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Merge branch 'release/v1.0.0'

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Anthony Scemama 2016-01-29 21:33:21 +01:00
commit 1a21f891e3
1 changed files with 19 additions and 3 deletions
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22
src/pseudo.irp.f
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@ -261,18 +261,20 @@ BEGIN_PROVIDER [ double precision, pseudo_mo_term, (mo_num,elec_num) ]
! \sum < Ylm | MO > x Ylm(r) x V_nl(r) ! \sum < Ylm | MO > x Ylm(r) x V_nl(r)
END_DOC END_DOC
integer :: ii,i,j,l,m,k,n,kk integer :: ii,i,j,l,m,k,n,kk
double precision :: r, dr_inv double precision :: r, w0, w1, w2, ndr
double precision :: tmp(pseudo_non_loc_dim_8,mo_num) double precision :: tmp(pseudo_non_loc_dim_8,mo_num)
double precision, save :: dr_inv, dr
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: tmp !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: tmp
integer, save :: ifirst = 0 integer, save :: ifirst = 0
if (ifirst == 0) then if (ifirst == 0) then
pseudo_mo_term = 0.d0 pseudo_mo_term = 0.d0
ifirst = 1 ifirst = 1
dr_inv = dble(pseudo_grid_size)/pseudo_grid_rmax
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
endif endif
PROVIDE pseudo_ylm present_mos mo_pseudo_grid_scaled pseudo_non_loc_dim_count PROVIDE pseudo_ylm present_mos mo_pseudo_grid_scaled pseudo_non_loc_dim_count
dr_inv = dble(pseudo_grid_size)/pseudo_grid_rmax
do j=1,elec_num do j=1,elec_num
tmp = 0.d0 tmp = 0.d0
kk=0 kk=0
@ -280,11 +282,25 @@ BEGIN_PROVIDER [ double precision, pseudo_mo_term, (mo_num,elec_num) ]
r = nucl_elec_dist(k,j) r = nucl_elec_dist(k,j)
n = 1 + int(0.5+r*dr_inv) n = 1 + int(0.5+r*dr_inv)
if (n<=pseudo_grid_size) then if (n<=pseudo_grid_size) then
if (n == pseudo_grid_size) then
n = n-1
else if (n == 1) then
n = 2
endif
ndr = dble(n-1)*dr
w0 = -(r-ndr+dr)*dr_inv
w1 = -(r-ndr)*dr_inv*0.5d0
w2 = -(r-ndr-dr)*dr_inv
do ii=1,num_present_mos do ii=1,num_present_mos
i = present_mos(ii) i = present_mos(ii)
!DIR$ LOOP COUNT(4) !DIR$ LOOP COUNT(4)
do l=kk+1,kk+pseudo_non_loc_dim_count(k) do l=kk+1,kk+pseudo_non_loc_dim_count(k)
tmp(l,i) = mo_pseudo_grid_scaled (l,i,n) * pseudo_ylm(l,j) tmp(l,i) = ( ( mo_pseudo_grid_scaled (l,i,n-1) * w1 - &
mo_pseudo_grid_scaled (l,i,n ) * w0 ) * w2 + &
mo_pseudo_grid_scaled (l,i,n+1) * w1 * w0 ) &
* pseudo_ylm(l,j)
enddo enddo
enddo enddo
endif endif