mirror of https://gitlab.com/scemama/qmcchem.git
338 lines
7.3 KiB
Fortran
338 lines
7.3 KiB
Fortran
!==========================================================================!
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! DIMENSIONS
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!==========================================================================!
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BEGIN_PROVIDER [ double precision, single_det_E_kin ]
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implicit none
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BEGIN_DOC
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! Electronic Kinetic energy : -1/2 (Lapl.Psi)/Psi
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END_DOC
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integer :: i
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single_det_E_kin = 0.d0
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do i=1,elec_num
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single_det_E_kin -= 0.5d0*single_det_lapl(i)/single_det_value
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, single_det_E_loc ]
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implicit none
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BEGIN_DOC
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! Local energy : single_det_E_kin + E_pot + E_nucl
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END_DOC
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single_det_E_loc = single_det_E_kin + E_pot + E_nucl
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_pot_grad, (elec_num,3) ]
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implicit none
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BEGIN_DOC
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! Gradient of the Electronic Potential energy
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END_DOC
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integer :: i,j
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double precision :: dinv
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do i=1,elec_num
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E_pot_grad(i,1) = 0.d0
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E_pot_grad(i,2) = 0.d0
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E_pot_grad(i,3) = 0.d0
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enddo
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do j=1,elec_num
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do i=1,j-1
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dinv = elec_dist_inv(i,j)
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dinv = dinv*dinv*dinv
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E_pot_grad(i,1) -= elec_dist_vec_x(i,j)*dinv
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E_pot_grad(i,2) -= elec_dist_vec_y(i,j)*dinv
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E_pot_grad(i,3) -= elec_dist_vec_z(i,j)*dinv
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enddo
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do i=j+1,elec_num
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dinv = elec_dist_inv(i,j)
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dinv = dinv*dinv*dinv
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E_pot_grad(i,1) -= elec_dist_vec_x(i,j)*dinv
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E_pot_grad(i,2) -= elec_dist_vec_y(i,j)*dinv
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E_pot_grad(i,3) -= elec_dist_vec_z(i,j)*dinv
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enddo
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enddo
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do i=1,elec_num
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do j=1,nucl_num
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dinv = nucl_charge(j)*nucl_elec_dist_inv(j,i)**3
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E_pot_grad(i,1) += nucl_elec_dist_vec(1,j,i)*dinv
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E_pot_grad(i,2) += nucl_elec_dist_vec(2,j,i)*dinv
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E_pot_grad(i,3) += nucl_elec_dist_vec(3,j,i)*dinv
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_pot_elec, (elec_num) ]
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implicit none
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BEGIN_DOC
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! Electronic Potential energy
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END_DOC
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integer :: i, j
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if (do_pseudo) then
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do i=1,elec_num
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E_pot_elec(i) = v_pseudo_local(i) + pseudo_non_local(i)
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enddo
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else
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do i=1,elec_num
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E_pot_elec(i) = 0.d0
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enddo
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endif
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do i=1,elec_num
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT(50)
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do j=1,elec_num
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E_pot_elec(i) = E_pot_elec(i) + 0.5d0*elec_dist_inv(j,i)
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enddo
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT(50)
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do j=1,nucl_num
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E_pot_elec(i) = E_pot_elec(i) - nucl_charge(j)*nucl_elec_dist_inv(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, E_pot_elec_one, (elec_num) ]
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implicit none
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BEGIN_DOC
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! Electronic Potential energy
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END_DOC
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integer :: i, j
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do i=1,elec_num
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E_pot_elec_one(i) = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT(100)
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do j=1,nucl_num
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E_pot_elec_one(i) -= nucl_charge(j)*nucl_elec_dist_inv(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, E_pot_elec_two, (elec_num) ]
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implicit none
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BEGIN_DOC
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! Electronic Potential energy
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END_DOC
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integer :: i, j
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do i=1,elec_num
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E_pot_elec_two(i) = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT(200)
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do j=1,elec_num
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if (j==i) then
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cycle
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endif
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E_pot_elec_two(i) += 0.5d0*elec_dist_inv(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, E_kin_elec, (elec_num) ]
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implicit none
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BEGIN_DOC
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! Electronic Kinetic energy : -1/2 (Lapl.Psi)/Psi
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END_DOC
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integer :: i
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do i=1,elec_num
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E_kin_elec(i) = -0.5d0*psi_lapl_psi_inv(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, dmc_zv_weight ]
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implicit none
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BEGIN_DOC
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! Weight for Zero-variance in DMC
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END_DOC
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dmc_zv_weight = 1.d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, dmc_zv_weight_half ]
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implicit none
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BEGIN_DOC
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! Weight for Zero-variance in DMC
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END_DOC
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dmc_zv_weight_half = 1.d0
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END_PROVIDER
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!==========================================================================!
