mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
Merge branch 'thesis' of git://github.com/garniron/quantum_package
This commit is contained in:
commit
67b300b5dd
|
|
@ -41,7 +41,9 @@ subroutine run_dress_slave(thread,iproce,energy)
|
|||
! double precision, external :: omp_get_wtime
|
||||
double precision :: time, time0
|
||||
integer :: ntask_tbd, task_tbd(Nproc), i_gen_tbd(Nproc), subset_tbd(Nproc)
|
||||
|
||||
logical :: interesting
|
||||
|
||||
|
||||
allocate(delta_det(N_states, N_det, 0:pt2_N_teeth+1, 2))
|
||||
allocate(cp(N_states, N_det, dress_N_cp, 2))
|
||||
allocate(edI(N_det_generators), f(N_det_generators))
|
||||
|
|
@ -70,7 +72,7 @@ subroutine run_dress_slave(thread,iproce,energy)
|
|||
ending = dress_N_cp+1
|
||||
ntask_tbd = 0
|
||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||
!$OMP PRIVATE(breve_delta_m, task_id) &
|
||||
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
|
||||
!$OMP PRIVATE(tmp,fac,m,l,t,sum_f,n_tasks) &
|
||||
!$OMP PRIVATE(i,p,will_send, i_generator, subset, iproc) &
|
||||
!$OMP PRIVATE(zmq_to_qp_run_socket, zmq_socket_push, worker_id) &
|
||||
|
|
@ -157,9 +159,12 @@ subroutine run_dress_slave(thread,iproce,energy)
|
|||
!UPDATE i_generator
|
||||
|
||||
breve_delta_m(:,:,:) = 0d0
|
||||
call generator_start(i_generator, iproc)
|
||||
call generator_start(i_generator, iproc, interesting)
|
||||
|
||||
time0 = omp_get_wtime()
|
||||
call alpha_callback(breve_delta_m, i_generator, subset, pt2_F(i_generator), iproc)
|
||||
if(interesting) then
|
||||
call alpha_callback(breve_delta_m, i_generator, subset, pt2_F(i_generator), iproc)
|
||||
end if
|
||||
time = omp_get_wtime()
|
||||
t = dress_T(i_generator)
|
||||
|
||||
|
|
|
|||
45
plugins/mrcc/EZFIO.cfg
Normal file
45
plugins/mrcc/EZFIO.cfg
Normal file
|
|
@ -0,0 +1,45 @@
|
|||
[lambda_type]
|
||||
type: Positive_int
|
||||
doc: lambda type
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0
|
||||
|
||||
[energy]
|
||||
type: double precision
|
||||
doc: Calculated energy
|
||||
interface: ezfio
|
||||
|
||||
[energy_pt2]
|
||||
type: double precision
|
||||
doc: Calculated energy with PT2 contribution
|
||||
interface: ezfio
|
||||
|
||||
[perturbative_triples]
|
||||
type: logical
|
||||
doc: Compute perturbative contribution of the Triples
|
||||
interface: ezfio,provider,ocaml
|
||||
default: true
|
||||
|
||||
[energy]
|
||||
type: double precision
|
||||
doc: Calculated energy
|
||||
interface: ezfio
|
||||
|
||||
[thresh_dressed_ci]
|
||||
type: Threshold
|
||||
doc: Threshold on the convergence of the dressed CI energy
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-5
|
||||
|
||||
[n_it_max_dressed_ci]
|
||||
type: Strictly_positive_int
|
||||
doc: Maximum number of dressed CI iterations
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 30
|
||||
|
||||
[dress_relative_error]
|
||||
type: Normalized_float
|
||||
doc: Stop stochastic dressing when the relative error is smaller than PT2_relative_error
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.01
|
||||
|
||||
1
plugins/mrcc/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/mrcc/NEEDED_CHILDREN_MODULES
Normal file
|
|
@ -0,0 +1 @@
|
|||
dress_zmq DavidsonDressed Selectors_full Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
|
||||
16
plugins/mrcc/mrcc.irp.f
Normal file
16
plugins/mrcc/mrcc.irp.f
Normal file
|
|
@ -0,0 +1,16 @@
|
|||
program shifted_bk
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! TODO
|
||||
END_DOC
|
||||
!print *, "neu verzion"
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order
|
||||
|
||||
|
||||
call dress_zmq()
|
||||
end
|
||||
|
||||
444
plugins/mrcc/mrcc_routines.irp.f
Normal file
444
plugins/mrcc/mrcc_routines.irp.f
Normal file
|
|
@ -0,0 +1,444 @@
|
|||
use bitmasks
|
||||
|
||||
subroutine generator_start(i_gen, iproc, interesting)
|
||||
implicit none
|
||||
integer, intent(in) :: i_gen, iproc
|
||||
logical, intent(inout) :: interesting
|
||||
integer :: i
|
||||
logical, external :: deteq
|
||||
PROVIDE dij
|
||||
interesting = .true.
|
||||
do i=1,N_det_ref
|
||||
if(deteq(psi_det_generators(1,1,i_gen), psi_ref(1,1,i), N_int)) then
|
||||
interesting = .false.
