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https://gitlab.com/scemama/qmcchem.git
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Merge branch 'master' of github.com:scemama/qmcchem
This commit is contained in:
commit
7b9dbb84c1
@ -11,9 +11,6 @@ mo_basis
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mo_tot_num integer
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mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
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mo_classif character (mo_basis_mo_tot_num)
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mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
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mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
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mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
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mo_energy real (mo_basis_mo_tot_num)
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mo_occ real (mo_basis_mo_tot_num)
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mo_symmetry character*(8) (mo_basis_mo_tot_num)
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@ -48,11 +48,11 @@ subroutine pow_l(r,a,x1,x2,x3)
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end function
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BEGIN_PROVIDER [ real, ao_axis_block, ((-2*simd_sp+1):ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_grad_block_x, ((-2*simd_sp+1):ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_grad_block_y, ((-2*simd_sp+1):ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_grad_block_z, ((-2*simd_sp+1):ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_lapl_block, ((-2*simd_sp+1):ao_block_num_8) ]
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BEGIN_PROVIDER [ real, ao_axis_block, (ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_grad_block_x, (ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_grad_block_y, (ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_grad_block_z, (ao_block_num_8) ]
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&BEGIN_PROVIDER [ real, ao_axis_lapl_block, (ao_block_num_8) ]
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implicit none
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include '../types.F'
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@ -111,13 +111,13 @@ end function
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ao_axis_block(idx) = p023 * p10
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p023 = real_of_int(pow1) * p023
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ao_axis_grad_block_x(idx) = p023 * p11
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ao_axis_grad_block_y(idx) = p013 * p21
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ao_axis_grad_block_z(idx) = p012 * p31
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ao_axis_lapl_block(idx) = real_of_int(pow1-1) * p023 * p12 &
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+ real_of_int(pow2-1) * p013 * p22 &
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+ real_of_int(pow3-1) * p012 * p32
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ao_axis_grad_block_x(idx) = p023 * p11
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ao_axis_grad_block_y(idx) = p013 * p21
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ao_axis_grad_block_z(idx) = p012 * p31
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enddo
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@ -47,18 +47,6 @@ BEGIN_PROVIDER [ double precision, wf_extension ]
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SOFT_TOUCH wf_extension_min wf_extension_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, srmc_pop_weight ]
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implicit none
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BEGIN_DOC
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! Weight of the SRMC population
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END_DOC
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srmc_pop_weight = pop_weight_mult
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srmc_pop_weight_min = min(srmc_pop_weight,srmc_pop_weight_min)
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srmc_pop_weight_max = max(srmc_pop_weight,srmc_pop_weight_max)
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SOFT_TOUCH srmc_pop_weight_min srmc_pop_weight_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ]
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implicit none
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@ -44,8 +44,8 @@ END_SHELL
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real, allocatable :: elec_coord_tmp(:,:,:)
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integer :: mod_align
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double precision :: E_loc_save(walk_num_dmc_max)
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double precision :: E_loc_save_tmp(walk_num_dmc_max)
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double precision :: E_loc_save(4,walk_num_dmc_max)
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double precision :: E_loc_save_tmp(4,walk_num_dmc_max)
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double precision :: psi_value_save(walk_num)
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double precision :: psi_value_save_tmp(walk_num)
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double precision :: srmc_weight(walk_num)
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@ -124,7 +124,7 @@ END_SHELL
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psi_grad_psi_inv_z(i) = psi_grad_psi_inv_save(i,3,i_walk)
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enddo
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psi_value = psi_value_save(i_walk)
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E_loc = E_loc_save(i_walk)
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E_loc = E_loc_save(1,i_walk)
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enddo
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SOFT_TOUCH elec_coord psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z psi_value E_loc
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else
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@ -135,7 +135,7 @@ END_SHELL
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enddo
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TOUCH elec_coord
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psi_value_save(i_walk) = psi_value
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E_loc_save(i_walk) = E_loc
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E_loc_save(:,i_walk) = E_loc
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endif
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double precision :: p,q
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@ -144,19 +144,54 @@ END_SHELL
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call brownian_step(p,q,accepted,delta_x)
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if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
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delta = ((E_loc+E_loc_save(i_walk))*0.5d0 - E_ref) * p
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if ( delta > thr ) then
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srmc_weight(i_walk) = dexp(-dtime_step*thr)
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else if ( delta < -thr ) then
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srmc_weight(i_walk) = dexp(dtime_step*thr)
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else
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! delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
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! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
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delta = (9.d0*E_loc+19.d0*E_loc_save(1,i_walk)- &
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5.d0*E_loc_save(2,i_walk)+E_loc_save(3,i_walk))/24.d0
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! delta = -((-251.d0*E_loc)-646.d0*E_loc_save(1,i_walk)+264.d0*E_loc_save(2,i_walk)-&
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! 106.d0*E_loc_save(3,i_walk)+19.d0*E_loc_save(4,i_walk))/720.d0
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delta = (delta - E_ref)*p
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if (delta >= 0.d0) then
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srmc_weight(i_walk) = dexp(-dtime_step*delta)
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else
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srmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
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endif
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! if (accepted) then
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! ! Compute correction to past weights
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! double precision :: delta_old, delta_new
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! delta_old = (9.d0*E_loc_save(1,i_walk)+19.d0*E_loc_save(2,i_walk)-&
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! 5.d0*E_loc_save(3,i_walk)+E_loc_save(4,i_walk))/24.d0 - E_ref
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!
