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zmq mrsc2 - bad granularity

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This commit is contained in:
Yann Garniron 2016-04-28 09:55:07 +02:00
parent 39f7631abc
commit eddc87531e
4 changed files with 195 additions and 46 deletions
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2
config/gfortran.cfg
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@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags

8
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -112,10 +112,10 @@ END_PROVIDER
lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
endif
endif
j = int(lambda_mrcc(k,i) * 100)
if(j < -200) j = -200
if(j > 200) j = 200
histo(j) += 1
! j = int(lambda_mrcc(k,i) * 100)
! if(j < -200) j = -200
! if(j > 200) j = 200
! histo(j) += 1
enddo
enddo
lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2

2
plugins/mrcepa0/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ

229
plugins/mrcepa0/dressing.irp.f
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@ -40,15 +40,11 @@ use bitmasks
do i=1,N_det_ref
print *, delta_ii(1,i)
end do
do i=1,N_det_non_ref
do i=1,min(N_det_non_ref,100)
print *, delta_ij(1,i,:)
end do
! stop
! 5.7717252361566333E-005
! -1.4525812360153183E-005
! -3.3282906594800186E-005
! -1.3864228814283882E-004
END_PROVIDER
@ -615,8 +611,9 @@ BEGIN_PROVIDER [ double precision, h_, (N_det_ref,N_det_non_ref) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_det_ref,N_states) ]
BEGIN_PROVIDER [ double precision, delta_ij_older, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii_older, (N_det_ref,N_states) ]
implicit none
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni
@ -624,14 +621,17 @@ END_PROVIDER
integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
logical :: ok
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)
double precision :: contrib, wall, iwall
double precision :: contrib, wall, iwall, searchance(N_det_ref)
double precision, allocatable :: deltaMwen(:,:,:), deltaIImwen(:,:)
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), inac, virt
integer, allocatable :: idx_sorted_bit(:)
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
logical, external :: is_in_wavefunction, isInCassd, detEq
! -459.6346665282306
! -459.6346665282306
call wall_time(iwall)
allocate(idx_sorted_bit(N_det))
allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
@ -646,8 +646,8 @@ END_PROVIDER
delta_ii_old(:,:) = 0d0
delta_ij_old(:,:,:) = 0d0
!$OMP PARALLEL DO default(none) schedule(dynamic) private(blok,k,degree) shared(nlink,linked,blokMwen,psi_ref, det_cepa0,cepa0_shortcut, N_det_ref, N_int)
searchance = 0d0
!$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)
do J = 1, N_det_ref
nlink(J) = 0
do blok=1,cepa0_shortcut(0)
@ -657,6 +657,7 @@ END_PROVIDER
nlink(J) += 1
linked(nlink(J),J) = k
blokMwen(nlink(J),J) = blok
searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
end if
end do
end do
@ -664,6 +665,10 @@ END_PROVIDER
!$OMP END PARALLEL DO
! do i=1,cepa0_shortcut(0)
! print *, cepa0_shortcut(i+1) - cepa0_shortcut(i)
! end do
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_ij_old, delta_ii_old) &
!$OMP private(m,kk, i_I, i, J, k, degree, degree2, l, deg, ni, inac, virt) &
@ -672,7 +677,7 @@ END_PROVIDER
!$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,cepa0_shortcut,det_cepa0) &
!$OMP shared(h_,det_cepa0_idx, linked, blokMwen, nlink, iwall)
!$OMP shared(h_,det_cepa0_idx, linked, blokMwen, nlink, iwall, searchance)
do i = 1 , N_det_non_ref
if(mod(i,100) == 0) then
call wall_time(wall)
@ -684,9 +689,10 @@ END_PROVIDER
do I_s = 1, N_det_ref
do J_s = 1, N_det_ref
do J_s = 1, I_s
if(.true. .or. nlink(I_s) < nlink(J_s)) then
if(nlink(I_s) < nlink(J_s)) then
!if(searchance(I_s) < searchance(J_s)) then
i_I = I_s
J = J_s
else
@ -696,7 +702,7 @@ END_PROVIDER
!call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
!!!!
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
!!!!!!
hJi = h_(J,i)
if(hJi == 0) cycle
@ -736,43 +742,38 @@ END_PROVIDER
l = det_cepa0_idx(cepa0_shortcut(blok)-1+l)
!call i_h_j(det_cepa0(1,1,k), det_tmp, N_int, HiI)
!call i_h_j(psi_non_ref(1,1,l), det_tmp, N_int, HJi)
call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
diI = hIi * lambda_mrcc(i_state, i)
delta_JI = hJi * diI * phase_al * phase_Ji
!if(psi_ref_coef(I_i,i_state) < psi_ref_coef(J,i_state)) then
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
!!$OMP ATOMIC
!$OMP ATOMIC
delta_ij_old(i_I,l,i_state) += contrib
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
!!$OMP ATOMIC
!$OMP ATOMIC
delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
else
delta_ii_old(i_I,i_state) = 0.d0
endif
!
! 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
! !!$OMP ATOMIC
! delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
! !!$OMP ATOMIC
! delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
!
! end if
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
!$OMP ATOMIC
delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
!$OMP ATOMIC
delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
end if
enddo
enddo
@ -792,6 +793,154 @@ END_PROVIDER
! print *, "old ", wall
END_PROVIDER
!
! BEGIN_PROVIDER [ double precision, delta_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
! &BEGIN_PROVIDER [ double precision, delta_ii_old, (N_det_ref,N_states) ]
! implicit none
!
! integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
! integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s
! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
! logical :: ok
! 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)
! double precision :: contrib, wall, iwall, searchance(N_det_ref)
! double precision, allocatable :: deltaMwen(:,:,:), deltaIImwen(:,:)
! 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), inac, virt
! integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
! logical, external :: is_in_wavefunction, isInCassd, detEq
!
! ! -459.6346665282306
! ! -459.6346665282306
!
! call wall_time(iwall)
! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
!
!
! delta_ii_old(:,:) = 0d0
! delta_ij_old(:,:,:) = 0d0
!
! searchance = 0d0
! do J = 1, N_det_ref
! nlink(J) = 0
! do blok=1,cepa0_shortcut(0)
! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
! if(degree <= 2) then
! nlink(J) += 1
! linked(nlink(J),J) = k
! blokMwen(nlink(J),J) = blok
! searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
! end if
! end do
! end do
! end do
!
!
!
! do I_s = 1, N_det_ref
! if(mod(I_s,1) == 0) then
! call wall_time(wall)
! wall = wall-iwall
! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
! end if
!
!
! do J_s = 1, I_s
!
!
! if(searchance(I_s) < searchance(J_s)) then
! i_I = I_s
! J = J_s
! else
! i_I = J_s
! J = I_s
! end if
!
! do kk = 1 , nlink(i_I)
! k = linked(kk,i_I)
! blok = blokMwen(kk,i_I)
!
!
! call get_excitation(psi_ref(1,1,i_I),det_cepa0(1,1,k),exc_Ik,degree,phase_Ik,N_int)
!
! call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
! if(.not. ok) cycle
!
!
!
!
! l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
! if(l == -1) cycle
! 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
! 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