mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
fixed openmp + support for N_int and N_states > 1
This commit is contained in:
Yann Garniron
parent
cdb87937c8
commit
a843dae541
@ -47,7 +47,7 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
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!$OMP END DO
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!$OMP END DO
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!$OMP DO SCHEDULE(guided)
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!$OMP DO SCHEDULE(guided)
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do i=1,N_det_ref
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do i=1,N_det_ref
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H_jj(idx_ref(i)) += delta_ii(i,istate)
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H_jj(idx_ref(i)) += delta_ii(istate,i)
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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@ -25,6 +25,7 @@ subroutine mrcc_iterations
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print *, '==========================='
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print *, '==========================='
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print *, ''
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print *, ''
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E_old = sum(ci_energy_dressed)
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E_old = sum(ci_energy_dressed)
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print *, iteration, ci_energy_dressed(1)
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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call diagonalize_ci_dressed(lambda)
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call diagonalize_ci_dressed(lambda)
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E_new = sum(ci_energy_dressed)
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E_new = sum(ci_energy_dressed)
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@ -38,7 +39,7 @@ subroutine mrcc_iterations
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! E_past(j) = E_new
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! E_past(j) = E_new
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! j +=1
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! j +=1
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call save_wavefunction
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call save_wavefunction
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if (iteration > 200) then
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if (iteration > 0) then
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exit
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exit
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endif
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endif
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print*,'------------'
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print*,'------------'
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@ -12,7 +12,6 @@ use bitmasks
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
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do i_state = 1, N_states
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do i_state = 1, N_states
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if(mrmode == 3) then
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if(mrmode == 3) then
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do i = 1, N_det_ref
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do i = 1, N_det_ref
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delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
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delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
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@ -45,59 +44,73 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
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BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
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&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_int,2,N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_det_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_int,2,N_det_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (N_int,2) ]
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(2)
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integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(N_int,2)
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integer i, II, j, k
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integer i, II, j, k
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logical, external :: detEq
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logical, external :: detEq
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active_sorb(:) = 0_8
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active_sorb(:,:) = 0_8
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nonactive_sorb(:) = not(0_8)
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nonactive_sorb(:,:) = not(0_8)
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if(N_det_ref > 1) then
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if(N_det_ref > 1) then
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do i=1, N_det_ref
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do i=1, N_det_ref
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active_sorb(1) = ior(psi_ref(1,1,i), active_sorb(1))
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do k=1, N_int
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active_sorb(2) = ior(psi_ref(1,2,i), active_sorb(2))
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active_sorb(k,1) = ior(psi_ref(k,1,i), active_sorb(k,1))
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nonactive_sorb(1) = iand(psi_ref(1,1,i), nonactive_sorb(1))
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active_sorb(k,2) = ior(psi_ref(k,2,i), active_sorb(k,2))
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nonactive_sorb(2) = iand(psi_ref(1,2,i), nonactive_sorb(2))
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nonactive_sorb(k,1) = iand(psi_ref(k,1,i), nonactive_sorb(k,1))
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nonactive_sorb(k,2) = iand(psi_ref(k,2,i), nonactive_sorb(k,2))
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end do
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end do
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do k=1, N_int
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active_sorb(k,1) = iand(active_sorb(k,1), not(nonactive_sorb(k,1)))
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active_sorb(k,2) = iand(active_sorb(k,2), not(nonactive_sorb(k,2)))
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end do
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end do
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active_sorb(1) = iand(active_sorb(1), not(nonactive_sorb(1)))
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active_sorb(2) = iand(active_sorb(2), not(nonactive_sorb(2)))
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end if
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end if
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do i=1, N_det_non_ref
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do i=1, N_det_non_ref
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det_noactive(1,1,i) = iand(psi_non_ref(1,1,i), not(active_sorb(1)))
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do k=1, N_int
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det_noactive(1,2,i) = iand(psi_non_ref(1,2,i), not(active_sorb(2)))
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det_noactive(k,1,i) = iand(psi_non_ref(k,1,i), not(active_sorb(k,1)))
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det_noactive(k,2,i) = iand(psi_non_ref(k,2,i), not(active_sorb(k,2)))
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end do
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end do
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end do
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call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
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call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
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do i=1,N_det_ref
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do i=1,N_det_ref
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det_ref_active(i) = iand(psi_ref(1,1,i), active_sorb(1))
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do k=1, N_int
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det_ref_active(i) = det_ref_active(i) + iand(psi_ref(1,2,i), active_sorb(2)) * 2_8**32_8
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det_ref_active(k,1,i) = iand(psi_ref(k,1,i), active_sorb(k,1))
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det_ref_active(k,2,i) = iand(psi_ref(k,2,i), active_sorb(k,2))
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!det_ref_active(i) = det_ref_active(i) + iand(psi_ref(1,2,i), active_sorb(2)) * 2_8**32_8
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end do
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end do
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end do
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cepa0_shortcut(0) = 1
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cepa0_shortcut(0) = 1
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cepa0_shortcut(1) = 1
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cepa0_shortcut(1) = 1
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det_cepa0_active(1) = iand(psi_non_ref(1,1,det_cepa0_idx(1)), active_sorb(1))
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do k=1, N_int
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det_cepa0_active(1) = det_cepa0_active(1) + iand(psi_non_ref(1,2,det_cepa0_idx(1)), active_sorb(2)) * 2_8**32_8
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det_cepa0_active(k,1,1) = iand(psi_non_ref(k,1,det_cepa0_idx(1)), active_sorb(k,1))
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det_cepa0_active(k,2,1) = iand(psi_non_ref(k,2,det_cepa0_idx(1)), active_sorb(k,2))
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!det_cepa0_active(1) = det_cepa0_active(1) + iand(psi_non_ref(1,2,det_cepa0_idx(1)), active_sorb(2)) * 2_8**32_8
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end do