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!
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! if (delta_old >= 0.d0) then
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! srmc_weight(i_walk) = srmc_weight(i_walk) * dexp(dtime_step*delta_old)
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! else
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! srmc_weight(i_walk) = srmc_weight(i_walk) * (2.d0-dexp(-dtime_step*delta_old))
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! endif
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!
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! delta_new = (-(E_loc_save_tmp(3,i_walk)-13.d0*E_loc_save_tmp(2,i_walk)&
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! -13.d0*E_loc_save_tmp(1,i_walk)+E_loc))/24.d0 - E_ref
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!
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! if (delta_new >= 0.d0) then
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! srmc_weight(i_walk) = srmc_weight(i_walk) * dexp(-dtime_step*delta_new)
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! else
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! srmc_weight(i_walk) = srmc_weight(i_walk) * (2.d0-dexp(dtime_step*delta_new) )
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! endif
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!
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! endif
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elec_coord(elec_num+1,1) += p*time_step
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elec_coord(elec_num+1,2) = E_loc
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elec_coord(elec_num+1,3) = srmc_weight(i_walk) * pop_weight_mult
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elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult
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do l=1,3
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do i=1,elec_num+1
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elec_coord_full(i,l,i_walk) = elec_coord(i,l)
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enddo
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enddo
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@ -167,25 +202,30 @@ END_SHELL
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enddo
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psi_value_save(i_walk) = psi_value
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E_loc_save(i_walk) = E_loc
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if (accepted) then
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E_loc_save(4,i_walk) = E_loc_save(3,i_walk)
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E_loc_save(3,i_walk) = E_loc_save(2,i_walk)
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E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
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E_loc_save(1,i_walk) = E_loc
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endif
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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t = """
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if (calc_$X) then
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! Kahan's summation algorithm to compute these sums reducing the rounding error:
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! $X_srmc_block_walk += $X * pop_weight_mult * srmc_weight(i_walk)
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! $X_2_srmc_block_walk += $X_2 * pop_weight_mult * srmc_weight(i_walk)
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! $X_srmc_block_walk += $X * srmc_pop_weight_mult * srmc_weight(i_walk)
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! $X_2_srmc_block_walk += $X_2 * srmc_pop_weight_mult * srmc_weight(i_walk)
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! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
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$X_srmc_block_walk_kahan($D2 3) = $X * pop_weight_mult * srmc_weight(i_walk) - $X_srmc_block_walk_kahan($D2 1)
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$X_srmc_block_walk_kahan($D2 3) = $X * srmc_pop_weight_mult * srmc_weight(i_walk) - $X_srmc_block_walk_kahan($D2 1)
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$X_srmc_block_walk_kahan($D2 2) = $X_srmc_block_walk $D1 + $X_srmc_block_walk_kahan($D2 3)
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$X_srmc_block_walk_kahan($D2 1) = ($X_srmc_block_walk_kahan($D2 2) - $X_srmc_block_walk $D1 ) &
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- $X_srmc_block_walk_kahan($D2 3)
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$X_srmc_block_walk $D1 = $X_srmc_block_walk_kahan($D2 2)
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$X_2_srmc_block_walk_kahan($D2 3) = $X_2 * pop_weight_mult * srmc_weight(i_walk) - $X_2_srmc_block_walk_kahan($D2 1)
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$X_2_srmc_block_walk_kahan($D2 3) = $X_2 * srmc_pop_weight_mult * srmc_weight(i_walk) - $X_2_srmc_block_walk_kahan($D2 1)
