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Introduce hij_cache in PT2
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This commit is contained in:
Anthony Scemama 2024-06-12 14:59:26 +02:00
parent 90c3db3103
commit 7ecc086cac
2 changed files with 52 additions and 36 deletions
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72
src/cipsi/selection.irp.f
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@ -178,7 +178,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
double precision, allocatable :: coef_fullminilist_rev(:,:)
double precision, allocatable :: mat(:,:,:)
double precision, allocatable :: mat(:,:,:), hij_cache(:,:,:)
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
@ -205,7 +205,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
! Removed to avoid introducing determinants already presents in the wf
!double precision, parameter :: norm_thr = 1.d-16
allocate (indices(N_det), &
allocate (indices(N_det), hij_cache(mo_num,mo_num,2), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
! Pre-compute excitation degrees wrt alpha determinants
@ -511,11 +511,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
maskInd = maskInd + 1
if(mod(maskInd, csubset) == (subset-1)) then
call get_mo_two_e_integrals_ij(h2,h1,mo_num,hij_cache(1,1,1),mo_integrals_map)
if (sp /= 3) then ! AA or BB
call get_mo_two_e_integrals_ij(h1,h2,mo_num,hij_cache(1,1,2),mo_integrals_map)
endif
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, hij_cache)
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
end if
@ -531,7 +535,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
enddo
enddo
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
deallocate(banned, bannedOrb,mat)
deallocate(banned, bannedOrb, mat, hij_cache)
end subroutine
BEGIN_TEMPLATE
@ -914,7 +918,7 @@ single ; do p1=1,mo_num ; enddo ; p2=1 ; ; .False. ;;
END_TEMPLATE
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting, hij_cache)
use bitmasks
implicit none
BEGIN_DOC
@ -926,6 +930,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
integer, intent(in) :: sp, i_gen, N_sel
integer, intent(in) :: interesting(0:N_sel)
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
double precision, intent(in) :: hij_cache(mo_num, mo_num, 2)
logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
@ -995,9 +1000,9 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
if(nt == 4) then
call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else if(nt == 3) then
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) !, hij_cache)
else
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)), hij_cache)
end if
else if(nt == 4) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
@ -1190,6 +1195,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
! double precision, intent(in) :: hij_cache(mo_num, mo_num, 2)
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
@ -1201,12 +1208,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
double precision, allocatable :: hij_cache(:,:)
double precision, allocatable :: hij_cache1(:,:)
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
PROVIDE mo_integrals_map N_int
allocate (lbanned(mo_num, 2))
allocate (hij_cache(mo_num,2))
allocate (hij_cache1(mo_num,2))
lbanned = bannedOrb
do i=1, p(0,1)
@ -1230,13 +1237,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache1(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache1(1,2),mo_integrals_map)
tmp_row = 0d0
do putj=1, hfix-1
if(lbanned(putj, ma)) cycle
if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2)
hij = hij_cache1(putj,1) - hij_cache1(putj,2)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
@ -1248,7 +1255,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
do putj=hfix+1, mo_num
if(lbanned(putj, ma)) cycle
if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1)
hij = hij_cache1(putj,2) - hij_cache1(putj,1)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
!DIR$ LOOP COUNT AVG(4)
@ -1274,15 +1281,15 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
pfix = p(1,mi)
tmp_row = 0d0
tmp_row2 = 0d0
call get_mo_two_e_integrals(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,pfix,p1,mo_num,hij_cache1(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache1(1,2),mo_integrals_map)
putj = p1
do puti=1,mo_num !HOT
if(lbanned(puti,mi)) cycle
!p1 fixed
putj = p1
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,2)
hij = hij_cache1(puti,2)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
!DIR$ LOOP COUNT AVG(4)
@ -1296,7 +1303,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
putj = p2
! do puti=1,mo_num !HOT
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,1)
hij = hij_cache1(puti,1)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
do k=1,N_states
@ -1327,13 +1334,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache1(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache1(1,2),mo_integrals_map)
