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qmcchem/src/AO/ao_oneD.irp.f
Anthony Scemama 9580050b80 Added AO
2015-12-19 03:32:49 +01:00

353 lines
11 KiB
Fortran
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BEGIN_PROVIDER [ logical, compute_all_aos ]
implicit none
BEGIN_DOC
! If true, compute all AOs
END_DOC
compute_all_aos = .not. do_nucl_fitcusp
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_elec ]
implicit none
BEGIN_DOC
! Current electron in AO evaluation
END_DOC
ao_elec = 1
END_PROVIDER
BEGIN_PROVIDER [ real, ao_radius, (ao_num_8) ]
&BEGIN_PROVIDER [ real, ao_radius_sorted, (ao_num_8) ]
&BEGIN_PROVIDER [ real, nucl_radius, (nucl_num_8) ]
&BEGIN_PROVIDER [ integer, ao_radius_order, (ao_num_8) ]
implicit none
BEGIN_DOC
! Radius of the AOs
!
! Radius of the nuclei
!
! Indices of the AOs per nucleus ordered by ao_radius in descending order
END_DOC
integer :: i,k, inucl
real :: to_sort(ao_num)
!DIR$ VECTOR ALIGNED
nucl_radius = 0.
!DIR$ VECTOR ALIGNED
do i=1,ao_num
ao_radius_order(i) = i
enddo
do i=1,ao_num
ao_radius(i) = 0.
do k=1,ao_prim_num(i)
ao_radius(i) = max(20./ao_expo_transp(k,i), ao_radius(i))
enddo
to_sort(i) = 1./ao_radius(i)
inucl = ao_nucl(i)
nucl_radius(inucl) = max(nucl_radius(inucl),ao_radius(i))
enddo
!DIR$ VECTOR ALIGNED
nucl_radius = sqrt(nucl_radius)
integer :: istart, iend
do inucl=1,nucl_num
istart = ao_nucl_idx(1,inucl)
iend = ao_nucl_idx(2,inucl)
call isort(to_sort(istart),ao_radius_order(istart),(iend-istart+1))
enddo
ao_radius_sorted = ao_radius
call set_order(ao_radius_sorted,ao_radius_order,ao_num)
END_PROVIDER
BEGIN_PROVIDER [ real, ao_oneD_block, (ao_num_8) ]
&BEGIN_PROVIDER [ integer, ao_oneD_prim_non_zero_idx, ((-simd_sp+1):ao_num_8) ]
&BEGIN_PROVIDER [ real, ao_oneD_lapl_block, (ao_num_8) ]
&BEGIN_PROVIDER [ real, ao_oneD_grad_block_z, (ao_num_8) ]
&BEGIN_PROVIDER [ real, ao_oneD_grad_block_y, (ao_num_8) ]
&BEGIN_PROVIDER [ real, ao_oneD_grad_block_x, (ao_num_8) ]
&BEGIN_PROVIDER [ integer, ao_block_num ]
&BEGIN_PROVIDER [ integer, ao_block_num_8 ]
implicit none
BEGIN_DOC
! Gradients and Laplacians of the primitive AOs
END_DOC
PROVIDE nucl_elec_dist
PROVIDE ao_power
PROVIDE ao_expo_unique
PROVIDE ao_expo_transp
PROVIDE ao_coef_transp
PROVIDE compute_all_aos
PROVIDE ao_prim_num
PROVIDE ao_expo
PROVIDE nucl_fitcusp_radius
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
!DIR$ VECTOR ALIGNED
ao_oneD_prim_non_zero_idx = 0.
ao_oneD_block = 0.
ao_oneD_lapl_block = 0.
ao_oneD_grad_block_x = 0.
ao_oneD_grad_block_y = 0.
ao_oneD_grad_block_z = 0.