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$X_2_srmc_block_walk_kahan($D2 2) = $X_2_srmc_block_walk $D1 + $X_2_srmc_block_walk_kahan($D2 3)
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$X_2_srmc_block_walk_kahan($D2 1) = ($X_2_srmc_block_walk_kahan($D2 2) - $X_2_srmc_block_walk $D1 ) &
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- $X_2_srmc_block_walk_kahan($D2 3)
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@ -203,7 +243,7 @@ for p in properties:
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END_SHELL
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block_weight += pop_weight_mult * srmc_weight(i_walk)
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block_weight += srmc_pop_weight_mult * srmc_weight(i_walk)
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else
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srmc_weight(i_walk) = 0.d0
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@ -221,15 +261,15 @@ END_SHELL
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! Eventually, recompute the weight of the population
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if (srmc_projection_step == 1) then
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pop_weight_mult = 1.d0
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srmc_pop_weight_mult = 1.d0
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do k=1,srmc_projection
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pop_weight_mult *= pop_weight(k)
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srmc_pop_weight_mult *= srmc_pop_weight(k)
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enddo
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endif
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! Remove contribution of the old value of the weight at the new
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! projection step
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pop_weight_mult *= 1.d0/pop_weight(srmc_projection_step)
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srmc_pop_weight_mult *= 1.d0/srmc_pop_weight(srmc_projection_step)
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! Compute the new weight of the population
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double precision :: sum_weight
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@ -237,10 +277,10 @@ END_SHELL
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do k=1,walk_num
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sum_weight += srmc_weight(k)
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enddo
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pop_weight(srmc_projection_step) = sum_weight/dble(walk_num)
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srmc_pop_weight(srmc_projection_step) = sum_weight/dble(walk_num)
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! Update the running population weight
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pop_weight_mult *= pop_weight(srmc_projection_step)
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srmc_pop_weight_mult *= srmc_pop_weight(srmc_projection_step)
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! Reconfiguration
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integer :: ipos(walk_num)
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@ -257,7 +297,7 @@ END_SHELL
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enddo
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enddo
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psi_value_save_tmp(k) = psi_value_save(k)
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E_loc_save_tmp(k) = E_loc_save(k)
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E_loc_save_tmp(:,k) = E_loc_save(:,k)
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enddo
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integer :: ipm
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@ -272,7 +312,7 @@ END_SHELL
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enddo
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enddo
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psi_value_save(k) = psi_value_save_tmp(ipm)
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E_loc_save(k) = E_loc_save_tmp(ipm)
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E_loc_save(:,k) = E_loc_save_tmp(:,ipm)
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enddo
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call system_clock(cpu1, count_rate, count_max)
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@ -287,7 +327,7 @@ END_SHELL
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cpu2 = cpu1
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endif
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SOFT_TOUCH elec_coord_full pop_weight_mult
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SOFT_TOUCH elec_coord_full srmc_pop_weight_mult
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first_loop = .False.