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do i=2,N_det_non_ref
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do i=2,N_det_non_ref
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det_cepa0_active(i) = iand(psi_non_ref(1,1,det_cepa0_idx(i)), active_sorb(1))
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do k=1, N_int
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det_cepa0_active(i) = det_cepa0_active(i) + iand(psi_non_ref(1,2,det_cepa0_idx(i)), active_sorb(2)) * 2_8**32_8
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det_cepa0_active(k,1,i) = iand(psi_non_ref(k,1,det_cepa0_idx(i)), active_sorb(k,1))
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det_cepa0_active(k,2,i) = iand(psi_non_ref(k,2,det_cepa0_idx(i)), active_sorb(k,2))
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end do
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! det_cepa0_active(i) = iand(psi_non_ref(1,1,det_cepa0_idx(i)), active_sorb(1))
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! det_cepa0_active(i) = det_cepa0_active(i) + iand(psi_non_ref(1,2,det_cepa0_idx(i)), active_sorb(2)) * 2_8**32_8
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if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then
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if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then
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cepa0_shortcut(0) += 1
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cepa0_shortcut(0) += 1
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cepa0_shortcut(cepa0_shortcut(0)) = i
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cepa0_shortcut(cepa0_shortcut(0)) = i
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end if
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end if
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end do
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end do
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!cepa0_shortcut(0) += 1
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cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
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cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
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END_PROVIDER
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END_PROVIDER
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@ -110,30 +123,27 @@ END_PROVIDER
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integer i_state, degree
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integer i_state, degree
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provide lambda_mrcc
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provide lambda_mrcc
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i_state = 1
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do i_state = 1, N_states
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do i=1,N_det_ref
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas)
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do j=1,i
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do i=1,N_det_ref
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call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
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do j=1,i
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if(degree /= 2 .and. degree /= 0) cycle
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call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
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delta_cas(i,j,i_state) = 0d0
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if(degree /= 2 .and. degree /= 0) cycle
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do k=1,N_det_non_ref
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delta_cas(i,j,i_state) = 0d0
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! call get_excitation_degree(psi_ref(1,1,j), psi_non_ref(1,1,k), degree, N_int)
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do k=1,N_det_non_ref
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! if(degree /= 2) cycle
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! call get_excitation_degree(psi_ref(1,1,i), psi_non_ref(1,1,k), degree, N_int)
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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! if(degree /= 2) cycle
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call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
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call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
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end do
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
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end do
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end do
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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end do
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end do
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!$OMP END PARALLEL DO
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end do
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end do
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END_PROVIDER
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END_PROVIDER
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!-199.0906497310625
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!-199.0913388716010
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logical function detEq(a,b,Nint)
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logical function detEq(a,b,Nint)
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use bitmasks
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use bitmasks
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@ -154,117 +164,6 @@ end function
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BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii_old, (N_det_ref,N_states) ]
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use bitmasks
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implicit none
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integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
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integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
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logical :: ok
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
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double precision :: contrib
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle, myActive
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integer, allocatable :: idx_sorted_bit(:)
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integer, external :: get_index_in_psi_det_sorted_bit
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logical, external :: is_in_wavefunction
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double precision, allocatable :: hab(:,:)
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integer :: II, blok
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provide det_cepa0_active delta_cas lambda_mrcc
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if(N_int /= 1) then
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print *, "mrcepa0 experimental N_int==1"
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stop
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end if
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i_state = 1
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delta_mrcepa0_ii(:,:) = 0d0
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delta_mrcepa0_ij(:,:,:) = 0d0
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!allocate(hab(N_det_non_ref, N_det_non_ref))
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!hab(:,:) = 0d0
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! do i=1,N_det_ref
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! delta_ii(i,i_state) = delta_cas(i,i,i_state)
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! end do
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provide mo_bielec_integrals_in_map
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allocate(idx_sorted_bit(N_det))
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idx_sorted_bit(:) = -1
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do i=1,N_det_non_ref
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idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
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enddo
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!- qsd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij, delta_ii)
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do blok=1,cepa0_shortcut(0)
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do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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do II=1,N_det_ref
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made_hole = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
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made_particle = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
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call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
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if (degree > 2 .or. popcnt(made_hole) + popcnt(made_particle) == 7650) cycle
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do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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if(iand(not(active_sorb(1)), xor(psi_non_ref(1,1,det_cepa0_idx(k)), psi_non_ref(1,1,det_cepa0_idx(i)))) /= 0) stop "STOOOP"
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!do k=1,N_det_non_ref
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if(iand(made_hole, det_cepa0_active(k)) /= 0) cycle
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if(iand(made_particle, det_cepa0_active(k)) /= made_particle) cycle
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myActive = xor(det_cepa0_active(k), made_hole)
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myActive = xor(myActive, made_particle)
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if(i==k .and. myActive /= det_ref_active(II)) stop "AAAA"
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!if(i==k) print *, "i=k"
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do J=1,N_det_ref
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if(det_ref_active(J) /= myActive) cycle
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!!!!!
