mirror of https://gitlab.com/scemama/qmcchem.git
146 lines
3.2 KiB
Fortran
146 lines
3.2 KiB
Fortran
BEGIN_PROVIDER [ double precision, jast_value ]
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&BEGIN_PROVIDER [ double precision, jast_value_inv ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Value of the Jastrow factor
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END_DOC
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integer, save :: ifirst = 0
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integer :: i
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double precision :: dshift = 0.d0
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jast_value = 1.d0
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if (do_jast) then
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double precision :: argexpo
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BEGIN_TEMPLATE
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if (jast_type == t_$X) then
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argexpo = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (200)
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do i=1,elec_num
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argexpo += jast_elec_$X_value(i)
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enddo
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! argexpo = argexpo/dble(elec_num)
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endif
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SUBST [X]
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Simple ;;
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Core ;;
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Mu ;;
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END_TEMPLATE
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if (ifirst == 0) then
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dshift = argexpo
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ifirst = 1
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endif
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argexpo -= dshift
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jast_value = exp(argexpo)
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endif
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ASSERT (jast_value > 0.d0)
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jast_value_inv = 1.d0/jast_value
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, jast_grad_jast_inv_x, (elec_num) ]
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&BEGIN_PROVIDER [ double precision, jast_grad_jast_inv_y, (elec_num) ]
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&BEGIN_PROVIDER [ double precision, jast_grad_jast_inv_z, (elec_num) ]
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&BEGIN_PROVIDER [ double precision, jast_grad_x, (elec_num) ]
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&BEGIN_PROVIDER [ double precision, jast_grad_y, (elec_num) ]
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&BEGIN_PROVIDER [ double precision, jast_grad_z, (elec_num) ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Grad(J)/J
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END_DOC
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integer :: i,l
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integer, save :: ifirst = 0
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if (ifirst == 0) then
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ifirst = 1
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (200)
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do i=1,elec_num
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jast_grad_jast_inv_x(i) = 0.d0
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jast_grad_jast_inv_y(i) = 0.d0
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jast_grad_jast_inv_z(i) = 0.d0
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jast_grad_x(i) = 0.d0
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jast_grad_y(i) = 0.d0
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jast_grad_z(i) = 0.d0
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enddo
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endif
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if (do_jast) then
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BEGIN_TEMPLATE
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if ( jast_type == t_$X ) then
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (200)
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do i=1,elec_num
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jast_grad_jast_inv_x(i) = jast_elec_$X_grad_x(i)
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jast_grad_jast_inv_y(i) = jast_elec_$X_grad_y(i)
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jast_grad_jast_inv_z(i) = jast_elec_$X_grad_z(i)
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enddo
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endif
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SUBST [ X ]
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Simple ;;
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Core ;;
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Mu ;;
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END_TEMPLATE
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (200)
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do i=1,elec_num
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jast_grad_x(i) = jast_grad_jast_inv_x(i)*jast_value
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jast_grad_y(i) = jast_grad_jast_inv_y(i)*jast_value
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jast_grad_z(i) = jast_grad_jast_inv_z(i)*jast_value
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, jast_lapl, (elec_num) ]
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&BEGIN_PROVIDER [ double precision, jast_lapl_jast_inv, (elec_num) ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Lapl(J)/J
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END_DOC
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integer :: i
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integer,save :: ifirst = 0
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if (ifirst == 0) then
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ifirst = 1
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!DIR$ VECTOR ALIGNED
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jast_lapl_jast_inv = 0.d0
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endif
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if (do_jast) then
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BEGIN_TEMPLATE
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if (jast_type == t_$X) then
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (200)
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do i=1,elec_num
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jast_lapl_jast_inv(i) = (jast_elec_$X_lapl(i) + &
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jast_grad_jast_inv_x(i)*jast_grad_jast_inv_x(i) + &
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jast_grad_jast_inv_y(i)*jast_grad_jast_inv_y(i) + &
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jast_grad_jast_inv_z(i)*jast_grad_jast_inv_z(i) )
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enddo
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endif
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SUBST [X]
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Simple ;;
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Core ;;
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Mu ;;
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END_TEMPLATE
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (256)
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do i=1,elec_num
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jast_lapl(i) = jast_lapl_jast_inv(i) * jast_value
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enddo
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endif
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END_PROVIDER
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