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https://github.com/LCPQ/quantum_package
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zmq mrsc2 - bad granularity
This commit is contained in:
Yann Garniron
parent
39f7631abc
commit
eddc87531e
@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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# 0 : Deactivate
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#
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#
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[OPTION]
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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OPENMP : 1 ; Append OpenMP flags
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@ -112,10 +112,10 @@ END_PROVIDER
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lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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endif
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endif
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endif
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endif
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j = int(lambda_mrcc(k,i) * 100)
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! j = int(lambda_mrcc(k,i) * 100)
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if(j < -200) j = -200
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! if(j < -200) j = -200
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if(j > 200) j = 200
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! if(j > 200) j = 200
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histo(j) += 1
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! histo(j) += 1
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enddo
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enddo
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enddo
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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@ -1 +1 @@
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Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils
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Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
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@ -40,15 +40,11 @@ use bitmasks
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do i=1,N_det_ref
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do i=1,N_det_ref
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print *, delta_ii(1,i)
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print *, delta_ii(1,i)
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end do
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end do
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do i=1,N_det_non_ref
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do i=1,min(N_det_non_ref,100)
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print *, delta_ij(1,i,:)
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print *, delta_ij(1,i,:)
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end do
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end do
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! stop
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! stop
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! 5.7717252361566333E-005
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! -1.4525812360153183E-005
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! -3.3282906594800186E-005
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! -1.3864228814283882E-004
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END_PROVIDER
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END_PROVIDER
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@ -615,8 +611,9 @@ BEGIN_PROVIDER [ double precision, h_, (N_det_ref,N_det_non_ref) ]
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_det_ref,N_states) ]
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BEGIN_PROVIDER [ double precision, delta_ij_older, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_older, (N_det_ref,N_states) ]
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implicit none
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implicit none
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integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni
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integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni
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@ -624,13 +621,16 @@ END_PROVIDER
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integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
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integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
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logical :: ok
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logical :: ok
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
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double precision :: contrib, wall, iwall
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double precision :: contrib, wall, iwall, searchance(N_det_ref)
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double precision, allocatable :: deltaMwen(:,:,:), deltaIImwen(:,:)
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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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), det_tmp2(N_int, 2), inac, virt
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
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integer, allocatable :: idx_sorted_bit(:)
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integer, allocatable :: idx_sorted_bit(:)
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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logical, external :: is_in_wavefunction, isInCassd, detEq
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logical, external :: is_in_wavefunction, isInCassd, detEq
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! -459.6346665282306
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! -459.6346665282306
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call wall_time(iwall)
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call wall_time(iwall)
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allocate(idx_sorted_bit(N_det))
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allocate(idx_sorted_bit(N_det))
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@ -646,8 +646,8 @@ END_PROVIDER
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delta_ii_old(:,:) = 0d0
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delta_ii_old(:,:) = 0d0
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delta_ij_old(:,:,:) = 0d0
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delta_ij_old(:,:,:) = 0d0
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searchance = 0d0
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(blok,k,degree) shared(nlink,linked,blokMwen,psi_ref, det_cepa0,cepa0_shortcut, N_det_ref, N_int)
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(blok,k,degree) shared(searchance,nlink,linked,blokMwen,psi_ref, det_cepa0,cepa0_shortcut, N_det_ref, N_int)
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do J = 1, N_det_ref
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do J = 1, N_det_ref
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nlink(J) = 0
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nlink(J) = 0
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do blok=1,cepa0_shortcut(0)
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do blok=1,cepa0_shortcut(0)
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@ -657,6 +657,7 @@ END_PROVIDER
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nlink(J) += 1
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nlink(J) += 1
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linked(nlink(J),J) = k
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linked(nlink(J),J) = k
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blokMwen(nlink(J),J) = blok
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blokMwen(nlink(J),J) = blok
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searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
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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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end do
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end do
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@ -664,6 +665,10 @@ END_PROVIDER
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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! do i=1,cepa0_shortcut(0)
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! print *, cepa0_shortcut(i+1) - cepa0_shortcut(i)
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! end do
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!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_ij_old, delta_ii_old) &
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!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_ij_old, delta_ii_old) &
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!$OMP private(m,kk, i_I, i, J, k, degree, degree2, l, deg, ni, inac, virt) &
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!$OMP private(m,kk, i_I, i, J, k, degree, degree2, l, deg, ni, inac, virt) &
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@ -672,7 +677,7 @@ END_PROVIDER
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!$OMP private(contrib, exc_iI, exc_Ik, exc_IJ, det_tmp, det_tmp2) &
