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Introduce hij_cache in PT2
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@ -178,7 +178,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
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double precision, allocatable :: coef_fullminilist_rev(:,:)
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double precision, allocatable :: mat(:,:,:)
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double precision, allocatable :: mat(:,:,:), hij_cache(:,:,:)
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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@ -205,7 +205,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
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! Removed to avoid introducing determinants already presents in the wf
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!double precision, parameter :: norm_thr = 1.d-16
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allocate (indices(N_det), &
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allocate (indices(N_det), hij_cache(mo_num,mo_num,2), &
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exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
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! Pre-compute excitation degrees wrt alpha determinants
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@ -511,11 +511,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
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maskInd = maskInd + 1
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if(mod(maskInd, csubset) == (subset-1)) then
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call get_mo_two_e_integrals_ij(h2,h1,mo_num,hij_cache(1,1,1),mo_integrals_map)
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if (sp /= 3) then ! AA or BB
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call get_mo_two_e_integrals_ij(h1,h2,mo_num,hij_cache(1,1,2),mo_integrals_map)
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endif
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, hij_cache)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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end if
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@ -531,7 +535,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, foc
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enddo
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enddo
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deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
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deallocate(banned, bannedOrb,mat)
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deallocate(banned, bannedOrb, mat, hij_cache)
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end subroutine
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BEGIN_TEMPLATE
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@ -914,7 +918,7 @@ single ; do p1=1,mo_num ; enddo ; p2=1 ; ; .False. ;;
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END_TEMPLATE
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting, hij_cache)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -926,6 +930,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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integer, intent(in) :: sp, i_gen, N_sel
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integer, intent(in) :: interesting(0:N_sel)
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
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double precision, intent(in) :: hij_cache(mo_num, mo_num, 2)
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logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
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double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
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@ -995,9 +1000,9 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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if(nt == 4) then
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call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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else if(nt == 3) then
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call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) !, hij_cache)
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else
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call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)), hij_cache)
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end if
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else if(nt == 4) then
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call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
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@ -1190,6 +1195,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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! double precision, intent(in) :: hij_cache(mo_num, mo_num, 2)
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double precision, external :: get_phase_bi, mo_two_e_integral
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logical :: ok
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@ -1201,12 +1208,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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double precision, allocatable :: hij_cache(:,:)
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double precision, allocatable :: hij_cache1(:,:)
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double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
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PROVIDE mo_integrals_map N_int
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allocate (lbanned(mo_num, 2))
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allocate (hij_cache(mo_num,2))
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allocate (hij_cache1(mo_num,2))
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lbanned = bannedOrb
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do i=1, p(0,1)
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@ -1230,13 +1237,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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p1 = p(1,ma)
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p2 = p(2,ma)
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if(.not. bannedOrb(puti, mi)) then
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call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache1(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache1(1,2),mo_integrals_map)
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tmp_row = 0d0
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do putj=1, hfix-1
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if(lbanned(putj, ma)) cycle
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if(banned(putj, puti,bant)) cycle
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hij = hij_cache(putj,1) - hij_cache(putj,2)
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hij = hij_cache1(putj,1) - hij_cache1(putj,2)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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!DIR$ LOOP COUNT AVG(4)
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@ -1248,7 +1255,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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do putj=hfix+1, mo_num
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if(lbanned(putj, ma)) cycle
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if(banned(putj, puti,bant)) cycle
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hij = hij_cache(putj,2) - hij_cache(putj,1)
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hij = hij_cache1(putj,2) - hij_cache1(putj,1)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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!DIR$ LOOP COUNT AVG(4)
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@ -1274,15 +1281,15 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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pfix = p(1,mi)
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tmp_row = 0d0
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tmp_row2 = 0d0
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call get_mo_two_e_integrals(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,pfix,p1,mo_num,hij_cache1(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache1(1,2),mo_integrals_map)
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putj = p1
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do puti=1,mo_num !HOT
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if(lbanned(puti,mi)) cycle
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!p1 fixed
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putj = p1
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if(.not. banned(putj,puti,bant)) then
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hij = hij_cache(puti,2)
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hij = hij_cache1(puti,2)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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!DIR$ LOOP COUNT AVG(4)
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@ -1296,7 +1303,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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putj = p2
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! do puti=1,mo_num !HOT
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if(.not. banned(putj,puti,bant)) then
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hij = hij_cache(puti,1)
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hij = hij_cache1(puti,1)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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do k=1,N_states
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@ -1327,13 +1334,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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puti = p(i, ma)
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p1 = p(turn3(1,i), ma)
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p2 = p(turn3(2,i), ma)