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@ -314,12 +354,12 @@ END_SHELL
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pop_weight_mult ]
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BEGIN_PROVIDER [ double precision, srmc_pop_weight_mult ]
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implicit none
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BEGIN_DOC
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! Population weight of SRMC
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END_DOC
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pop_weight_mult = pop_weight(srmc_projection)
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srmc_pop_weight_mult = srmc_pop_weight(srmc_projection)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, srmc_projection ]
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@ -335,12 +375,12 @@ END_PROVIDER
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srmc_projection_step = 0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pop_weight, (0:srmc_projection+1) ]
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BEGIN_PROVIDER [ double precision, srmc_pop_weight, (0:srmc_projection+1) ]
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implicit none
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BEGIN_DOC
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! Population weight of SRMC
|
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END_DOC
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pop_weight = 1.d0
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srmc_pop_weight = 1.d0
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END_PROVIDER
|
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|
||||
|
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|
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768
src/det.irp.f
768
src/det.irp.f
File diff suppressed because it is too large
Load Diff
@ -148,8 +148,8 @@ END_PROVIDER
|
||||
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||||
BEGIN_PROVIDER [ real, elec_dist, (elec_num_8,elec_num) ]
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||||
&BEGIN_PROVIDER [ real, elec_dist_vec_x, (elec_num_8,elec_num) ]
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&BEGIN_PROVIDER [ real, elec_dist_vec_y, ((-simd_sp+1):elec_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, elec_dist_vec_z, ((-2*simd_sp+1):elec_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, elec_dist_vec_y, (elec_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, elec_dist_vec_z, (elec_num_8,elec_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Electron-electron distances
|
||||
@ -171,19 +171,15 @@ END_PROVIDER
|
||||
|
||||
do ie2 = 1,elec_num
|
||||
real :: x, y, z
|
||||
real :: x2, y2, z2
|
||||
x = elec_coord(ie2,1)
|
||||
y = elec_coord(ie2,2)
|
||||
z = elec_coord(ie2,3)
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!DIR$ LOOP COUNT (200)
|
||||
do ie1 = 1,elec_num
|
||||
elec_dist_vec_x(ie1,ie2) = elec_coord(ie1,1) - x
|
||||
elec_dist_vec_y(ie1,ie2) = elec_coord(ie1,2) - y
|
||||
elec_dist_vec_z(ie1,ie2) = elec_coord(ie1,3) - z
|
||||
enddo
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!DIR$ LOOP COUNT (200)
|
||||
do ie1 = 1,elec_num
|
||||
elec_dist(ie1,ie2) = sqrt( &
|
||||
elec_dist_vec_x(ie1,ie2)*elec_dist_vec_x(ie1,ie2) + &
|
||||
elec_dist_vec_y(ie1,ie2)*elec_dist_vec_y(ie1,ie2) + &
|
||||
|
||||
@ -52,8 +52,6 @@ data = [ \
|
||||
|
||||
data_no_set = [\
|
||||
("mo_basis_mo_tot_num" , "integer" , ""),
|
||||
("mo_basis_mo_active_num" , "integer" , ""),
|
||||
("mo_basis_mo_closed_num" , "integer" , ""),
|
||||
("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
||||
("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
||||
("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
|
||||
|
||||
166
src/mo.irp.f
166
src/mo.irp.f
@ -76,7 +76,6 @@ BEGIN_PROVIDER [ real, mo_coef, (ao_num_8,mo_num_8) ]
|
||||
f = 1./mo_scale
|
||||
do j=1,mo_num
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!DIR$ LOOP COUNT (2000)
|
||||
do i=1,ao_num_8
|
||||
mo_coef(i,j) *= f
|
||||
enddo
|
||||
@ -138,11 +137,11 @@ BEGIN_PROVIDER [ real, mo_coef_transp_present, (num_present_mos_8,ao_num_8) ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ real, mo_value_transp, ((-simd_sp+1):mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_grad_transp_x, ((-2*simd_sp+1):mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_grad_transp_y, ((-3*simd_sp+1):mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_grad_transp_z, ((-4*simd_sp+1):mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_lapl_transp, ((-5*simd_sp+1):mo_num_8,elec_num) ]
|
||||
BEGIN_PROVIDER [ real, mo_value_transp, (mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_grad_transp_x, (mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_grad_transp_y, (mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_grad_transp_z, (mo_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, mo_lapl_transp, (mo_num_8,elec_num) ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
@ -218,7 +217,6 @@ END_PROVIDER
|
||||
cycle
|
||||
endif
|
||||
r_inv = nucl_elec_dist_inv(k,i)
|
||||
!DIR$ LOOP COUNT (500)
|
||||
do j=1,mo_num
|
||||
mo_value_transp(j,i) = mo_value_transp(j,i) + nucl_fitcusp_param(1,j,k) +&
|
||||
r * (nucl_fitcusp_param(2,j,k) + &
|
||||
@ -250,7 +248,6 @@ END_PROVIDER
|
||||
! Scale off-diagonal elements
|
||||
t = prepare_walkers_t
|
||||
do i=1,mo_num
|
||||
!DIR$ LOOP COUNT (100)
|
||||
do j=1,elec_alpha_num
|
||||
if (i /= j) then
|
||||
mo_value_transp(i,j) *= t
|
||||
@ -260,7 +257,6 @@ END_PROVIDER
|
||||
mo_lapl_transp(i,j) *= t
|
||||
endif
|
||||
enddo
|
||||
!DIR$ LOOP COUNT (100)
|
||||
do j=1,elec_beta_num
|
||||
if (i /= j) then
|
||||
mo_value_transp(i,j+elec_alpha_num) *= t
|
||||
@ -284,7 +280,6 @@ END_PROVIDER
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ real, mo_value, (elec_num_8,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -300,7 +295,7 @@ BEGIN_PROVIDER [ real, mo_value, (elec_num_8,mo_num) ]
|
||||
!DIR$ VECTOR ALIGNED
|
||||
mo_value = 0.
