mirror of
https://github.com/QuantumPackage/qp2.git
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316 lines
8.5 KiB
Fortran
316 lines
8.5 KiB
Fortran
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! ---
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subroutine get_grad1_u12_withsq_r1_seq(r1, 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) :: n_grid2
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double precision, intent(in) :: r1(3)
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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
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double precision :: grad1_env(3)
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double precision, allocatable :: env_r2(:)
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double precision, allocatable :: u2b_r12(:)
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double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
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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 final_grid_points_extra
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if( ((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) .or. &
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(j2e_type .eq. "rs-dft-murho") ) then
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call grad1_j12_mu_r1_seq(r1, n_grid2, resx, resy, resz)
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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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elseif((j2e_type .eq. "rs-dft") .and. (env_type .ne. "none")) then
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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_mu_r1_seq(r1, n_grid2, u2b_r12)
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call grad1_j12_mu_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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res (jpoint) = resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(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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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
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return
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end
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! ---
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subroutine grad1_j12_mu_r1_seq(r1, n_grid2, gradx, grady, gradz)
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BEGIN_DOC
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!
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! gradient of j(mu(r1,r2),r12) form of jastrow.
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!
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! if mu(r1,r2) = cst --->
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!
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! d/dx1 j(mu,r12) = 0.5 * (1 - erf(mu *r12))/r12 * (x1 - x2)
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!
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! if mu(r1,r2) /= cst --->
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!
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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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!
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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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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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if(j2e_type .eq. "rs-dft") 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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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. "rs-dft-murho") 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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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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else
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print *, ' Error in grad1_j12_mu_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 j12_mu_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 :: mu_tmp, r12
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PROVIDE final_grid_points_extra
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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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r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
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+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
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+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
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mu_tmp = mu_erf * r12
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res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
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enddo
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return
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end
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! ---
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subroutine env_nucl_r1_seq(n_grid2, res)
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! TODO
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! change loops order
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implicit none
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integer, intent(in) :: n_grid2
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double precision, intent(out) :: res(n_grid2)
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double precision :: r(3)
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integer :: i, jpoint
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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
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do jpoint = 1, n_points_extra_final_grid ! r2
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r(1) = final_grid_points_extra(1,jpoint)
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r(2) = final_grid_points_extra(2,jpoint)
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r(3) = final_grid_points_extra(3,jpoint)
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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)) &
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+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
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+ (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
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enddo
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elseif(env_type .eq. "prod-gauss") then
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res = 1.d0
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do jpoint = 1, n_points_extra_final_grid ! r2
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r(1) = final_grid_points_extra(1,jpoint)
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r(2) = final_grid_points_extra(2,jpoint)
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r(3) = final_grid_points_extra(3,jpoint)
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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)) &
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+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
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+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
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e = 1.d0 - dexp(-a*d)
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res(jpoint) *= e
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enddo
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enddo
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elseif(env_type .eq. "sum-gauss") then
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res = 1.d0
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do jpoint = 1, n_points_extra_final_grid ! r2
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r(1) = final_grid_points_extra(1,jpoint)
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r(2) = final_grid_points_extra(2,jpoint)
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r(3) = final_grid_points_extra(3,jpoint)
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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)) &
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+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
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+ (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
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enddo
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elseif(env_type .eq. "sum-quartic") then
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res = 1.d0
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do jpoint = 1, n_points_extra_final_grid ! r2
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r(1) = final_grid_points_extra(1,jpoint)
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r(2) = final_grid_points_extra(2,jpoint)
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r(3) = final_grid_points_extra(3,jpoint)
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do i = 1, nucl_num
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a = env_expo(i)
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x = r(1) - nucl_coord(i,1)
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y = r(2) - nucl_coord(i,2)
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z = r(3) - nucl_coord(i,3)
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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
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enddo
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else
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print *, ' Error in env_nucl_r1_seq: Unknown env_type = ', env_type
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stop
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endif
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return
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end
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! ---
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