mirror of https://gitlab.com/scemama/qmcchem.git
121 lines
3.2 KiB
Fortran
121 lines
3.2 KiB
Fortran
! Mu Jastrow
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! --------------
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BEGIN_PROVIDER [ double precision , jast_elec_Mu_value, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! J(i) = \sum_j a.rij/(1+b^2.rij) - \sum_A (a.riA/(1+a.riA))^2
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END_DOC
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integer :: i,j
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double precision :: a, b, rij, tmp
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include '../constants.F'
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double precision :: mu
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mu = mu_erf
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do i=1,elec_num
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jast_elec_Mu_value(i) = 0.d0
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enddo
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do j=1,elec_num
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!DIR$ LOOP COUNT (50)
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do i=1,elec_num
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if(j==i)cycle
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rij = elec_dist(i,j)
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tmp = 0.5d0 * rij * (1.d0 - derf(mu*rij)) - 0.5d0/(dsqpi*mu) * dexp(-mu*mu*rij*rij)
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jast_elec_Mu_value(i) += tmp
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enddo
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enddo
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jast_elec_Mu_value = jast_elec_Mu_value * 0.5d0 ! symmetrization
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , jast_elec_Mu_grad_x, (elec_num_8) ]
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&BEGIN_PROVIDER [ double precision , jast_elec_Mu_grad_y, (elec_num_8) ]
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&BEGIN_PROVIDER [ double precision , jast_elec_Mu_grad_z, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! Gradient of the Jastrow factor
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END_DOC
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integer :: i,j
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double precision :: a, b, rij, tmp, x, y, z
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include '../constants.F'
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double precision :: mu
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mu = mu_erf
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do i=1,elec_num
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jast_elec_Mu_grad_x(i) = 0.d0
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jast_elec_Mu_grad_y(i) = 0.d0
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jast_elec_Mu_grad_z(i) = 0.d0
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!DIR$ LOOP COUNT (100)
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enddo
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! (grad of J(r12) with respect to xi, yi, zi)
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do i = 1, elec_num
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do j = 1, elec_num
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if(i==j)cycle
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rij = elec_dist(j,i)
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jast_elec_Mu_grad_x(i) += 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(j,i) * (-1.d0) * elec_dist_vec_x(j,i)
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jast_elec_Mu_grad_y(i) += 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(j,i) * (-1.d0) * elec_dist_vec_y(j,i)
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jast_elec_Mu_grad_z(i) += 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(j,i) * (-1.d0) * elec_dist_vec_z(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , jast_elec_Mu_lapl, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! Laplacian of the Jastrow factor
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END_DOC
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integer :: i,j
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double precision :: a, b, rij, tmp, x, y, z
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include '../constants.F'
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double precision :: mu, x_ij, y_ij, z_ij, rij_inv
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mu = mu_erf
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do i=1,elec_num
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jast_elec_Mu_lapl(i) = 0.d0
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enddo
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do i=1, elec_num
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do j=1, elec_num
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if(j==i)cycle
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rij = elec_dist(j,i)
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rij_inv = elec_dist_inv(j,i)
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x_ij = elec_dist_vec_x(j,i)
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y_ij = elec_dist_vec_y(j,i)
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z_ij = elec_dist_vec_z(j,i)
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jast_elec_Mu_lapl(i) += (1.d0 - derf(mu*rij))*elec_dist_inv(j,i) - mu/dsqpi * dexp(-mu*mu*rij*rij)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_erf ]
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implicit none
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mu_erf = 0.5d0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, grad_j_mu_x,(elec_num, elec_num)]
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&BEGIN_PROVIDER [double precision, grad_j_mu_y,(elec_num, elec_num)]
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&BEGIN_PROVIDER [double precision, grad_j_mu_z,(elec_num, elec_num)]
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implicit none
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integer :: i,j
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double precision :: rij, mu,scal
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mu = mu_erf
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grad_j_mu_x = 0.d0
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grad_j_mu_y = 0.d0
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grad_j_mu_z = 0.d0
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do j = 1, elec_num
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do i = 1, elec_num
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if(i==j)cycle
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rij = elec_dist(i,j)
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scal = 0.5d0 * ( 1.d0 - derf(mu * rij) ) * elec_dist_inv(i,j)
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grad_j_mu_x(i,j) = (elec_coord_transp(1,i) - elec_coord_transp(1,j)) * scal
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grad_j_mu_y(i,j) = (elec_coord_transp(2,i) - elec_coord_transp(2,j)) * scal
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grad_j_mu_z(i,j) = (elec_coord_transp(3,i) - elec_coord_transp(3,j)) * scal
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enddo
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enddo
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END_PROVIDER
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