endif
real :: ao_oneD_prim_block
real :: buffer2
real :: b1, b2, b3, b4
integer :: i, j, k, idx, l, m
real :: rtemp, r, r2
integer :: inucl, istart, iend, idx0, ii
real :: buffer(-simd_sp+1:max(ao_nucl_idx(2,nucl_num), ao_expo_unique_nucl_idx(2,nucl_num)) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: buffer
j = ao_elec
real :: d
real, parameter :: rdm = 20.
idx = 1
!DIR$ VECTOR ALIGNED
buffer = 0.
do inucl=1,nucl_num
r = nucl_elec_dist(inucl,j)
if (r > nucl_radius(inucl)) then
cycle
else
r2 = r*r
istart = ao_expo_unique_nucl_idx(1,inucl)
if (ao_expo_unique(istart)*r2 > rdm) then
cycle
endif
real :: dcomp
dcomp = rdm/r2
b1 = -nucl_elec_dist_vec(1,inucl,j)-nucl_elec_dist_vec(1,inucl,j)
b2 = -nucl_elec_dist_vec(2,inucl,j)-nucl_elec_dist_vec(2,inucl,j)
b3 = -nucl_elec_dist_vec(3,inucl,j)-nucl_elec_dist_vec(3,inucl,j)
b4 = 4.*r2
iend = ao_expo_unique_nucl_idx(2,inucl)
integer :: imax, istep
imax=istart+1
!DIR$ LOOP COUNT(20)
do while (imax<=iend .and. ao_expo_unique(imax) <= dcomp)
imax += 1
enddo
imax = imax-1
buffer(istart) = exp(-r2*ao_expo_unique(istart))
if (imax - istart == 0) then
continue
else if (imax - istart == 1) then
buffer(istart+1) = exp(-r2*ao_expo_unique(istart+1))
else if (imax - istart == 2) then
buffer(istart+1) = exp(-r2*ao_expo_unique(istart+1))
buffer(istart+2) = exp(-r2*ao_expo_unique(istart+2))
else
!DIR$ VECTOR UNALIGNED
!DIR$ LOOP COUNT MIN(3)
do i=istart+1,imax
buffer(i) = exp(-r2*ao_expo_unique(i))
enddo
endif
istart = ao_nucl_idx(1,inucl)
iend = ao_nucl_idx(2,inucl)
idx0 = idx
if ( r > nucl_fitcusp_radius(inucl) ) then
!DIR$ VECTOR UNALIGNED
do ii=istart,iend
if ( r2 > ao_radius_sorted(ii)) then
exit
endif
ao_oneD_prim_non_zero_idx(idx) = ao_radius_order(ii)
idx += 1
enddo
else if (.not.compute_all_aos) then
!DIR$ VECTOR UNALIGNED
do ii=istart,iend
if ( r2 > ao_radius_sorted(ii)) then
exit
endif
i = ao_radius_order(ii)
if ( .not.ao_power_is_zero(i) ) then
ao_oneD_prim_non_zero_idx(idx) = i
idx += 1
endif
enddo
else
!DIR$ VECTOR UNALIGNED
do ii=istart,iend
if ( r2 > ao_radius_sorted(ii)) then
exit
endif
ao_oneD_prim_non_zero_idx(idx) = ao_radius_order(ii)
idx += 1
enddo
endif
iend = idx-1
real :: f, g, h
integer :: lmax
i = ao_oneD_prim_non_zero_idx(idx0)
if (i==0) then
cycle
endif
lmax = ao_prim_num(i)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx0) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx0) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx0) = b1*f
ao_oneD_grad_block_y(idx0) = b2*f
ao_oneD_grad_block_z(idx0) = b3*f
select case (iend-idx0)
case (0)
continue
case (1)
i = ao_oneD_prim_non_zero_idx(idx0+1)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx0+1) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx0+1) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx0+1) = b1*f
ao_oneD_grad_block_y(idx0+1) = b2*f
ao_oneD_grad_block_z(idx0+1) = b3*f
lmax = max(ao_prim_num(i),lmax)
case (2)
i = ao_oneD_prim_non_zero_idx(idx0+1)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx0+1) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx0+1) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx0+1) = b1*f
