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Removed += in selection
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362dd42ddc
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340f7076c1
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@ -737,12 +737,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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alpha_h_psi = mat(istate, p1, p2)
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do jstate=1,N_states
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pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
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enddo
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pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi
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pt2_data % pt2(istate) += e_pert(istate)
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pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
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pt2_data % variance(istate) = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi
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pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)
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!!!DEBUG
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! delta_E = E0(istate) - Hii + E_shift
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@ -1573,7 +1570,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hij = mo_two_e_integral(p1, p2, h1, h2) * phase
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end if
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mat(:, p1, p2) += coefs(:) * hij
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mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
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end do
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end do
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else ! AA BB
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@ -1590,7 +1587,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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else
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hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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mat(:, puti, putj) += coefs(:) * hij
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end do
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end do
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end if
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@ -1649,18 +1646,18 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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do putj=1, hfix-1
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
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tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
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end do
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do putj=hfix+1, mo_num
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
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tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
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end do
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if(ma == 1) then
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mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
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mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
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else
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mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
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mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
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end if
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end if
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@ -1674,22 +1671,22 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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putj = p1
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if(.not. banned(putj,puti,bant)) then
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hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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tmp_row(:,puti) += hij * coefs(:)
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tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
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end if
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putj = p2
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if(.not. banned(putj,puti,bant)) then
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hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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tmp_row2(:,puti) += hij * coefs(:)
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tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
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end if
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end do
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if(mi == 1) then
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mat(:,:,p1) += tmp_row(:,:)
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mat(:,:,p2) += tmp_row2(:,:)
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mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
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mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
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else
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mat(:,p1,:) += tmp_row(:,:)
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mat(:,p2,:) += tmp_row2(:,:)
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mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
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mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
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end if
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else
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if(p(0,ma) == 3) then
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@ -1702,16 +1699,16 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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do putj=1,hfix-1
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if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
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hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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tmp_row(:,putj) += hij * coefs(:)
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tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
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end do
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do putj=hfix+1,mo_num
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if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
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hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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tmp_row(:,putj) += hij * coefs(:)
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tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
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end do
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mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
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mat(:, puti, puti:) += tmp_row(:,puti:)
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mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
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mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
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end do
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else
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hfix = h(1,mi)
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@ -1725,19 +1722,19 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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putj = p2
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if(.not. banned(puti,putj,1)) then
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hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
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tmp_row(:,puti) += hij * coefs(:)
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tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
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end if
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putj = p1
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if(.not. banned(puti,putj,1)) then
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hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
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tmp_row2(:,puti) += hij * coefs(:)
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tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
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end if
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end do
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mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
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mat(:,p2,p2:) += tmp_row(:,p2:)
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mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
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mat(:,p1,p1:) += tmp_row2(:,p1:)
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mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
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mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
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mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
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mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
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end if
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end if
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deallocate(lbanned)
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@ -1760,7 +1757,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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mat(:, p1, p2) += coefs(:) * hij
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mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
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end do
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end do
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end
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@ -1813,9 +1810,9 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
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if(ma == 1) then
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mat(:, putj, puti) += coefs(:) * hij
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mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
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else
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mat(:, puti, putj) += coefs(:) * hij
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end if
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end do
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else
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@ -1831,7 +1828,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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p1 = p(turn2(i), 1)
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hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
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mat(:, puti, putj) += coefs(:) * hij
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end do
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end do
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end if
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@ -1851,7 +1848,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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p1 = p(i1, ma)
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p2 = p(i2, ma)
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hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
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mat(:, puti, putj) += coefs(:) * hij
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end do
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end do
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else if(tip == 3) then
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@ -1865,7 +1862,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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p2 = p(i, ma)
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hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
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mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij
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mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
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end do
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else ! tip == 4
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puti = p(1, sp)
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@ -1876,7 +1873,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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h1 = h(1, mi)
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h2 = h(2, mi)
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hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
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mat(:, puti, putj) += coefs(:) * hij
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end if
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end if
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end if
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@ -211,6 +211,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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double precision :: rss, mem, ratio
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double precision, allocatable :: utl(:,:)
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integer, parameter :: block_size=128
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logical :: u_is_sparse
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! call resident_memory(rss)
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! mem = dble(singles_beta_csc_size) / 1024.d0**3
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@ -222,6 +223,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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! endif
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compute_singles=.True.
