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Optimizations
This commit is contained in:
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g
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FCFLAGS : -xAVX -O2 -ip -ftz -g
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# Profiling flags
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#################
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@ -306,10 +306,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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i = psi_bilinear_matrix_rows(l_a)
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if (nt + exc_degree(i) <= 4) then
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idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
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if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle
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if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
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indices(k) = idx
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k=k+1
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endif
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endif
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enddo
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enddo
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@ -329,10 +330,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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idx = psi_det_sorted_order( &
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psi_bilinear_matrix_order( &
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psi_bilinear_matrix_transp_order(l_a)))
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if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle
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if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
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indices(k) = idx
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k=k+1
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endif
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endif
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enddo
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enddo
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@ -440,19 +442,20 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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fullinteresting(0) = 0
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do ii=1,preinteresting(0)
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i = preinteresting(ii)
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select case (N_int)
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case (1)
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,preinteresting(ii)))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,preinteresting(ii)))
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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case (2)
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mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted(1:2,1,preinteresting(ii)))
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mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted(1:2,2,preinteresting(ii)))
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mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted(1:2,1,i))
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mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted(1:2,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + &
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popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2))
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case (3)
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mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted(1:3,1,preinteresting(ii)))
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mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted(1:3,2,preinteresting(ii)))
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mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted(1:3,1,i))
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mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted(1:3,2,i))
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nt = 0
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do j=3,1,-1
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if (mobMask(j,1) /= 0_bit_kind) then
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@ -465,8 +468,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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endif
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end do
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case (4)
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mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted(1:4,1,preinteresting(ii)))
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mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted(1:4,2,preinteresting(ii)))
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mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted(1:4,1,i))
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mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted(1:4,2,i))
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nt = 0
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do j=4,1,-1
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if (mobMask(j,1) /= 0_bit_kind) then
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@ -479,8 +482,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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endif
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end do
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case default
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mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,preinteresting(ii)))
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mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,preinteresting(ii)))
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mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,i))
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mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,i))
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nt = 0
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do j=N_int,1,-1
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if (mobMask(j,1) /= 0_bit_kind) then
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@ -495,7 +498,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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end select
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if(nt <= 4) then
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i = preinteresting(ii)
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sze = interesting(0)
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if (sze+1 == size(interesting)) then
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allocate (tmp_array(0:sze))
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@ -563,6 +565,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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enddo
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enddo
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endif
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do i=1,fullinteresting(0)
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fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i))
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enddo
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@ -707,8 +710,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if(bannedOrb(p2, s2)) cycle
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if(banned(p1,p2)) cycle
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if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
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val = maxval(abs(mat(1:N_states, p1, p2)))
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if( val == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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if (do_only_cas) then
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@ -958,10 +961,12 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, putj, puti) = mat(k, putj, puti) +coefs(k) * hij
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enddo
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else
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
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enddo
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@ -981,6 +986,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
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enddo
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@ -1005,6 +1011,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
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enddo
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@ -1023,9 +1030,17 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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if (puti < putj) then
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, min(puti, putj), max(puti, putj)) = mat(k, min(puti, putj), max(puti, putj)) + coefs(k) * hij
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mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
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enddo
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else
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, putj, puti) = mat(k, putj, puti) + coefs(k) * hij
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enddo
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endif
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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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@ -1036,6 +1051,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
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enddo
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@ -1061,7 +1077,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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logical, allocatable :: lbanned(:,:)
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
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integer :: hfix, pfix, h1, h2, p1, p2, ib, k
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integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l
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integer, parameter :: turn2(2) = (/2,1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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@ -1121,7 +1137,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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if(ma == 1) then
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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) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
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do l=1,mo_num
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l)
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enddo
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enddo
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end if
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end if
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@ -1140,13 +1161,16 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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hij = hij_cache(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$ NOVECTOR
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do k=1,N_states
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tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
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enddo
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endif
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end if
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! enddo
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!