|
||||
endif
|
||||
call transpose(mo_value_transp(1,1),mo_num_8+simd_sp,mo_value,elec_num_8,mo_num,elec_num)
|
||||
call transpose(mo_value_transp(1,1),mo_num_8,mo_value,elec_num_8,mo_num,elec_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -328,26 +323,10 @@ END_PROVIDER
|
||||
PROVIDE primitives_reduced
|
||||
endif
|
||||
! Transpose x last for cache efficiency
|
||||
call transpose_to_dp(mo_grad_transp_y(1,1),mo_num_8+3*simd_sp,mo_grad_y(1,1),elec_num_8,mo_num,elec_num)
|
||||
call transpose_to_dp(mo_grad_transp_z(1,1),mo_num_8+4*simd_sp,mo_grad_z(1,1),elec_num_8,mo_num,elec_num)
|
||||
call transpose_to_dp(mo_grad_transp_x(1,1),mo_num_8+2*simd_sp,mo_grad_x(1,1),elec_num_8,mo_num,elec_num)
|
||||
call transpose_to_dp(mo_grad_transp_y(1,1),mo_num_8,mo_grad_y(1,1),elec_num_8,mo_num,elec_num)
|
||||
call transpose_to_dp(mo_grad_transp_z(1,1),mo_num_8,mo_grad_z(1,1),elec_num_8,mo_num,elec_num)
|
||||
call transpose_to_dp(mo_grad_transp_x(1,1),mo_num_8,mo_grad_x(1,1),elec_num_8,mo_num,elec_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_grad_lapl, (4,elec_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gradients and laplacian
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do j=1,mo_num
|
||||
do i=1,elec_num
|
||||
mo_grad_lapl(1,i,j) = mo_grad_x(i,j)
|
||||
mo_grad_lapl(2,i,j) = mo_grad_y(i,j)
|
||||
mo_grad_lapl(3,i,j) = mo_grad_z(i,j)
|
||||
mo_grad_lapl(4,i,j) = mo_lapl (i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -365,7 +344,51 @@ BEGIN_PROVIDER [ double precision, mo_lapl, (elec_num_8,mo_num) ]
|
||||
!DIR$ VECTOR ALIGNED
|
||||
mo_lapl = 0.d0
|
||||
endif
|
||||
call transpose_to_dp(mo_lapl_transp(1,1),mo_num_8+5*simd_sp,mo_lapl,elec_num_8,mo_num,elec_num)
|
||||
call transpose_to_dp(mo_lapl_transp(1,1),mo_num_8,mo_lapl,elec_num_8,mo_num,elec_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_grad_lapl_alpha, (4,elec_alpha_num,mo_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_grad_lapl_beta , (4,elec_alpha_num+1:elec_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gradients and laplacian
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do j=1,mo_num
|
||||
do i=1,elec_alpha_num
|
||||
mo_grad_lapl_alpha(1,i,j) = mo_grad_transp_x(j,i)
|
||||
mo_grad_lapl_alpha(2,i,j) = mo_grad_transp_y(j,i)
|
||||
mo_grad_lapl_alpha(3,i,j) = mo_grad_transp_z(j,i)
|
||||
mo_grad_lapl_alpha(4,i,j) = mo_lapl_transp (j,i)
|
||||
enddo
|
||||
enddo
|
||||
do j=1,mo_num
|
||||
do i=elec_alpha_num+1,elec_num
|
||||
mo_grad_lapl_beta(1,i,j) = mo_grad_transp_x(j,i)
|
||||
mo_grad_lapl_beta(2,i,j) = mo_grad_transp_y(j,i)
|
||||
mo_grad_lapl_beta(3,i,j) = mo_grad_transp_z(j,i)
|
||||
mo_grad_lapl_beta(4,i,j) = mo_lapl_transp (j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_grad_lapl_transp, (4,mo_num,elec_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gradients and laplacian
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i=1,elec_num