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!$OMP private(contrib, exc_iI, exc_Ik, exc_IJ, det_tmp, det_tmp2) &
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!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
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!$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) &
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!$OMP shared(i_state, lambda_mrcc, hf_bitmask, active_sorb,cepa0_shortcut,det_cepa0) &
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!$OMP shared(i_state, lambda_mrcc, hf_bitmask, active_sorb,cepa0_shortcut,det_cepa0) &
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!$OMP shared(h_,det_cepa0_idx, linked, blokMwen, nlink, iwall)
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!$OMP shared(h_,det_cepa0_idx, linked, blokMwen, nlink, iwall, searchance)
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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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if(mod(i,100) == 0) then
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if(mod(i,100) == 0) then
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call wall_time(wall)
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call wall_time(wall)
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@ -684,9 +689,10 @@ END_PROVIDER
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do I_s = 1, N_det_ref
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do I_s = 1, N_det_ref
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do J_s = 1, N_det_ref
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do J_s = 1, I_s
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if(.true. .or. nlink(I_s) < nlink(J_s)) then
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if(nlink(I_s) < nlink(J_s)) then
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!if(searchance(I_s) < searchance(J_s)) then
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i_I = I_s
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i_I = I_s
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J = J_s
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J = J_s
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else
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else
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@ -696,7 +702,7 @@ END_PROVIDER
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!call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
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!call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
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!!!!
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!!!!
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call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
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!!!!!!
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!!!!!!
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hJi = h_(J,i)
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hJi = h_(J,i)
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if(hJi == 0) cycle
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if(hJi == 0) cycle
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@ -736,43 +742,38 @@ END_PROVIDER
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l = det_cepa0_idx(cepa0_shortcut(blok)-1+l)
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l = det_cepa0_idx(cepa0_shortcut(blok)-1+l)
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!call i_h_j(det_cepa0(1,1,k), det_tmp, N_int, HiI)
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!call i_h_j(det_cepa0(1,1,k), det_tmp, N_int, HiI)
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!call i_h_j(psi_non_ref(1,1,l), det_tmp, N_int, HJi)
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!call i_h_j(psi_non_ref(1,1,l), det_tmp, N_int, HJi)
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call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
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diI = hIi * lambda_mrcc(i_state, i)
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delta_JI = hJi * diI * phase_al * phase_Ji
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call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
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!if(psi_ref_coef(I_i,i_state) < psi_ref_coef(J,i_state)) then
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call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
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delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
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ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
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ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
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HkI = h_(i_I,det_cepa0_idx(k))
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HkI = h_(i_I,det_cepa0_idx(k))
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dkI(i_state) = HkI * lambda_mrcc(i_state, det_cepa0_idx(k))
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dkI(i_state) = HkI * lambda_mrcc(i_state, det_cepa0_idx(k))
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contrib = dkI(i_state) * delta_JI
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contrib = dkI(i_state) * delta_JI
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!!$OMP ATOMIC
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!$OMP ATOMIC
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delta_ij_old(i_I,l,i_state) += contrib
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delta_ij_old(i_I,l,i_state) += contrib
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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!!$OMP ATOMIC
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!$OMP ATOMIC
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delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
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delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
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else
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delta_ii_old(i_I,i_state) = 0.d0
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endif
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endif
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!
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!
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if(l == det_cepa0_idx(k)) cycle
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call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
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call get_excitation(det_tmp,det_cepa0(1,1,k),exc_IJ,degree2,phase_al,N_int)
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delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
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ci_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
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HkI = h_(J,l)
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! ci_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
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dkI(i_state) = HkI * lambda_mrcc(i_state, l)
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! HkI = h_(J,l)
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contrib = dkI(i_state) * delta_JI
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! dkI(i_state) = HkI * lambda_mrcc(i_state, l)
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!$OMP ATOMIC
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! contrib = dkI(i_state) * delta_JI
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delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
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! !!$OMP ATOMIC
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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! delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
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!$OMP ATOMIC
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! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
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! !!$OMP ATOMIC
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end if
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! delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
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!
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! end if
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enddo
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enddo
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enddo
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enddo
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@ -792,6 +793,154 @@ END_PROVIDER
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! print *, "old ", wall
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! print *, "old ", wall
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END_PROVIDER
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END_PROVIDER
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!
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! BEGIN_PROVIDER [ double precision, delta_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
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! &BEGIN_PROVIDER [ double precision, delta_ii_old, (N_det_ref,N_states) ]
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! implicit none
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!
