mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-12-31 08:35:40 +01:00
Merge branch 'develop' into feature/zveloc
This commit is contained in:
commit
314f0609ac
@ -11,9 +11,6 @@ mo_basis
|
||||
mo_tot_num integer
|
||||
mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
|
||||
mo_classif character (mo_basis_mo_tot_num)
|
||||
mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
|
||||
mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
|
||||
mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
|
||||
mo_energy real (mo_basis_mo_tot_num)
|
||||
mo_occ real (mo_basis_mo_tot_num)
|
||||
mo_symmetry character*(8) (mo_basis_mo_tot_num)
|
||||
|
||||
@ -48,11 +48,11 @@ subroutine pow_l(r,a,x1,x2,x3)
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ real, ao_axis_block, ((-2*simd_sp+1):ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_grad_block_x, ((-2*simd_sp+1):ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_grad_block_y, ((-2*simd_sp+1):ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_grad_block_z, ((-2*simd_sp+1):ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_lapl_block, ((-2*simd_sp+1):ao_block_num_8) ]
|
||||
BEGIN_PROVIDER [ real, ao_axis_block, (ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_grad_block_x, (ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_grad_block_y, (ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_grad_block_z, (ao_block_num_8) ]
|
||||
&BEGIN_PROVIDER [ real, ao_axis_lapl_block, (ao_block_num_8) ]
|
||||
implicit none
|
||||
include '../types.F'
|
||||
|
||||
@ -111,13 +111,13 @@ end function
|
||||
ao_axis_block(idx) = p023 * p10
|
||||
p023 = real_of_int(pow1) * p023
|
||||
|
||||
ao_axis_grad_block_x(idx) = p023 * p11
|
||||
ao_axis_grad_block_y(idx) = p013 * p21
|
||||
ao_axis_grad_block_z(idx) = p012 * p31
|
||||
ao_axis_lapl_block(idx) = real_of_int(pow1-1) * p023 * p12 &
|
||||
+ real_of_int(pow2-1) * p013 * p22 &
|
||||
+ real_of_int(pow3-1) * p012 * p32
|
||||
|
||||
ao_axis_grad_block_x(idx) = p023 * p11
|
||||
ao_axis_grad_block_y(idx) = p013 * p21
|
||||
ao_axis_grad_block_z(idx) = p012 * p31
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
@ -44,8 +44,8 @@ END_SHELL
|
||||
|
||||
real, allocatable :: elec_coord_tmp(:,:,:)
|
||||
integer :: mod_align
|
||||
double precision :: E_loc_save(walk_num_dmc_max)
|
||||
double precision :: E_loc_save_tmp(walk_num_dmc_max)
|
||||
double precision :: E_loc_save(4,walk_num_dmc_max)
|
||||
double precision :: E_loc_save_tmp(4,walk_num_dmc_max)
|
||||
double precision :: psi_value_save(walk_num)
|
||||
double precision :: psi_value_save_tmp(walk_num)
|
||||
double precision :: srmc_weight(walk_num)
|
||||
@ -124,7 +124,7 @@ END_SHELL
|
||||
psi_grad_psi_inv_z(i) = psi_grad_psi_inv_save(i,3,i_walk)
|
||||
enddo
|
||||
psi_value = psi_value_save(i_walk)
|
||||
E_loc = E_loc_save(i_walk)
|
||||
E_loc = E_loc_save(1,i_walk)
|
||||
enddo
|
||||
SOFT_TOUCH elec_coord psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z psi_value E_loc
|
||||
else
|
||||
@ -135,7 +135,7 @@ END_SHELL
|
||||
enddo
|
||||
TOUCH elec_coord
|
||||
psi_value_save(i_walk) = psi_value
|
||||
E_loc_save(i_walk) = E_loc
|
||||
E_loc_save(:,i_walk) = E_loc
|
||||
endif
|
||||
|
||||
double precision :: p,q
|
||||
@ -144,19 +144,54 @@ END_SHELL
|
||||
call brownian_step(p,q,accepted,delta_x)
|
||||
|
||||
if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
|
||||
delta = ((E_loc+E_loc_save(i_walk))*0.5d0 - E_ref) * p
|
||||
if ( delta > thr ) then
|
||||
srmc_weight(i_walk) = dexp(-dtime_step*thr)
|
||||
else if ( delta < -thr ) then
|
||||
srmc_weight(i_walk) = dexp(dtime_step*thr)
|
||||
else
|
||||
! delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
|
||||
! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
|
||||
|
||||
delta = (9.d0*E_loc+19.d0*E_loc_save(1,i_walk)- &
|
||||
5.d0*E_loc_save(2,i_walk)+E_loc_save(3,i_walk))/24.d0
|
||||
|
||||
! delta = -((-251.d0*E_loc)-646.d0*E_loc_save(1,i_walk)+264.d0*E_loc_save(2,i_walk)-&
|
||||
! 106.d0*E_loc_save(3,i_walk)+19.d0*E_loc_save(4,i_walk))/720.d0
|
||||
|
||||
delta = (delta - E_ref)*p
|
||||
|
||||
if (delta >= 0.d0) then
|
||||
srmc_weight(i_walk) = dexp(-dtime_step*delta)
|
||||
else
|
||||
srmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
|
||||
endif
|
||||
|
||||
|
||||
! if (accepted) then
|
||||
! ! Compute correction to past weights
|
||||
! double precision :: delta_old, delta_new
|
||||
! delta_old = (9.d0*E_loc_save(1,i_walk)+19.d0*E_loc_save(2,i_walk)-&
|
||||
! 5.d0*E_loc_save(3,i_walk)+E_loc_save(4,i_walk))/24.d0 - E_ref
|
||||
!