|
||||
do j=1,mo_num
|
||||
mo_grad_lapl_transp(1,j,i) = mo_grad_transp_x(j,i)
|
||||
mo_grad_lapl_transp(2,j,i) = mo_grad_transp_y(j,i)
|
||||
mo_grad_lapl_transp(3,j,i) = mo_grad_transp_z(j,i)
|
||||
mo_grad_lapl_transp(4,j,i) = mo_lapl_transp (j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -419,7 +442,6 @@ BEGIN_PROVIDER [ double precision , mo_value_at_nucl, (mo_num_8,nucl_num) ]
|
||||
|
||||
PROVIDE ao_value_p
|
||||
|
||||
!DIR$ LOOP COUNT (2000)
|
||||
do i=1,ao_num
|
||||
if (ao_nucl(i) /= k) then
|
||||
ao_value_at_nucl_no_S(i) = ao_value_p(i)
|
||||
@ -461,7 +483,6 @@ END_PROVIDER
|
||||
point(3) = nucl_coord(k,3)+ nucl_fitcusp_radius(k)
|
||||
TOUCH point
|
||||
|
||||
!DIR$ LOOP COUNT (2000)
|
||||
do j=1,ao_num
|
||||
ao_value_at_fitcusp_radius(j,k) = ao_value_p(j)
|
||||
ao_grad_at_fitcusp_radius(j,k) = ao_grad_p(j,3)
|
||||
@ -615,7 +636,6 @@ BEGIN_PROVIDER [ real, nucl_fitcusp_param, (4,mo_num,nucl_num) ]
|
||||
cycle
|
||||
endif
|
||||
R = nucl_fitcusp_radius(k)
|
||||
!DIR$ LOOP COUNT (500)
|
||||
do i=1,mo_num
|
||||
double precision :: lap_phi, grad_phi, phi, eta
|
||||
lap_phi = mo_lapl_at_fitcusp_radius(i,k)
|
||||
@ -681,9 +701,15 @@ subroutine sparse_full_mv(A,LDA, &
|
||||
|
||||
! LDC and LDA have to be factors of simd_sp
|
||||
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!DIR$ LOOP COUNT (256)
|
||||
!$OMP SIMD
|
||||
IRP_IF NO_PREFETCH
|
||||
IRP_ELSE
|
||||
call MM_PREFETCH (A(j,indices(1)),3)
|
||||
call MM_PREFETCH (A(j,indices(2)),3)
|
||||
call MM_PREFETCH (A(j,indices(3)),3)
|
||||
call MM_PREFETCH (A(j,indices(4)),3)
|
||||
IRP_ENDIF
|
||||
|
||||
!DIR$ SIMD
|
||||
do j=1,LDC
|
||||
C1(j) = 0.
|
||||
C2(j) = 0.
|
||||
@ -691,11 +717,11 @@ subroutine sparse_full_mv(A,LDA, &
|
||||
C4(j) = 0.
|
||||
C5(j) = 0.
|
||||
enddo
|
||||
!$OMP END SIMD
|
||||
|
||||
kmax2 = ishft(indices(0),-2)
|
||||
kmax2 = ishft(kmax2,2)
|
||||
kmax3 = indices(0)
|
||||
!DIR$ LOOP COUNT (200)
|
||||
|
||||
do kao=1,kmax2,4
|
||||
k_vec(1) = indices(kao )
|
||||
k_vec(2) = indices(kao+1)
|
||||
@ -712,19 +738,6 @@ subroutine sparse_full_mv(A,LDA, &
|
||||
d32 = B2(kao+2)
|
||||
d42 = B2(kao+3)
|
||||
|
||||
!DIR$ LOOP COUNT (256)
|
||||
do k=0,LDA-1,$IRP_ALIGN/4
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!$OMP SIMD
|
||||
do j=1,$IRP_ALIGN/4
|
||||
C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11 + A(j+k,k_vec(2))*d21&
|
||||
+ A(j+k,k_vec(3))*d31 + A(j+k,k_vec(4))*d41
|
||||
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 + A(j+k,k_vec(2))*d22&
|
||||
+ A(j+k,k_vec(3))*d32 + A(j+k,k_vec(4))*d42
|
||||
enddo
|
||||
!$OMP END SIMD
|
||||
enddo
|
||||
|
||||
d13 = B3(kao )
|
||||
d23 = B3(kao+1)
|
||||
d33 = B3(kao+2)
|
||||
@ -735,38 +748,47 @@ subroutine sparse_full_mv(A,LDA, &
|
||||
d34 = B4(kao+2)
|
||||
d44 = B4(kao+3)
|
||||
|
||||
!DIR$ LOOP COUNT (256)
|
||||