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call get_excitation_degree(psi_ref(1,1,J),psi_non_ref(1,1,det_cepa0_idx(k)),degree,N_int)
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if(degree > 2) stop "BBBB"
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call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,II),N_int,Hki)
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!call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,Hki)
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!contrib = Hki * lambda_mrcc(i_state, det_cepa0_idx(k)) * delta_cas(II,J,i_state)! * psi_ref_coef(II, I_state)*psi_ref_coef(J, I_state)/(psi_ref_coef(1, I_state)**2 + psi_ref_coef(2, I_state)**2)
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contrib = Hki * lambda_mrcc(i_state, det_cepa0_idx(k)) * delta_cas(II,J,i_state)! * psi_ref_coef(II, I_state)*psi_ref_coef(J, I_state)/(psi_ref_coef(1, I_state)**2 + psi_ref_coef(2, I_state)**2)
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|
||||||
! (psi_ref_coef(II, I_state) * psi_ref_coef(J, I_state)) / (psi_ref_coef(1, I_state)**2 + psi_ref_coef(2, I_state)**2)
|
|
||||||
! if(hab(det_cepa0_idx(k), det_cepa0_idx(i)) /= 0) then
|
|
||||||
! print *, "HAB ", contrib, hab(det_cepa0_idx(k), det_cepa0_idx(i))
|
|
||||||
! !contrib = 0d0
|
|
||||||
! !stop
|
|
||||||
! else
|
|
||||||
! hab(det_cepa0_idx(k), det_cepa0_idx(i)) = contrib
|
|
||||||
! hab(det_cepa0_idx(i), det_cepa0_idx(k)) = contrib
|
|
||||||
! end if
|
|
||||||
delta_mrcepa0_ij(II, det_cepa0_idx(i), i_state) += contrib
|
|
||||||
!
|
|
||||||
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
|
||||||
!-$OMP CRITICAL
|
|
||||||
delta_mrcepa0_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
|
||||||
!-$OMP END CRITICAL
|
|
||||||
endif
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
!- qs $OMP END PARALLEL DO
|
|
||||||
!print *, "MMMMMMMMMM ", delta_cas(2,2,i_state) , delta_ii(2,i_state)
|
|
||||||
! do i=1,N_det_ref
|
|
||||||
! delta_cas(i,i,i_state) += delta_ii(i,i_state)
|
|
||||||
! end do
|
|
||||||
|
|
||||||
deallocate(idx_sorted_bit)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
|
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
|
||||||
use bitmasks
|
use bitmasks
|
||||||
@ -276,7 +175,7 @@ END_PROVIDER
|
|||||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
||||||
double precision :: contrib, HIIi, HJk
|
double precision :: contrib, HIIi, HJk
|
||||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
||||||
integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle, myActive
|
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
|
||||||
integer, allocatable :: idx_sorted_bit(:)
|
integer, allocatable :: idx_sorted_bit(:)
|
||||||
integer, external :: get_index_in_psi_det_sorted_bit
|
integer, external :: get_index_in_psi_det_sorted_bit
|
||||||
logical, external :: is_in_wavefunction
|
logical, external :: is_in_wavefunction
|
||||||
@ -284,19 +183,6 @@ END_PROVIDER
|
|||||||
integer :: II, blok
|
integer :: II, blok
|
||||||
|
|
||||||
provide det_cepa0_active delta_cas lambda_mrcc
|
provide det_cepa0_active delta_cas lambda_mrcc
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if(N_int /= 1) then
|
|
||||||
print *, "mrcepa0 experimental N_int==1"
|
|
||||||
stop
|
|
||||||
end if
|
|
||||||
|
|
||||||
i_state = 1
|
|
||||||
delta_mrcepa0_ii(:,:) = 0d0
|
|
||||||
delta_mrcepa0_ij(:,:,:) = 0d0
|
|
||||||
|
|
||||||
|
|
||||||
provide mo_bielec_integrals_in_map
|
provide mo_bielec_integrals_in_map
|
||||||
allocate(idx_sorted_bit(N_det))
|
allocate(idx_sorted_bit(N_det))
|
||||||
|
|
||||||
@ -304,109 +190,71 @@ END_PROVIDER
|
|||||||
do i=1,N_det_non_ref
|
do i=1,N_det_non_ref
|
||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||||
enddo
|
enddo
|
||||||
!- qsd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_mrcepa0_ij, delta_mrcepa0_ii)
|
|
||||||
do blok=1,cepa0_shortcut(0)
|
|
||||||
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
do i_state = 1, N_states
|
||||||
do II=1,N_det_ref
|
delta_mrcepa0_ii(:,:) = 0d0
|
||||||
|
delta_mrcepa0_ij(:,:,:) = 0d0
|
||||||
|
|
||||||