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call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p1,p2,mo_num,hij_cache1(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p2,p1,mo_num,hij_cache1(1,2),mo_integrals_map)
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tmp_row = 0d0
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do putj=1,hfix-1
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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hij = hij_cache(putj,1) - hij_cache(putj,2)
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hij = hij_cache1(putj,1) - hij_cache1(putj,2)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
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@ -1342,7 +1349,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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do putj=hfix+1,mo_num
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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hij = hij_cache(putj,2) - hij_cache(putj,1)
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hij = hij_cache1(putj,2) - hij_cache1(putj,1)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
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@ -1364,14 +1371,14 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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p2 = p(2,ma)
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tmp_row = 0d0
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tmp_row2 = 0d0
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call get_mo_two_e_integrals(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p1,pfix,mo_num,hij_cache1(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache1(1,2),mo_integrals_map)
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putj = p2
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do puti=1,mo_num
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if(lbanned(puti,ma)) cycle
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putj = p2
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if(.not. banned(puti,putj,1)) then
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hij = hij_cache(puti,1)
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hij = hij_cache1(puti,1)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
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!DIR$ LOOP COUNT AVG(4)
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@ -1383,7 +1390,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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putj = p1
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if(.not. banned(puti,putj,1)) then
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hij = hij_cache(puti,2)
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hij = hij_cache1(puti,2)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
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do k=1,N_states
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@ -1408,7 +1415,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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enddo
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end if
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end if
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deallocate(lbanned,hij_cache)
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deallocate(lbanned,hij_cache1)
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!! MONO
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if(sp == 3) then
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@ -1439,7 +1446,7 @@ end
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subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs, hij_cache)
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use bitmasks
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implicit none
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@ -1450,6 +1457,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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double precision, intent(in) :: hij_cache(mo_num, mo_num, 2)
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integer :: i, j, k, s, h1, h2, p1, p2, puti, putj
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double precision :: hij, phase
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@ -1457,8 +1465,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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logical :: ok
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integer, parameter :: bant=1
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double precision, allocatable :: hij_cache1(:), hij_cache2(:)
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allocate (hij_cache1(mo_num),hij_cache2(mo_num))
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if(sp == 3) then ! AB
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@ -1466,7 +1472,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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h2 = p(1,2)
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do p1=1, mo_num
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if(bannedOrb(p1, 1)) cycle
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call get_mo_two_e_integrals(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
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do p2=1, mo_num
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if(bannedOrb(p2,2)) cycle
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if(banned(p1, p2, bant)) cycle ! rentable?
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@ -1475,7 +1480,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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call i_h_j(gen, det, N_int, hij)
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else
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hij = hij_cache1(p2) * phase
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hij = hij_cache(p2,p1,1) * phase
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end if
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if (hij == 0.d0) cycle
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!DIR$ LOOP COUNT AVG(4)
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@ -1490,8 +1495,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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p2 = p(2,sp)
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do puti=1, mo_num
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if (bannedOrb(puti, sp)) cycle
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call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
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call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
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do putj=puti+1, mo_num
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if(bannedOrb(putj, sp)) cycle
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if(banned(puti, putj, bant)) cycle ! rentable?
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@ -1500,7 +1503,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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call i_h_j(gen, det, N_int, hij)
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if (hij == 0.d0) cycle
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else
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hij = hij_cache1(putj) - hij_cache2(putj)
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hij = hij_cache(putj,puti,1) - hij_cache(putj,puti,2)
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if (hij == 0.d0) cycle
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hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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@ -1512,7 +1515,6 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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end do
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end if
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deallocate(hij_cache1,hij_cache2)
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end
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@ -48,7 +48,7 @@ end
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mo_integrals_cache_shift = 7 ! 7 = log(128). Max 7
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endif
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!mo_integrals_cache_shift = 2 ! 5 = log(32).
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mo_integrals_cache_shift = 2 ! 5 = log(32).
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mo_integrals_cache_size = 2**mo_integrals_cache_shift
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@ -176,6 +176,8 @@ double precision function get_two_e_integral(i,j,k,l,map)
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double precision, external :: ddot
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get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1)
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! double precision, external :: get_from_mo_cholesky_cache
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! get_two_e_integral = get_from_mo_cholesky_cache(i,j,k,l,.False.)
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else
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@ -227,6 +229,11 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
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out_val(1:sze) = 0.d0
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return
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endif
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!
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! if (do_mo_cholesky) then
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! call get_from_mo_cholesky_caches(j,k,l,out_val)
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! return
|
||||
! endif
|
||||
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ii = l-mo_integrals_cache_min
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ii = ior(ii, k-mo_integrals_cache_min)
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@ -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, &
|
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@ -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
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user