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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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if (hij /= 0.d0) then
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@ -1162,8 +1186,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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,:) = mat(:,p1,:) + tmp_row(:,:)
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mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
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!DIR$ NOVECTOR
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do l=1,mo_num
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do k=1,N_states
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mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
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mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
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enddo
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enddo
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end if
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else ! sp /= 3
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@ -1197,7 +1226,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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end do
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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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do l=puti,mo_num
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, puti, l) = mat(k, puti,l) + tmp_row(k,l)
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enddo
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enddo
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end do
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else
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hfix = h(1,mi)
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@ -1234,9 +1268,19 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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end if
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end do
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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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do l=p2,mo_num
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k,p2,l) = mat(k,p2,l) + tmp_row(k,l)
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enddo
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enddo
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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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do l=p1,mo_num
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k,p1,l) = mat(k,p1,l) + tmp_row2(k,l)
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enddo
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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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@ -1259,7 +1303,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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) = mat(:, p1, p2) + coefs(:) * hij
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij
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enddo
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end do
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end do
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end
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@ -1307,6 +1354,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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hij = hij_cache1(p2) * phase
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end if
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if (hij == 0.d0) cycle
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT
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enddo
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@ -1349,6 +1397,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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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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if (hij == 0.d0) cycle
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!DIR$ NOVECTOR
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do k=1,N_states
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mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
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enddo
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@ -219,7 +219,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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exit
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endif
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if (itermax > 3) then
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if (itermax > 4) then
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itermax = itermax - 1
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else if (m==1.and.disk_based_davidson) then
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m=0
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@ -417,7 +417,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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! Compute s_kl = <u_k | S_l> = <u_k| S2 |u_l>
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! -------------------------------------------
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k) COLLAPSE(2)
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do j=1,shift2
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do i=1,shift2
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s_(i,j) = 0.d0
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@ -572,6 +572,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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! Compute residual vector and davidson step
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! -----------------------------------------
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do i=1,sze
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U(i,shift2+k) = &
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@ -586,6 +587,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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to_print(3,k) = residual_norm(k)
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endif
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enddo
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!$OMP END PARALLEL DO
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if ((itertot>1).and.(iter == 1)) then
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@ -188,7 +188,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
|
||||
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
|
||||
|
||||
double precision :: hij, sij
|
||||
integer :: i,j,k,l
|
||||
integer :: i,j,k,l,kk
|
||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||
integer :: istate
|
||||
integer :: krow, kcol, krow_b, kcol_b
|
||||
@ -209,6 +209,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
|
||||
logical :: compute_singles
|
||||
integer*8 :: last_found, left, right, right_max
|
||||
double precision :: rss, mem, ratio
|
||||
double precision, allocatable :: utl(:,:)
|
||||
|
||||
! call resident_memory(rss)
|
||||
! mem = dble(singles_beta_csc_size) / 1024.d0**3
|
||||
@ -247,7 +248,7 @@ compute_singles=.True.
|
||||
!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
|
||||
!$OMP singles_beta_csc,singles_beta_csc_idx) &
|
||||
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||
!$OMP lcol, lrow, l_a, l_b, &
|
||||
!$OMP lcol, lrow, l_a, l_b, utl, kk, &
|
||||
!$OMP buffer, doubles, n_doubles, &
|
||||
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
|
||||
!$OMP singles_a, n_singles_a, singles_b, ratio, &
|
||||
@ -260,7 +261,7 @@ compute_singles=.True.
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab))
|
||||
idx(maxab), utl(N_st,32))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
@ -398,10 +399,21 @@ compute_singles=.True.
|
||||
! -----------------------
|
||||
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do k = 1,n_singles_a
|
||||
l_a = singles_a(k)
|
||||
do k = 1,n_singles_a,32
|
||||
! Prefetch u_t(:,l_a)
|
||||
do kk=0,31
|
||||
if (k+kk > n_singles_a) exit
|
||||
l_a = singles_a(k+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do kk=0,31
|
||||
if (k+kk > n_singles_a) exit
|
||||
l_a = singles_a(k+kk)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
@ -410,8 +422,9 @@ compute_singles=.True.
|
||||
call get_s2(tmp_det,tmp_det2,$N_int,sij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -475,10 +488,21 @@ compute_singles=.True.