call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
|
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
|
||||||
if (degree > 2 ) cycle
|
!$OMP private(i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib) &
|
||||||
|
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
||||||
made_hole = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
|
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
|
||||||
made_particle = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
|
!$OMP shared(i_state)
|
||||||
|
do blok=1,cepa0_shortcut(0)
|
||||||
|
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||||
|
do II=1,N_det_ref
|
||||||
do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
|
||||||
!if(i==k) cycle
|
if (degree > 2 ) cycle
|
||||||
if(iand(not(active_sorb(1)), xor(psi_non_ref(1,1,det_cepa0_idx(k)), psi_non_ref(1,1,det_cepa0_idx(i)))) /= 0) stop "STOOOP"
|
|
||||||
if(iand(made_hole, det_cepa0_active(k)) /= 0) cycle
|
do ni=1,N_int
|
||||||
if(iand(made_particle, det_cepa0_active(k)) /= made_particle) cycle
|
made_hole(ni,1) = iand(det_ref_active(ni,1,II), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
|
||||||
myActive = xor(det_cepa0_active(k), made_hole)
|
made_hole(ni,2) = iand(det_ref_active(ni,2,II), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
|
||||||
myActive = xor(myActive, made_particle)
|
!made_particle = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
|
||||||
if(i==k .and. myActive /= det_ref_active(II)) stop "AAAA"
|
made_particle(ni,1) = iand(det_cepa0_active(ni,1,i), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
|
||||||
do J=1,N_det_ref
|
made_particle(ni,2) = iand(det_cepa0_active(ni,2,i), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
|
||||||
if(det_ref_active(J) /= myActive) cycle
|
|
||||||
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
|
||||||
contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
|
|
||||||
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
|
||||||
|
|
||||||
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
|
||||||
delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
|
||||||
end if
|
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
|
||||||
|
kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||||
|
if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
|
||||||
|
|
||||||
|
do ni=1,N_int
|
||||||
|
if(iand(made_hole(ni,1), det_cepa0_active(ni,1,k)) /= 0) cycle kloop
|
||||||
|
if(iand(made_particle(ni,1), det_cepa0_active(ni,1,k)) /= made_particle(ni,1)) cycle kloop
|
||||||
|
if(iand(made_hole(ni,2), det_cepa0_active(ni,2,k)) /= 0) cycle kloop
|
||||||
|
if(iand(made_particle(ni,2), det_cepa0_active(ni,2,k)) /= made_particle(ni,2)) cycle kloop
|
||||||
|
end do
|
||||||
|
do ni=1,N_int
|
||||||
|
myActive(ni,1) = xor(det_cepa0_active(ni,1,k), made_hole(ni,1))
|
||||||
|
myActive(ni,1) = xor(myActive(ni,1), made_particle(ni,1))
|
||||||
|
myActive(ni,2) = xor(det_cepa0_active(ni,2,k), made_hole(ni,2))
|
||||||
|
myActive(ni,2) = xor(myActive(ni,2), made_particle(ni,2))
|
||||||
|
end do
|
||||||
|
|
||||||
|
jloop: do J=1,N_det_ref
|
||||||
|
do ni=1,N_int !!! replace with sort+search
|
||||||
|
if(det_ref_active(ni,1,J) /= myActive(ni,1)) cycle jloop
|
||||||
|
if(det_ref_active(ni,2,J) /= myActive(ni,2)) cycle jloop
|
||||||
|
end do
|
||||||
|
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
||||||
|
contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
|
||||||
|
!$OMP ATOMIC
|
||||||
|
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
||||||
|
|
||||||
|
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
||||||
|
!$OMP ATOMIC
|
||||||
|
delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
||||||
|
end if
|
||||||
|
|
||||||
|
exit
|
||||||
|
end do jloop
|
||||||
|
end do kloop
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
|
||||||
end do
|
|
||||||
|
|
||||||
deallocate(idx_sorted_bit)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij_exp, (N_det_ref,N_det_non_ref,N_states) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii_exp, (N_det_ref,N_states) ]
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
|