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! integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
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! integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s
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! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
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! logical :: ok
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! double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
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! double precision :: contrib, wall, iwall, searchance(N_det_ref)
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! double precision, allocatable :: deltaMwen(:,:,:), deltaIImwen(:,:)
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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), det_tmp2(N_int, 2), inac, virt
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! integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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! logical, external :: is_in_wavefunction, isInCassd, detEq
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!
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! ! -459.6346665282306
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! ! -459.6346665282306
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!
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! call wall_time(iwall)
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! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
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!
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!
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! delta_ii_old(:,:) = 0d0
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! delta_ij_old(:,:,:) = 0d0
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!
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! searchance = 0d0
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! do J = 1, N_det_ref
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! nlink(J) = 0
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! do blok=1,cepa0_shortcut(0)
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! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
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! if(degree <= 2) then
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! nlink(J) += 1
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! linked(nlink(J),J) = k
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! blokMwen(nlink(J),J) = blok
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! searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
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! end if
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! end do
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! end do
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! end do
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!
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!
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!
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! do I_s = 1, N_det_ref
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! if(mod(I_s,1) == 0) then
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! call wall_time(wall)
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! wall = wall-iwall
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! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
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! end if
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!
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!
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! do J_s = 1, I_s
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!
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!
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! if(searchance(I_s) < searchance(J_s)) then
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! i_I = I_s
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! J = J_s
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! else
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! i_I = J_s
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! J = I_s
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! end if
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!
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! do kk = 1 , nlink(i_I)
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! k = linked(kk,i_I)
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! blok = blokMwen(kk,i_I)
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!
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!
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! call get_excitation(psi_ref(1,1,i_I),det_cepa0(1,1,k),exc_Ik,degree,phase_Ik,N_int)
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!
|
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! call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
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! if(.not. ok) cycle
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!
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|
!
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|
!
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!
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! l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
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! if(l == -1) cycle
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! l = det_cepa0_idx(cepa0_shortcut(blok)-1+l)
|
||||||
|
!
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! m = 1
|
||||||
|
! m2 = 1
|
||||||
|
! do while(m <= nlink(i_I) .and. m2 <= nlink(J))
|
||||||
|
! if(linked(m, i_I) < linked(m2, J)) then
|
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|
! m += 1
|
||||||
|
! cycle
|
||||||
|
! else if(linked(m, i_I) > linked(m2, J)) then
|
||||||
|
! m2 += 1
|
||||||
|
! cycle
|
||||||
|
! end if
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! i = det_cepa0_idx(linked(m,i_I))
|
||||||
|
! m += 1
|
||||||
|
! m2 += 1
|
||||||
|
!
|
||||||
|
! do i_state = 1, N_states
|
||||||
|
! if(lambda_mrcc(i_state, i) == 0d0) cycle
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! hJi = h_(J,i)
|
||||||
|
! if(hJi == 0) cycle
|
||||||
|
! hIi = h_(i_I,i)
|
||||||
|
! if(hIi == 0) cycle
|
||||||
|
!
|
||||||
|
! call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||||
|
! if(.not. ok) cycle
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! if(isInCassd(det_tmp, N_int)) cycle
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
|
||||||
|
! call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
|
||||||
|
! delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
|
||||||
|
! ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
|
||||||
|
! HkI = h_(i_I,det_cepa0_idx(k))
|
||||||
|
! dkI(i_state) = HkI * lambda_mrcc(i_state, det_cepa0_idx(k))
|
||||||
|
! contrib = dkI(i_state) * delta_JI
|
||||||
|
! delta_ij_old(i_I,l,i_state) += contrib
|
||||||
|
! 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(l,i_state)
|
||||||
|
! endif
|
||||||
|
! !
|
||||||
|
! if(l == det_cepa0_idx(k)) cycle
|
||||||
|
! call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
|
||||||
|
! call get_excitation(det_tmp,det_cepa0(1,1,k),exc_IJ,degree2,phase_al,N_int)
|
||||||
|
! delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
|
||||||
|
!
|
||||||
|
! ci_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
|
||||||
|
! HkI = h_(J,l)
|
||||||
|
! dkI(i_state) = HkI * lambda_mrcc(i_state, l)
|
||||||
|
! contrib = dkI(i_state) * delta_JI
|
||||||
|
! delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
|
||||||
|
! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
||||||
|
! delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
||||||
|
! end if
|
||||||
|
! enddo !i_state
|
||||||
|
! end do ! while
|
||||||
|
! enddo !kk
|
||||||
|
! enddo !J
|
||||||
|
!
|
||||||
|
! enddo !I
|
||||||
|
!
|
||||||
|
! END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user