, gard1_f1A(3), f2A, gard2_f2A(3), g12, gard1_g12(3)
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double precision :: tmp1, tmp2
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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)
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! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
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! 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
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
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gradx(jpoint) = tmp * dx
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grady(jpoint) = tmp * dy
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gradz(jpoint) = tmp * dz
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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)
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! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
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mu_tmp = mu_val * r12
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tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
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gradx(jpoint) = tmp * mu_der(1)
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grady(jpoint) = tmp * mu_der(2)
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gradz(jpoint) = tmp * mu_der(3)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12
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gradx(jpoint) = gradx(jpoint) + tmp * dx
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grady(jpoint) = grady(jpoint) + tmp * dy
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gradz(jpoint) = gradz(jpoint) + tmp * dz
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enddo
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elseif(j2e_type .eq. "Boys") then
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!
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! j(r12) = 0.5 r12 / (1 + a_boys r_12)
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!
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! d/dx1 j(r12) = 0.5 (x1 - x2) / [r12 * (1 + b r12^2)^2]
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! d/dy1 j(r12) = 0.5 (y1 - y2) / [r12 * (1 + b r12^2)^2]
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! d/dz1 j(r12) = 0.5 (z1 - z2) / [r12 * (1 + b r12^2)^2]
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PROVIDE a_boys
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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tmp = 1.d0 + a_boys * r12
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tmp = 0.5d0 / (r12 * tmp * tmp)
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gradx(jpoint) = tmp * dx
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grady(jpoint) = tmp * dy
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gradz(jpoint) = tmp * dz
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enddo
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elseif(j2e_type .eq. "Boys_Handy") then
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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do i_nucl = 1, nucl_num
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rn(1) = nucl_coord(i_nucl,1)
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rn(2) = nucl_coord(i_nucl,2)
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rn(3) = nucl_coord(i_nucl,3)
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call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, gard1_f1A)
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call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, gard2_f2A)
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call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, gard1_g12)
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do p = 1, jBH_size
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mpA = jBH_m(p,i_nucl)
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npA = jBH_n(p,i_nucl)
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opA = jBH_o(p,i_nucl)
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tmp = jBH_c(p,i_nucl)
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if(mpA .eq. npA) then
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tmp = tmp * 0.5d0
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endif
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tmp1 = 0.d0
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if(mpA .gt. 0) then
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tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
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endif
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if(npA .gt. 0) then
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tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
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endif
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tmp1 = tmp1 * g12**dble(opA)
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tmp2 = 0.d0
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if(opA .gt. 0) then
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tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
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endif
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gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * gard1_f1A(1) + tmp2 * gard1_g12(1))
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grady(jpoint) = grady(jpoint) + tmp * (tmp1 * gard1_f1A(2) + tmp2 * gard1_g12(2))
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gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * gard1_f1A(3) + tmp2 * gard1_g12(3))
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enddo ! p
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enddo ! i_nucl
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enddo ! jpoint
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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)
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BEGIN_DOC
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!
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! d/dx1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (x1 - x2)
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! d/dy1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
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! d/dz1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
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!
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END_DOC
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implicit none
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integer , intent(in) :: n_grid2
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double precision, intent(in) :: mu, r1(3)
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double precision, intent(out) :: gradx(n_grid2)
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double precision, intent(out) :: grady(n_grid2)
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double precision, intent(out) :: gradz(n_grid2)
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integer :: jpoint
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double precision :: r2(3)
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double precision :: dx, dy, dz, r12, tmp
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
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gradx(jpoint) = tmp * dx
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grady(jpoint) = tmp * dy
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gradz(jpoint) = tmp * dz
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enddo
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return
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end
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! ---
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subroutine j12_r1_seq(r1, n_grid2, res)
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include 'constants.include.F'
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implicit none
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integer, intent(in) :: n_grid2
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double precision, intent(in) :: r1(3)
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double precision, intent(out) :: res(n_grid2)
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integer :: jpoint
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double precision :: r2(3)
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double precision :: dx, dy, dz
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double precision :: mu_tmp, r12
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PROVIDE final_grid_points_extra
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if(j2e_type .eq. "Mu") then
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PROVIDE mu_erf
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do jpoint = 1, n_points_extra_final_grid ! r2
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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)
|
|
|
|
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
|
|
|
|
elseif(j2e_type .eq. "Boys") then
|
|
|
|
! 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
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
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
|
|
|
|
! ---
|
|
|
|
|
|
subroutine env_nucl_r1_seq(n_grid2, res)
|
|
|
|
! 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
|
|
|
|
if(env_type .eq. "Sum_Slat") then
|
|
|
|
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
|
|
a = env_expo(i)
|
|
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)) )
|
|
|
|
res(jpoint) -= env_coef(i) * dexp(-a*dsqrt(d))
|
|
enddo
|
|
enddo
|
|
|
|
elseif(env_type .eq. "Prod_Gauss") then
|
|
|
|
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
|
|
a = env_expo(i)
|
|
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
|
|
|
|
elseif(env_type .eq. "Sum_Gauss") then
|
|
|
|
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
|
|
a = env_expo(i)
|
|
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)) )
|
|
res(jpoint) -= env_coef(i) * dexp(-a*d)
|
|
enddo
|
|
enddo
|
|
|
|
elseif(env_type .eq. "Sum_Quartic") then
|
|
|
|
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
|
|
a = env_expo(i)
|
|
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
|
|
res(jpoint) -= env_coef(i) * dexp(-a*d*d)
|
|
enddo
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in env_nucl_r1_seq: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
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, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
|
|
double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
|
|
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
|
|
|
|
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
|
|
|
|
else
|
|
|
|
print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
|
|
stop
|
|
|
|
endif ! j2e_type
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
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, allocatable :: u2b_mu(:), u2b_nu(:)
|
|
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
|
|
|
|
elseif(j2e_type .eq. "Mu_Nu") then
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
call jmu_r1_seq(mu_erf, r1, n_grid2, res)
|
|
|
|
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))
|
|
|
|
env_r1 = env_nucl(r1)
|
|
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)
|
|
|
|
do jpoint = 1, n_points_extra_final_grid
|
|
res(jpoint) = u2b_nu(jpoint) + (u2b_mu(jpoint) - u2b_nu(jpoint)) * env_r1 * env_r2(jpoint)
|
|
enddo
|
|
|
|
deallocate(env_r2)
|
|
deallocate(u2b_mu)
|
|
deallocate(u2b_nu)
|
|
|
|
endif ! env_type
|
|
|
|
else
|
|
|
|
print *, ' Error in get_u12_withsq_r1_seq: Unknown Jastrow'
|
|
stop
|
|
|
|
endif ! j2e_type
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, gard1_fct)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: alpha, r1(3), r2(3)
|
|
double precision, intent(out) :: fct, gard1_fct(3)
|
|
double precision :: dist, tmp1, tmp2
|
|
|
|
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
|
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
|
|
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
|
|
|
|
tmp1 = 1.d0 / (1.d0 + alpha * dist)
|
|
|
|
fct = alpha * dist * tmp1
|
|
|
|
if(dist .lt. 1d-10) then
|
|
gard1_fct(1) = 0.d0
|
|
gard1_fct(2) = 0.d0
|
|
gard1_fct(3) = 0.d0
|
|
else
|
|
tmp2 = alpha * tmp1 * tmp1 / dist
|
|
gard1_fct(1) = tmp2 * (r1(1) - r2(1))
|
|
gard1_fct(2) = tmp2 * (r1(2) - r2(2))
|
|
gard1_fct(3) = tmp2 * (r1(3) - r2(3))
|
|
endif
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|