||||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
|
||||||
logical :: ok
|
|
||||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
|
||||||
double precision :: contrib, HIIi, HJk
|
|
||||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
|
||||||
integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle, myActive
|
|
||||||
integer, allocatable :: idx_sorted_bit(:)
|
|
||||||
integer, external :: get_index_in_psi_det_sorted_bit
|
|
||||||
logical, external :: is_in_wavefunction
|
|
||||||
|
|
||||||
integer :: II, blok
|
|
||||||
|
|
||||||
provide det_cepa0_active delta_cas lambda_mrcc
|
|
||||||
|
|
||||||
|
|
||||||
print *, "mrcepa0 experimental"
|
|
||||||
if(N_int /= 1) then
|
|
||||||
print *, "mrcepa0 experimental N_int==1"
|
|
||||||
stop
|
|
||||||
end if
|
|
||||||
|
|
||||||
i_state = 1
|
|
||||||
delta_mrcepa0_ii_exp(:,:) = 0d0
|
|
||||||
delta_mrcepa0_ij_exp(:,:,:) = 0d0
|
|
||||||
|
|
||||||
|
|
||||||
provide mo_bielec_integrals_in_map
|
|
||||||
allocate(idx_sorted_bit(N_det))
|
|
||||||
|
|
||||||
idx_sorted_bit(:) = -1
|
|
||||||
do i=1,N_det_non_ref
|
|
||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
|
||||||
enddo
|
|
||||||
!- qsd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_mrcepa0_ii_exp, delta_mrcepa0_ij_exp)
|
|
||||||
do blok=1,cepa0_shortcut(0)
|
|
||||||
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
|
||||||
do II=1,N_det_ref
|
|
||||||
made_hole = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
|
|
||||||
made_particle = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
|
|
||||||
do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
|
||||||
do J=1,N_det_ref
|
|
||||||
if(made_hole /= iand(det_ref_active(J), xor(det_cepa0_active(k), det_ref_active(J)))) cycle
|
|
||||||
if(made_particle /= iand(det_cepa0_active(k), xor(det_cepa0_active(k), det_ref_active(J)))) cycle
|
|
||||||
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
|
||||||
contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
|
|
||||||
delta_mrcepa0_ij_exp(J, det_cepa0_idx(i), i_state) += contrib
|
|
||||||
|
|
||||||
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
|
||||||
delta_mrcepa0_ii_exp(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
end do
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
end do
|
end do
|
||||||
end do
|
|
||||||
|
|
||||||
deallocate(idx_sorted_bit)
|
deallocate(idx_sorted_bit)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -416,7 +264,7 @@ END_PROVIDER
|
|||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
integer :: i_state, i, i_I, J, k, degree, degree2, l, deg, ni
|
||||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
||||||
logical :: ok
|
logical :: ok
|
||||||
double precision :: phase_Ji, phase_Ik, phase_Ii
|
double precision :: phase_Ji, phase_Ik, phase_Ii
|
||||||
@ -428,84 +276,86 @@ END_PROVIDER
|
|||||||
|
|
||||||
integer :: II, blok
|
integer :: II, blok
|
||||||
|
|
||||||
provide det_cepa0_active delta_cas lambda_mrcc
|
provide delta_cas lambda_mrcc
|
||||||
|
|
||||||
if(N_int /= 1) then
|
|
||||||
print *, "mrsc2 experimental N_int==1"
|
|
||||||
stop
|
|
||||||
end if
|
|
||||||
|
|
||||||
i_state = 1
|
|
||||||
delta_sub_ij(:,:,:) = 0d0
|
|
||||||
delta_sub_ii(:,:) = 0d0
|
|
||||||
|
|
||||||
provide mo_bielec_integrals_in_map
|
|
||||||
allocate(idx_sorted_bit(N_det))
|
allocate(idx_sorted_bit(N_det))
|
||||||
|
|
||||||
idx_sorted_bit(:) = -1
|
idx_sorted_bit(:) = -1
|
||||||
do i=1,N_det_non_ref
|
do i=1,N_det_non_ref
|
||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
!$OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_sub_ij, delta_sub_ii)
|
do i_state = 1, N_states
|
||||||
do i=1,N_det_non_ref
|
delta_sub_ij(:,:,:) = 0d0
|
||||||
if(mod(i,1000) == 0) print "(A,I3,A)", "♫ sloubi", i/1000, " ♪ (sub)"
|
delta_sub_ii(:,:) = 0d0
|
||||||
do J=1,N_det_ref
|
|
||||||
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
|
provide mo_bielec_integrals_in_map
|
||||||
if(degree == -1) cycle
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
|
||||||
do II=1,N_det_ref
|
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
|
||||||
call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)
