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Less memory with QMCkl Jastrow

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This commit is contained in:
Anthony Scemama 2023-09-27 11:21:47 +02:00
parent 145e18f394
commit 6ad2dd668f
1 changed files with 77 additions and 70 deletions
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25
src/non_h_ints_mu/jast_deriv.irp.f
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@ -121,8 +121,11 @@
double precision :: f double precision :: f
f = 1.d0 / dble(elec_num - 1) f = 1.d0 / dble(elec_num - 1)
integer*8 :: n_points, k integer*8 :: n_points, n_points_max, k
n_points = n_points_extra_final_grid * n_points_final_grid integer :: ipoint_block, ipoint_end
n_points_max = n_points_extra_final_grid * n_points_final_grid
n_points = 100_8*n_points_extra_final_grid
double precision, allocatable :: rij(:,:,:) double precision, allocatable :: rij(:,:,:)
allocate( rij(3, 2, n_points) ) allocate( rij(3, 2, n_points) )
@ -131,10 +134,14 @@
integer(qmckl_exit_code) :: rc integer(qmckl_exit_code) :: rc
double precision, allocatable :: gl(:,:,:) double precision, allocatable :: gl(:,:,:)
allocate( gl(2,4,n_points) ) allocate( gl(2,4,n_points) )
do ipoint_block = 1, n_points_final_grid, 100 ! r1
ipoint_end = min(n_points_final_grid, ipoint_block+100)
k=0 k=0
do ipoint = 1, n_points_final_grid ! r1 do ipoint = ipoint_block, ipoint_end
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
k=k+1 k=k+1
rij(1:3, 1, k) = final_grid_points (1:3, ipoint) rij(1:3, 1, k) = final_grid_points (1:3, ipoint)
@ -142,7 +149,6 @@
end do end do
enddo enddo
rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', n_points, rij, n_points*6_8) rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', n_points, rij, n_points*6_8)
if (rc /= QMCKL_SUCCESS) then if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_coord' print *, irp_here, 'qmckl error in set_electron_coord'
@ -150,7 +156,6 @@
stop -1 stop -1
endif endif
! --- ! ---
! e-e term ! e-e term
@ -162,7 +167,7 @@
endif endif
k=0 k=0
do ipoint = 1, n_points_final_grid ! r1 do ipoint = ipoint_block, ipoint_end
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
k=k+1 k=k+1
grad1_u12_num(jpoint,ipoint,1) = gl(1,1,k) grad1_u12_num(jpoint,ipoint,1) = gl(1,1,k)
@ -202,15 +207,13 @@
endif endif
k=0 k=0
do ipoint = 1, n_points_final_grid ! r1 do ipoint = ipoint_block, ipoint_end ! r1
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
k = k+1 k = k+1
grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,k) grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,k)
grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,k) grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,k)
grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,k) grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,k)
enddo
do jpoint = 1, n_points_extra_final_grid ! r2
dx = grad1_u12_num(jpoint,ipoint,1) dx = grad1_u12_num(jpoint,ipoint,1)
dy = grad1_u12_num(jpoint,ipoint,2) dy = grad1_u12_num(jpoint,ipoint,2)
dz = grad1_u12_num(jpoint,ipoint,3) dz = grad1_u12_num(jpoint,ipoint,3)
@ -218,6 +221,10 @@
enddo enddo
enddo enddo
enddo !ipoint_block
deallocate(gl, rij) deallocate(gl, rij)
else else