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! PROPERTIES !
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!==========================================================================!
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BEGIN_PROVIDER [ double precision, E_nucl ]
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implicit none
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BEGIN_DOC
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! Nuclear potential energy
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END_DOC
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E_nucl = 0.d0
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integer :: i, j
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do i=1,nucl_num
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do j=1,i-1
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E_nucl += nucl_charge(i)*nucl_charge(j)/nucl_dist(j,i)
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enddo
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enddo
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E_nucl_min = min(E_nucl,E_nucl_min)
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E_nucl_max = max(E_nucl,E_nucl_max)
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SOFT_TOUCH E_nucl_min E_nucl_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_pot ]
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implicit none
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BEGIN_DOC
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! Electronic Potential energy
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END_DOC
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E_pot = 0.d0
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integer :: i, j
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do i=1,elec_num
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E_pot += E_pot_elec(i)
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enddo
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E_pot_min = min(E_pot,E_pot_min)
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E_pot_max = max(E_pot,E_pot_max)
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SOFT_TOUCH E_pot_min E_pot_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_kin ]
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implicit none
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BEGIN_DOC
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! Electronic Kinetic energy : -1/2 (Lapl.Psi)/Psi
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END_DOC
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E_kin = 0.d0
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integer :: i
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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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E_kin -= 0.5d0*psi_lapl_psi_inv(i)
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enddo
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E_kin_min = min(E_kin,E_kin_min)
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E_kin_max = max(E_kin,E_kin_max)
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SOFT_TOUCH E_kin_min E_kin_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_loc ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Local energy : E_kin + E_pot + E_nucl
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END_DOC
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integer :: i
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E_loc = E_nucl
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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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E_loc += E_kin_elec(i) + E_pot_elec(i)
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enddo
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! ! Avoid divergence of E_loc
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! if (qmc_method == t_DMC) then
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! double precision :: delta_e
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! delta_e = E_loc-E_ref
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! E_loc = E_ref + erf(1.d0/(time_step*delta_e*time_step*delta_e)) * delta_e
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! endif
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E_loc_min = min(E_loc,E_loc_min)
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E_loc_max = max(E_loc,E_loc_max)
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SOFT_TOUCH E_loc_min E_loc_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_nocusp_weight ]
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psi_nocusp_weight = 1.d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_loc_nocusp ]
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implicit none
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BEGIN_DOC
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! Local energy without fitcusp
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END_DOC
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double precision :: psi_cusp_inv
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if (do_nucl_fitcusp) then
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psi_cusp_inv = psi_value_inv
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do_nucl_fitcusp = .False.
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TOUCH do_nucl_fitcusp
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psi_nocusp_weight = psi_value * psi_cusp_inv
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pdmc_norm_vmc_zv = psi_nocusp_weight
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E_loc_nocusp = E_loc
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do_nucl_fitcusp = .True.
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E_vmc_zv = E_loc_nocusp
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TOUCH do_nucl_fitcusp
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else
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E_loc_nocusp = E_loc
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E_vmc_zv = E_loc
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pdmc_norm_vmc_zv = psi_nocusp_weight
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psi_nocusp_weight = 1.d0
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_vmc_zv ]
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implicit none
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BEGIN_DOC
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! PDMC weight, computed in PDMC
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END_DOC
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E_vmc_zv = 0.d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pdmc_norm_vmc_zv ]
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implicit none
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BEGIN_DOC
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! PDMC norm
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END_DOC
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pdmc_norm_vmc_zv = 1.d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pdmc_w ]
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implicit none
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BEGIN_DOC
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! PDMC weight, computed in PDMC
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END_DOC
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pdmc_w = 1.d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pdmc_norm ]
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implicit none
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BEGIN_DOC
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! PDMC norm
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END_DOC
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pdmc_norm = 1.d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pdmc_norm_nocusp ]
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implicit none
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BEGIN_DOC
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! PDMC norm
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END_DOC
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pdmc_norm_nocusp = 1.d0
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END_PROVIDER
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