|
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
|
||||||
!call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,i),exc_Ii,degree,phase_Ii,N_int)
|
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
||||||
|
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
||||||
|
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
||||||
|
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
|
||||||
|
do i=1,N_det_non_ref
|
||||||
|
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
||||||
|
do J=1,N_det_ref
|
||||||
|
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
|
||||||
|
if(degree == -1) cycle
|
||||||
|
|
||||||
if(.not. ok) cycle
|
|
||||||
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
|
||||||
if(l == 0) cycle
|
|
||||||
l = idx_sorted_bit(l)
|
|
||||||
|
|
||||||
if(psi_non_ref(1,1,l) /= det_tmp(1,1)) stop "sdf"
|
do II=1,N_det_ref
|
||||||
call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
|
call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)
|
||||||
|
!call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,i),exc_Ii,degree,phase_Ii,N_int)
|
||||||
do k=1,N_det_non_ref
|
|
||||||
if(lambda_mrcc(i_state, k) == 0d0) cycle
|
|
||||||
call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
|
|
||||||
|
|
||||||
det_tmp(:,:) = 0_bit_kind
|
if(.not. ok) cycle
|
||||||
det_tmp2(:,:) = 0_bit_kind
|
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
||||||
|
if(l == 0) cycle
|
||||||
|
l = idx_sorted_bit(l)
|
||||||
|
|
||||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,k)), not(active_sorb(1)))
|
call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
|
||||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,i)), not(active_sorb(1)))
|
|
||||||
ok = (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
do k=1,N_det_non_ref
|
||||||
|
if(lambda_mrcc(i_state, k) == 0d0) cycle
|
||||||
|
call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
|
||||||
|
|
||||||
|
det_tmp(:,:) = 0_bit_kind
|
||||||
|
det_tmp2(:,:) = 0_bit_kind
|
||||||
|
|
||||||
|
ok = .true.
|
||||||
|
do ni=1,N_int
|
||||||
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,k)), not(active_sorb(ni,1)))
|
||||||
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,i)), not(active_sorb(ni,1)))
|
||||||
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
||||||
|
|
||||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,k)), not(active_sorb(2)))
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,k)), not(active_sorb(ni,2)))
|
||||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,i)), not(active_sorb(2)))
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,i)), not(active_sorb(ni,2)))
|
||||||
ok = ok .and. (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
||||||
|
end do
|
||||||
if(ok) cycle
|
|
||||||
|
if(ok) cycle
|
||||||
|
|
||||||
call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
|
|
||||||
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
|
call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
|
||||||
if(HJk == 0) cycle
|
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
|
||||||
!assert HIk == 0
|
if(HJk == 0) cycle
|
||||||
!delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
|
!assert HIk == 0
|
||||||
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
|
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
|
||||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||||
if(ok) cycle
|
if(ok) cycle
|
||||||
! contrib = delta_IJk * HIl * lambda_mrcc(i_state, l)
|
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
||||||
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
!$OMP ATOMIC
|
||||||
!$OMP CRITICAL
|
delta_sub_ij(II, i, i_state) += contrib
|
||||||
delta_sub_ij(II, i, i_state) += contrib
|
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
||||||
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
!$OMP ATOMIC
|
||||||
delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
||||||
endif
|
endif
|
||||||
!$OMP END CRITICAL
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
end do
|
end do
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
deallocate(idx_sorted_bit)