do k=0,LDA-1,$IRP_ALIGN/4
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!$OMP SIMD
|
||||
do j=1,$IRP_ALIGN/4
|
||||
C3(j+k) = C3(j+k) + A(j+k,k_vec(1))*d13 + A(j+k,k_vec(2))*d23&
|
||||
+ A(j+k,k_vec(3))*d33 + A(j+k,k_vec(4))*d43
|
||||
C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14 + A(j+k,k_vec(2))*d24&
|
||||
+ A(j+k,k_vec(3))*d34 + A(j+k,k_vec(4))*d44
|
||||
enddo
|
||||
!$OMP END SIMD
|
||||
enddo
|
||||
|
||||
d15 = B5(kao )
|
||||
d25 = B5(kao+1)
|
||||
d35 = B5(kao+2)
|
||||
d45 = B5(kao+3)
|
||||
|
||||
!DIR$ LOOP COUNT (256)
|
||||
do k=0,LDA-1,$IRP_ALIGN/4
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!$OMP SIMD
|
||||
!DIR$ SIMD FIRSTPRIVATE(d11,d21,d31,d41)
|
||||
do j=1,$IRP_ALIGN/4
|
||||
IRP_IF NO_PREFETCH
|
||||
IRP_ELSE
|
||||
call MM_PREFETCH (A(j+k,indices(kao+4)),3)
|
||||
call MM_PREFETCH (A(j+k,indices(kao+5)),3)
|
||||
call MM_PREFETCH (A(j+k,indices(kao+6)),3)
|
||||
call MM_PREFETCH (A(j+k,indices(kao+7)),3)
|
||||
IRP_ENDIF
|
||||
C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11 + A(j+k,k_vec(2))*d21&
|
||||
+ A(j+k,k_vec(3))*d31 + A(j+k,k_vec(4))*d41
|
||||
enddo
|
||||
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!DIR$ SIMD FIRSTPRIVATE(d12,d22,d32,d42,d13,d23,d33,d43)
|
||||
do j=1,$IRP_ALIGN/4
|
||||
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 + A(j+k,k_vec(2))*d22&
|
||||
+ A(j+k,k_vec(3))*d32 + A(j+k,k_vec(4))*d42
|
||||
C3(j+k) = C3(j+k) + A(j+k,k_vec(1))*d13 + A(j+k,k_vec(2))*d23&
|
||||
+ A(j+k,k_vec(3))*d33 + A(j+k,k_vec(4))*d43
|
||||
enddo
|
||||
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!DIR$ SIMD FIRSTPRIVATE(d14,d24,d34,d44,d15,d25,d35,d45)
|
||||
do j=1,$IRP_ALIGN/4
|
||||
C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14 + A(j+k,k_vec(2))*d24&
|
||||
+ A(j+k,k_vec(3))*d34 + A(j+k,k_vec(4))*d44
|
||||
C5(j+k) = C5(j+k) + A(j+k,k_vec(1))*d15 + A(j+k,k_vec(2))*d25&
|
||||
+ A(j+k,k_vec(3))*d35 + A(j+k,k_vec(4))*d45
|
||||
enddo
|
||||
!$OMP END SIMD
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
!DIR$ LOOP COUNT (200)
|
||||
do kao = kmax2+1, kmax3
|
||||
k_vec(1) = indices(kao)
|
||||
d11 = B1(kao)
|
||||
@ -775,10 +797,9 @@ subroutine sparse_full_mv(A,LDA, &
|
||||
d14 = B4(kao)
|
||||
d15 = B5(kao)
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!DIR$ LOOP COUNT (256)
|
||||
do k=0,LDA-1,simd_sp
|
||||
do k=0,LDA-1,$IRP_ALIGN/4
|
||||
!DIR$ VECTOR ALIGNED
|
||||
!$OMP SIMD
|
||||
!DIR$ SIMD FIRSTPRIVATE(d11,d12,d13,d14,d15)
|
||||
do j=1,$IRP_ALIGN/4
|
||||
C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11
|
||||
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12
|
||||
@ -786,7 +807,6 @@ subroutine sparse_full_mv(A,LDA, &
|
||||
C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14
|
||||
C5(j+k) = C5(j+k) + A(j+k,k_vec(1))*d15
|
||||
enddo
|
||||
!$OMP END SIMD
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user