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do i=1,n_singles_a
|
||||
l_a = singles_a(i)
|
||||
do i=1,n_singles_a,32
|
||||
! Prefetch u_t(:,l_a)
|
||||
do kk=0,31
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do kk=0,31
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
@ -487,30 +511,43 @@ compute_singles=.True.
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! single => sij = 0
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
!DIR$ LOOP COUNT avg(50000)
|
||||
do i=1,n_doubles
|
||||
l_a = doubles(i)
|
||||
do i=1,n_doubles,32
|
||||
! Prefetch u_t(:,l_a)
|
||||
do kk=0,31
|
||||
if (i+kk > n_doubles) exit
|
||||
l_a = doubles(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do kk=0,31
|
||||
if (i+kk > n_doubles) exit
|
||||
l_a = doubles(i+kk)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! same spin => sij = 0
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
@ -560,45 +597,70 @@ compute_singles=.True.
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
do i=1,n_singles_b,32
|
||||
do kk=0,31
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(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)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do kk=0,31
|
||||
if (i+kk > n_singles_b) exit
|
||||
l_b = singles_b(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_a <= N_det)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! single => sij = 0
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
!DIR$ LOOP COUNT avg(50000)
|
||||
do i=1,n_doubles
|
||||
l_b = doubles(i)
|
||||
do i=1,n_doubles,32
|
||||
do kk=0,31
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do kk=0,31
|
||||
if (i+kk > n_doubles) exit
|
||||
l_b = doubles(i+kk)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! same spin => sij = 0
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
@ -629,7 +691,7 @@ compute_singles=.True.
|
||||
|
||||
end do
|
||||
!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx, utl)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
@ -108,6 +108,11 @@ subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
|
||||
integer :: occ_partcl(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
|
||||
integer :: i0,i
|
||||
double precision :: buffer_c(mo_num),buffer_x(mo_num)
|
||||
do i=1, mo_num
|
||||
buffer_c(i) = big_array_coulomb_integrals(i,h,p)
|
||||
buffer_x(i) = big_array_exchange_integrals(i,h,p)
|
||||
enddo
|
||||
do i = 1, N_int
|
||||
differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1))
|
||||
differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2))
|
||||
@ -122,33 +127,33 @@ subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
|
||||
! holes :: direct terms
|
||||
do i0 = 1, n_occ_ab_hole(1)
|
||||
i = occ_hole(i0,1)
|
||||
hij -= big_array_coulomb_integrals(i,h,p)
|
||||
hij -= buffer_c(i)
|
||||
enddo
|
||||
do i0 = 1, n_occ_ab_hole(2)
|
||||
i = occ_hole(i0,2)
|
||||
hij -= big_array_coulomb_integrals(i,h,p)
|
||||
hij -= buffer_c(i)
|
||||
enddo
|
||||
|
||||
! holes :: exchange terms
|
||||
do i0 = 1, n_occ_ab_hole(spin)
|
||||
i = occ_hole(i0,spin)
|
||||
hij += big_array_exchange_integrals(i,h,p)
|
||||
hij += buffer_x(i)
|
||||
enddo
|
||||
|
||||
! particles :: direct terms
|
||||
do i0 = 1, n_occ_ab_partcl(1)
|
||||
i = occ_partcl(i0,1)
|
||||
hij += big_array_coulomb_integrals(i,h,p)
|
||||
hij += buffer_c(i)
|
||||
enddo
|
||||
do i0 = 1, n_occ_ab_partcl(2)
|
||||
i = occ_partcl(i0,2)
|
||||
hij += big_array_coulomb_integrals(i,h,p)
|
||||
hij += buffer_c(i)
|
||||
enddo
|
||||
|
||||
! particles :: exchange terms
|
||||
do i0 = 1, n_occ_ab_partcl(spin)
|
||||
i = occ_partcl(i0,spin)
|
||||
hij -= big_array_exchange_integrals(i,h,p)
|
||||
hij -= buffer_x(i)
|
||||
enddo
|
||||
hij = hij * phase
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user