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Lagrange interpolation in pseudo
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@ -261,18 +261,20 @@ BEGIN_PROVIDER [ double precision, pseudo_mo_term, (mo_num,elec_num) ]
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! \sum < Ylm | MO > x Ylm(r) x V_nl(r)
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END_DOC
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integer :: ii,i,j,l,m,k,n,kk
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double precision :: r, dr_inv
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double precision :: r, w0, w1, w2, ndr
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double precision :: tmp(pseudo_non_loc_dim_8,mo_num)
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double precision, save :: dr_inv, dr
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: tmp
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integer, save :: ifirst = 0
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if (ifirst == 0) then
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pseudo_mo_term = 0.d0
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ifirst = 1
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dr_inv = dble(pseudo_grid_size)/pseudo_grid_rmax
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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endif
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PROVIDE pseudo_ylm present_mos mo_pseudo_grid_scaled pseudo_non_loc_dim_count
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dr_inv = dble(pseudo_grid_size)/pseudo_grid_rmax
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do j=1,elec_num
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tmp = 0.d0
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kk=0
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@ -280,11 +282,25 @@ BEGIN_PROVIDER [ double precision, pseudo_mo_term, (mo_num,elec_num) ]
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r = nucl_elec_dist(k,j)
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n = 1 + int(0.5+r*dr_inv)
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if (n<=pseudo_grid_size) then
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if (n == pseudo_grid_size) then
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n = n-1
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else if (n == 1) then
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n = 2
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endif
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ndr = dble(n-1)*dr
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w0 = -(r-ndr+dr)*dr_inv
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w1 = -(r-ndr)*dr_inv*0.5d0
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w2 = -(r-ndr-dr)*dr_inv
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do ii=1,num_present_mos
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i = present_mos(ii)
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!DIR$ LOOP COUNT(4)
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do l=kk+1,kk+pseudo_non_loc_dim_count(k)
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tmp(l,i) = mo_pseudo_grid_scaled (l,i,n) * pseudo_ylm(l,j)
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tmp(l,i) = ( ( mo_pseudo_grid_scaled (l,i,n-1) * w1 - &
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mo_pseudo_grid_scaled (l,i,n ) * w0 ) * w2 + &
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mo_pseudo_grid_scaled (l,i,n+1) * w1 * w0 ) &
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* pseudo_ylm(l,j)
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enddo
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enddo
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endif
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