ao_oneD_grad_block_y(idx0+1) = b2*f
ao_oneD_grad_block_z(idx0+1) = b3*f
lmax = max(ao_prim_num(i),lmax)
i = ao_oneD_prim_non_zero_idx(idx0+2)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx0+2) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx0+2) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx0+2) = b1*f
ao_oneD_grad_block_y(idx0+2) = b2*f
ao_oneD_grad_block_z(idx0+2) = b3*f
lmax = max(ao_prim_num(i),lmax)
case (3)
i = ao_oneD_prim_non_zero_idx(idx0+1)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx0+1) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx0+1) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx0+1) = b1*f
ao_oneD_grad_block_y(idx0+1) = b2*f
ao_oneD_grad_block_z(idx0+1) = b3*f
lmax = max(ao_prim_num(i),lmax)
i = ao_oneD_prim_non_zero_idx(idx0+2)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx0+2) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx0+2) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx0+2) = b1*f
ao_oneD_grad_block_y(idx0+2) = b2*f
ao_oneD_grad_block_z(idx0+2) = b3*f
lmax = max(ao_prim_num(i),lmax)
i = ao_oneD_prim_non_zero_idx(idx0+3)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx0+3) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx0+3) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx0+3) = b1*f
ao_oneD_grad_block_y(idx0+3) = b2*f
ao_oneD_grad_block_z(idx0+3) = b3*f
lmax = max(ao_prim_num(i),lmax)
case default
!DIR$ VECTOR UNALIGNED
!DIR$ LOOP COUNT MIN(4)
do idx=idx0+1,iend
i = ao_oneD_prim_non_zero_idx(idx)
g = buffer(ao_expo_unique_idx_1(i))
f = ao_coef(i,1)*g*ao_expo(i,1)
ao_oneD_block(idx) = ao_coef(i,1)*g
ao_oneD_lapl_block(idx) = f*(b4 * ao_expo(i,1)-6.)
ao_oneD_grad_block_x(idx) = b1*f
ao_oneD_grad_block_y(idx) = b2*f
ao_oneD_grad_block_z(idx) = b3*f
lmax = max(ao_prim_num(i),lmax)
enddo
end select
if (lmax == 1) then
idx = iend+1
cycle
endif
do idx=idx0,iend
i = ao_oneD_prim_non_zero_idx(idx)
if (ao_prim_num(i) == 1) then
cycle
endif
l = ao_prim_num(i)
ao_oneD_block(idx) = 0.
ao_oneD_lapl_block(idx) = 0.
f = 0.
g = 0.
h = 0.
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (8)
do k=1,l
ao_oneD_prim_block = buffer(ao_expo_unique_idx(k,i))*ao_coef_transp(k,i)
g = g + ao_oneD_prim_block
buffer2 = ao_expo_transp(k,i)*ao_oneD_prim_block
f = f+buffer2
h = h + buffer2 * (b4*ao_expo_transp(k,i)-6.)
enddo
ao_oneD_block(idx) = g
ao_oneD_lapl_block(idx) = h
ao_oneD_grad_block_x(idx) = b1*f
ao_oneD_grad_block_y(idx) = b2*f
ao_oneD_grad_block_z(idx) = b3*f
enddo
idx = iend+1
endif
enddo
ao_oneD_prim_non_zero_idx(0) = idx-1
if (ao_oneD_prim_non_zero_idx(0) > ao_block_num) then
ao_block_num = ao_oneD_prim_non_zero_idx(0)
integer :: mod_align
ao_block_num_8 = mod_align(ao_block_num)
endif
if (ao_oneD_prim_non_zero_idx(0) == 0) then
ao_oneD_prim_non_zero_idx(0) = 1
ao_oneD_prim_non_zero_idx(1) = 1
ao_oneD_block(idx) = 0.
ao_oneD_lapl_block(idx) = 0.
ao_oneD_grad_block_x(idx) = 0.
ao_oneD_grad_block_y(idx) = 0.
ao_oneD_grad_block_z(idx) = 0.
endif
END_PROVIDER
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