tmp_row = 0d0
do putj=1,hfix-1
if(banned(putj,puti,1)) cycle
if(lbanned(putj,ma)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2)
hij = hij_cache1(putj,1) - hij_cache1(putj,2)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
@ -1342,7 +1349,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
do putj=hfix+1,mo_num
if(banned(putj,puti,1)) cycle
if(lbanned(putj,ma)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1)
hij = hij_cache1(putj,2) - hij_cache1(putj,1)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
@ -1364,14 +1371,14 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p2 = p(2,ma)
tmp_row = 0d0
tmp_row2 = 0d0
call get_mo_two_e_integrals(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p1,pfix,mo_num,hij_cache1(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache1(1,2),mo_integrals_map)
putj = p2
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,1)
hij = hij_cache1(puti,1)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
!DIR$ LOOP COUNT AVG(4)
@ -1383,7 +1390,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
putj = p1
if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,2)
hij = hij_cache1(puti,2)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
do k=1,N_states
@ -1408,7 +1415,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
enddo
end if
end if
deallocate(lbanned,hij_cache)
deallocate(lbanned,hij_cache1)
!! MONO
if(sp == 3) then
@ -1439,7 +1446,7 @@ end
subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs, hij_cache)
use bitmasks
implicit none
@ -1450,6 +1457,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, intent(in) :: hij_cache(mo_num, mo_num, 2)
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
@ -1457,8 +1465,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
logical :: ok
integer, parameter :: bant=1
double precision, allocatable :: hij_cache1(:), hij_cache2(:)
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
if(sp == 3) then ! AB
@ -1466,7 +1472,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
call get_mo_two_e_integrals(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
@ -1475,7 +1480,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call i_h_j(gen, det, N_int, hij)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij_cache1(p2) * phase
hij = hij_cache(p2,p1,1) * phase
end if
if (hij == 0.d0) cycle
!DIR$ LOOP COUNT AVG(4)
@ -1490,8 +1495,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p2 = p(2,sp)
do puti=1, mo_num
if (bannedOrb(puti, sp)) cycle
call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
@ -1500,7 +1503,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call i_h_j(gen, det, N_int, hij)
if (hij == 0.d0) cycle
else
hij = hij_cache1(putj) - hij_cache2(putj)
hij = hij_cache(putj,puti,1) - hij_cache(putj,puti,2)
if (hij == 0.d0) cycle
hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
@ -1512,7 +1515,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
end do
end if
deallocate(hij_cache1,hij_cache2)
end

16
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -48,7 +48,7 @@ end
mo_integrals_cache_shift = 7 ! 7 = log(128). Max 7
endif
!mo_integrals_cache_shift = 2 ! 5 = log(32).
mo_integrals_cache_shift = 2 ! 5 = log(32).
mo_integrals_cache_size = 2**mo_integrals_cache_shift
@ -176,6 +176,8 @@ double precision function get_two_e_integral(i,j,k,l,map)
double precision, external :: ddot
get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1)
! double precision, external :: get_from_mo_cholesky_cache
! get_two_e_integral = get_from_mo_cholesky_cache(i,j,k,l,.False.)
else
@ -227,6 +229,11 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
out_val(1:sze) = 0.d0
return
endif
!
! if (do_mo_cholesky) then
! call get_from_mo_cholesky_caches(j,k,l,out_val)
! return
! endif
ii = l-mo_integrals_cache_min
ii = ior(ii, k-mo_integrals_cache_min)
@ -239,6 +246,7 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
if (do_mo_cholesky) then
!TODO: here
call dgemv('T', cholesky_mo_num, mo_integrals_cache_min-1, 1.d0, &
cholesky_mo_transp(1,1,k), cholesky_mo_num, &
cholesky_mo_transp(1,j,l), 1, 0.d0, &
@ -276,6 +284,7 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
if (do_mo_cholesky) then
!TODO: here
call dgemv('T', cholesky_mo_num, mo_num-mo_integrals_cache_max, 1.d0, &
cholesky_mo_transp(1,mo_integrals_cache_max+1,k), cholesky_mo_num, &
cholesky_mo_transp(1,j,l), 1, 0.d0, &
@ -311,6 +320,7 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
if (do_mo_cholesky) then
!TODO: here
call dgemv('T', cholesky_mo_num, mo_num, 1.d0, &
cholesky_mo_transp(1,1,k), cholesky_mo_num, &
cholesky_mo_transp(1,j,l), 1, 0.d0, &
@ -425,6 +435,10 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
cholesky_mo_transp(1,1,1), cholesky_mo_num, &
cholesky_mo_transp(1,k,l), 1, 0.d0, &
out_array, 1)
!
! do j=1,sze
! call get_from_mo_cholesky_caches(k,j,l,out_array(1,j))
! enddo
else