|
||||
!
|
||||
! if (delta_old >= 0.d0) then
|
||||
! srmc_weight(i_walk) = srmc_weight(i_walk) * dexp(dtime_step*delta_old)
|
||||
! else
|
||||
! srmc_weight(i_walk) = srmc_weight(i_walk) * (2.d0-dexp(-dtime_step*delta_old))
|
||||
! endif
|
||||
!
|
||||
! delta_new = (-(E_loc_save_tmp(3,i_walk)-13.d0*E_loc_save_tmp(2,i_walk)&
|
||||
! -13.d0*E_loc_save_tmp(1,i_walk)+E_loc))/24.d0 - E_ref
|
||||
!
|
||||
! if (delta_new >= 0.d0) then
|
||||
! srmc_weight(i_walk) = srmc_weight(i_walk) * dexp(-dtime_step*delta_new)
|
||||
! else
|
||||
! srmc_weight(i_walk) = srmc_weight(i_walk) * (2.d0-dexp(dtime_step*delta_new) )
|
||||
! endif
|
||||
!
|
||||
! endif
|
||||
|
||||
elec_coord(elec_num+1,1) += p*time_step
|
||||
elec_coord(elec_num+1,2) = E_loc
|
||||
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
|
||||
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
|
||||
enddo
|
||||
enddo
|
||||
@ -167,7 +202,12 @@ END_SHELL
|
||||
enddo
|
||||
|
||||
psi_value_save(i_walk) = psi_value
|
||||
E_loc_save(i_walk) = E_loc
|
||||
if (accepted) then
|
||||
E_loc_save(4,i_walk) = E_loc_save(3,i_walk)
|
||||
E_loc_save(3,i_walk) = E_loc_save(2,i_walk)
|
||||
E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
|
||||
E_loc_save(1,i_walk) = E_loc
|
||||
endif
|
||||
|
||||
|
||||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
@ -258,7 +298,7 @@ END_SHELL
|
||||
enddo
|
||||
enddo
|
||||
psi_value_save_tmp(k) = psi_value_save(k)
|
||||
E_loc_save_tmp(k) = E_loc_save(k)
|
||||
E_loc_save_tmp(:,k) = E_loc_save(:,k)
|
||||
enddo
|
||||
|
||||
integer :: ipm
|
||||
@ -273,7 +313,7 @@ END_SHELL
|
||||
enddo
|
||||
enddo
|
||||
psi_value_save(k) = psi_value_save_tmp(ipm)
|
||||
E_loc_save(k) = E_loc_save_tmp(ipm)
|
||||
E_loc_save(:,k) = E_loc_save_tmp(:,ipm)
|
||||
enddo
|
||||
|
||||
call system_clock(cpu1, count_rate, count_max)
|
||||
|
||||
766
src/det.irp.f
766
src/det.irp.f
File diff suppressed because it is too large
Load Diff
@ -148,8 +148,8 @@ END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ real, elec_dist, (elec_num_8,elec_num) ]
|
||||
&BEGIN_PROVIDER [ real, elec_dist_vec_x, (elec_num_8,elec_num) ]
|
||||
&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) + &
|
||||
|
||||
@ -53,8 +53,6 @@ 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