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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@ -249,7 +251,7 @@ compute_singles=.True.
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!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
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!$OMP singles_beta_csc,singles_beta_csc_idx) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, l_a, l_b, utl, kk, &
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!$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, &
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!$OMP buffer, doubles, n_doubles, umax, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
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!$OMP singles_a, n_singles_a, singles_b, ratio, &
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@ -266,6 +268,19 @@ compute_singles=.True.
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kcol_prev=-1
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! Check if u has multiple zeros
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kk=0
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do k=1,N_det
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umax = 0.d0
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do l=1,N_st
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umax = max(umax, dabs(u_t(l,k)))
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enddo
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if (umax < 1.d-20) then
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kk = kk+1
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endif
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enddo
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u_is_sparse = N_det / kk < 10
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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ASSERT (istep > 0)
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@ -405,16 +420,25 @@ compute_singles=.True.
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do k = 1,n_singles_a,block_size
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umax = 0.d0
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! Prefetch u_t(:,l_a)
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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l_a = singles_a(k+kk)
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ASSERT (l_a <= N_det)
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if (u_is_sparse) then
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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l_a = singles_a(k+kk)
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ASSERT (l_a <= N_det)
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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enddo
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else
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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l_a = singles_a(k+kk)
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ASSERT (l_a <= N_det)
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enddo
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umax = 1.d0
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endif
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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@ -497,16 +521,25 @@ compute_singles=.True.
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do i=1,n_singles_a,block_size
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umax = 0.d0
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! Prefetch u_t(:,l_a)
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do kk=0,block_size-1
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if (i+kk > n_singles_a) exit
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l_a = singles_a(i+kk)
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ASSERT (l_a <= N_det)
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if (u_is_sparse) then
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do kk=0,block_size-1
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if (i+kk > n_singles_a) exit
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l_a = singles_a(i+kk)
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ASSERT (l_a <= N_det)
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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enddo
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else
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do kk=0,block_size-1
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if (i+kk > n_singles_a) exit
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l_a = singles_a(i+kk)
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ASSERT (l_a <= N_det)
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enddo
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umax = 1.d0
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endif
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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@ -534,16 +567,25 @@ compute_singles=.True.
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do i=1,n_doubles,block_size
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umax = 0.d0
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! Prefetch u_t(:,l_a)
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do kk=0,block_size-1
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if (i+kk > n_doubles) exit
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l_a = doubles(i+kk)
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ASSERT (l_a <= N_det)
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if (u_is_sparse) then
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do kk=0,block_size-1
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if (i+kk > n_doubles) exit
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l_a = doubles(i+kk)
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ASSERT (l_a <= N_det)
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_a = doubles(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
|
|
@ -611,19 +653,29 @@ compute_singles=.True.
|
|||
!DIR$ LOOP COUNT avg(1000)
|
||||
do i=1,n_singles_b,block_size
|
||||
umax = 0.d0
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(i+kk)
|
||||
ASSERT (l_b <= N_det)
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
|
|
@ -649,18 +701,28 @@ compute_singles=.True.
|
|||
!DIR$ LOOP COUNT avg(50000)
|
||||
do i=1,n_doubles,block_size
|
||||
umax = 0.d0
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_b = doubles(i+kk)
|
||||
ASSERT (l_b <= N_det)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_b = doubles(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_doubles) exit
|
||||
l_b = doubles(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_b <= N_det)
|
||||
ASSERT (l_a <= N_det)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
|
|
@ -688,10 +750,14 @@ compute_singles=.True.
|
|||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
umax = 0.d0
|
||||
do l=1,N_st
|
||||
umax = max(umax, dabs(u_t(l,k_a)))
|
||||
enddo
|
||||
if (u_is_sparse) then
|
||||
umax = 0.d0
|
||||
do l=1,N_st
|
||||
umax = max(umax, dabs(u_t(l,k_a)))
|
||||
enddo
|
||||
else
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user