|
deallocate(idx_sorted_bit)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -527,9 +377,9 @@ end subroutine
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
||||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, x(2), y(2)
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
||||||
logical :: ok
|
logical :: ok
|
||||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
|
||||||
double precision :: contrib
|
double precision :: contrib
|
||||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
||||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
||||||
@ -537,12 +387,7 @@ implicit none
|
|||||||
integer, external :: get_index_in_psi_det_sorted_bit
|
integer, external :: get_index_in_psi_det_sorted_bit
|
||||||
logical, external :: is_in_wavefunction
|
logical, external :: is_in_wavefunction
|
||||||
|
|
||||||
delta_ii_old(:,:) = 0
|
provide mo_bielec_integrals_in_map
|
||||||
delta_ij_old(:,:,:) = 0
|
|
||||||
|
|
||||||
|
|
||||||
i_state = 1
|
|
||||||
provide mo_bielec_integrals_in_map
|
|
||||||
allocate(idx_sorted_bit(N_det))
|
allocate(idx_sorted_bit(N_det))
|
||||||
|
|
||||||
idx_sorted_bit(:) = -1
|
idx_sorted_bit(:) = -1
|
||||||
@ -550,100 +395,102 @@ implicit none
|
|||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
!$OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij_old, delta_ii_old)
|
|
||||||
do i = 1 , N_det_non_ref
|
|
||||||
if(lambda_mrcc(i_state, i) == 0d0) cycle
|
|
||||||
if(mod(i,1000) == 0) print "(A,I3,A)", "♫ sloubi", i/1000, " ♪ (old)"
|
do i_state = 1, N_states
|
||||||
do i_I = 1 , N_det_ref
|
|
||||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,i),exc_iI,degree2,phase_iI,N_int)
|
delta_ii_old(:,:) = 0
|
||||||
if(degree2 == -1) cycle
|
delta_ij_old(:,:,:) = 0
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_ij_old, delta_ii_old) &
|
||||||
|
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
|
||||||
|
!$OMP private(ok,p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
|
||||||
|
!$OMP private(phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv, dia_hla) &
|
||||||
|
!$OMP private(contrib, exc_iI, exc_Ik, exc_IJ, det_tmp, det_tmp2) &
|
||||||
|
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
||||||
|
!$OMP shared(i_state, lambda_mrcc, hf_bitmask, active_sorb)
|
||||||
|
do i = 1 , N_det_non_ref
|
||||||
|
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
||||||
|
if(lambda_mrcc(i_state, i) == 0d0) cycle
|
||||||
|
do i_I = 1 , N_det_ref
|
||||||
|
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,i),exc_iI,degree2,phase_iI,N_int)
|
||||||
|
if(degree2 == -1) cycle
|
||||||
ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
|
ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
|
||||||
|
|
||||||
call decode_exc(exc_iI,degree2,h1,p1,h2,p2,s1,s2)
|
call decode_exc(exc_iI,degree2,h1,p1,h2,p2,s1,s2)
|
||||||
|
|
||||||
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,i_I),N_int,hIi)
|
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,i_I),N_int,hIi)
|
||||||
diI = hIi * lambda_mrcc(i_state, i)
|
diI = hIi * lambda_mrcc(i_state, i)
|
||||||
do J = 1 , N_det_ref !!!
|
do J = 1 , N_det_ref !!!
|
||||||
call get_excitation(psi_ref(1,1,i_I),psi_ref(1,1,J),exc_IJ,degree,phase_IJ,N_int)
|
call get_excitation(psi_ref(1,1,i_I),psi_ref(1,1,J),exc_IJ,degree,phase_IJ,N_int)
|
||||||
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
|
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
|
||||||
delta_JI = hJi * diI
|
delta_JI = hJi * diI
|
||||||
do k = 1 , N_det_non_ref
|
do k = 1 , N_det_non_ref
|
||||||
if(lambda_mrcc(i_state, k) == 0d0) cycle
|
if(lambda_mrcc(i_state, k) == 0d0) cycle
|
||||||
|
|
||||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
|
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
|
||||||
if(degree == -1) cycle
|
if(degree == -1) cycle
|
||||||
|
|
||||||
call decode_exc(exc_Ik,degree,h1_,p1_,h2_,p2_,s1_,s2_)
|
call decode_exc(exc_Ik,degree,h1_,p1_,h2_,p2_,s1_,s2_)
|
||||||
|
|
||||||
|
|
||||||
det_tmp(:,:) = 0_bit_kind
|
det_tmp(:,:) = 0_bit_kind
|
||||||
det_tmp2(:,:) = 0_bit_kind
|
det_tmp2(:,:) = 0_bit_kind
|
||||||
|
|
||||||
|
ok = .true.
|
||||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,k)), not(active_sorb(1)))
|
do ni=1,N_int
|
||||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,i)), not(active_sorb(1)))
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,k)), not(active_sorb(ni,1)))
|
||||||
ok = (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,i)), not(active_sorb(ni,1)))
|
||||||
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
||||||
det_tmp(1,1) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,k)), not(active_sorb(2)))
|
|
||||||
det_tmp(1,2) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,i)), not(active_sorb(2)))
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,k)), not(active_sorb(ni,2)))
|
||||||
ok = ok .and. (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,i)), not(active_sorb(ni,2)))
|
||||||
if(.not. ok) cycle
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
||||||
|
end do
|
||||||
|
|
||||||
|
if(.not. ok) cycle
|
||||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
|
||||||
|
|
||||||
call get_excitation(psi_non_ref(1,1,i), det_tmp, exc_Ik, degree, phase_al, N_int)
|
|
||||||
|
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||||
|
|
||||||
|
call get_excitation(psi_non_ref(1,1,i), det_tmp, exc_Ik, degree, phase_al, N_int)
|
||||||
|
|
||||||
|
|
||||||
if(.not. ok) cycle
|
if(.not. ok) cycle
|
||||||
if(is_in_wavefunction(det_tmp, N_int)) cycle
|
if(is_in_wavefunction(det_tmp, N_int)) cycle
|
||||||
|
|
||||||
|
|
||||||
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp,ok,N_int)
|
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp,ok,N_int)
|
||||||
if(.not. ok) cycle
|
if(.not. ok) cycle
|
||||||
|
|
||||||
call get_excitation(psi_ref(1,1,J), det_tmp, exc_Ik, degree, phase_Jl, N_int)
|
call get_excitation(psi_ref(1,1,J), det_tmp, exc_Ik, degree, phase_Jl, N_int)
|
||||||
|
|
||||||
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
||||||
if(l == 0) cycle
|
if(l == 0) cycle
|
||||||
l = idx_sorted_bit(get_index_in_psi_det_sorted_bit(det_tmp, N_int))
|
l = idx_sorted_bit(get_index_in_psi_det_sorted_bit(det_tmp, N_int))
|
||||||
if(l ==-1) cycle
|
if(l ==-1) cycle
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
call i_h_j(psi_non_ref(1,1,k), psi_ref(1,1,i_I),N_int,HkI)
|
call i_h_j(psi_non_ref(1,1,k), psi_ref(1,1,i_I),N_int,HkI)
|
||||||
!dkI(i_state) = HkI * lambda_mrcc(i_state,k) * phase_Jl * phase_Ik * Xref(I_i)
|
dkI(i_state) = HkI * lambda_mrcc(i_state, k) * phase_Jl * phase_Ik
|
||||||
dkI(i_state) = HkI * lambda_mrcc(i_state, k) * phase_Jl * phase_Ik
|
|
||||||
|
contrib = dkI(i_state) * delta_JI
|
||||||
|
!$OMP ATOMIC
|
||||||
!$OMP CRITICAL
|
delta_ij_old(i_I,l,i_state) += contrib
|
||||||
contrib = dkI(i_state) * delta_JI
|
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
||||||
delta_ij_old(i_I,l,i_state) += contrib
|
!$OMP ATOMIC
|
||||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(k,i_state)
|
||||||
delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(k,i_state)
|
endif
|
||||||
endif
|
|
||||||
!$OMP END CRITICAL
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
!$OMP END PARALLEL DO
|
||||||
!$OMP END PARALLEL DO
|
end do
|
||||||
|
|
||||||
! double precision :: error, acc
|
|
||||||
! integer :: II
|
|
||||||
! error = 0d0
|
|
||||||
! do i=1, N_det_non_ref
|
|
||||||
! acc = 0d0
|
|
||||||
! do II=1, N_det_ref
|
|
||||||
! call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), N_int, HIi)
|
|
||||||
! acc += HIi * lambda_mrcc(i_state, i) * Xref(II) * psi_ref_coef(II, i_state)
|
|
||||||
! end do
|
|
||||||
! error += (psi_non_ref_coef(i, i_state) - acc)**2
|
|
||||||
! end do
|
|
||||||
! print *, "QUALITY ", error
|
|
||||||
|
|
||||||
|
|
||||||
deallocate(idx_sorted_bit)
|
deallocate(idx_sorted_bit)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -42,7 +42,7 @@ subroutine mrcepa0_iterations
|
|||||||
! E_past(j) = E_new
|
! E_past(j) = E_new
|
||||||
! j +=1
|
! j +=1
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
if (iteration > 200) then
|
if (iteration > 0) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
print*,'------------'
|
print*,'------------'
|
||||||
@ -55,9 +55,9 @@ subroutine mrcepa0_iterations
|
|||||||
print*,'------------'
|
print*,'------------'
|
||||||
enddo
|
enddo
|
||||||
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
|
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
|
||||||
|
call write_double(6,ci_energy_dressed(1)+rest,"Final MRCEPA0+rest energy")
|
||||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine set_generators_bitmasks_as_holes_and_particles
|
subroutine set_generators_bitmasks_as_holes_and_particles
|
||||||
@ -85,7 +85,26 @@ subroutine set_generators_bitmasks_as_holes_and_particles
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
touch generators_bitmask
|
touch generators_bitmask
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, rest ]
|
||||||
|
integer :: i, j
|
||||||
|
double precision :: hij, c0
|
||||||
|
|
||||||
|
c0 = 1d0
|
||||||
|
do i=1,N_det_non_ref
|
||||||
|
c0 += psi_non_ref_coef(i,1)**2
|
||||||
|
end do
|
||||||
|
c0 = dsqrt(c0)
|
||||||
|
print *, "C", c0
|
||||||
|
rest = 0d0
|
||||||
|
do i=1, N_det_non_ref
|
||||||
|
if(lambda_mrcc(1, i) == 0d0) then
|
||||||
|
do j=1, N_det_ref
|
||||||
|
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,i), N_int, hij)
|
||||||
|
rest += hij * psi_non_ref_coef(i,1) * psi_ref_coef(j,1) / c0
|
||||||
|
end do
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user