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, dIa_hla_, (N_states,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, dIa_sla_, (N_states,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), sorted_mini, (N_int,2,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ integer, excs_ , (0:2,2,2,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_buf , (N_det, Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, phases_, (N_det, Nproc) ]
|
||||
BEGIN_DOC
|
||||
! temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
|
||||
END_DOC
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_ref_detsorted, (N_int,2,N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_ref_detsorted_idx, (N_det_ref) ]
|
||||
implicit none
|
||||
|
||||
psi_ref_detsorted = psi_ref(:,:,:N_det_ref)
|
||||
call sort_det(psi_ref_detsorted, psi_ref_detsorted_idx, N_det_ref, n_int)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine dress_with_alpha_buffer(Nstates, Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!delta_ij_loc(:,:,1) : dressing column for H
|
||||
!delta_ij_loc(:,:,2) : dressing column for S2
|
||||
!i_gen : generator index in psi_det_generators
|
||||
!minilist : indices of determinants connected to alpha ( in psi_det )
|
||||
!n_minilist : size of minilist
|
||||
!alpha : alpha determinant
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
|
||||
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
|
||||
integer,intent(in) :: minilist(n_minilist)
|
||||
integer(bit_kind) :: dettmp(Nint,2), tmp
|
||||
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
|
||||
double precision :: hij, sij
|
||||
double precision, external :: diag_H_mat_elem_fock
|
||||
double precision :: c_alpha(N_states)
|
||||
double precision :: hdress, sdress
|
||||
integer :: i, l_sd, j, k, i_I, s, ni
|
||||
logical :: ok
|
||||
double precision :: phase, phase2
|
||||
integer :: degree, exc(0:2,2,2)
|
||||
integer(8), save :: diamond = 0
|
||||
if(n_minilist == 1) return
|
||||
!check if not linked to reference
|
||||
do i=1,n_minilist
|
||||
if(idx_non_ref_rev(minilist(i)) == 0) then
|
||||
return
|
||||
end if
|
||||
end do
|
||||
|
||||
sorted_mini(:,:,:n_minilist,iproc) = det_minilist(:,:,:)
|
||||
call sort_det(sorted_mini(1,1,1,iproc), idx_buf(1,iproc), n_minilist, nint)
|
||||
|
||||
c_alpha = 0d0
|
||||
|
||||
do i=1,n_minilist
|
||||
!call get_excitation_degree(alpha, psi_ref(1,1,i_I), degree, nint)
|
||||
!if(degree > 4) cycle
|
||||
do s=1,2
|
||||
do ni=1,nint
|
||||
dettmp(ni,s) = alpha(ni,s)-sorted_mini(ni,s,i,iproc)
|
||||
end do
|
||||
end do
|
||||
i_I=1
|
||||
j=i+1
|
||||
|
||||
diamondloop : do while(i_I <= N_det_ref .and. j <= n_minilist)
|
||||
|
||||
do s=1,2
|
||||
do ni=nint,1,-1
|
||||
if(sorted_mini(ni,s,j,iproc) - psi_ref_detsorted(ni,s,i_I) > dettmp(ni,s)) then
|
||||
i_I += 1
|
||||
cycle diamondloop
|
||||
else if(sorted_mini(ni,s,j,iproc) - psi_ref_detsorted(ni,s,i_I) < dettmp(ni,s)) then
|
||||
j += 1
|
||||
cycle diamondloop
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
||||
!check potential diamond found
|
||||
|
||||
do s=1,2
|
||||
do ni=1,nint
|
||||
tmp = ieor(sorted_mini(ni,s,i,iproc), sorted_mini(ni,s,j,iproc))
|
||||
tmp = ieor(tmp, psi_ref_detsorted(ni,s,i_I))
|
||||
tmp = ieor(tmp, alpha(ni,s))
|
||||
if(tmp /= 0_8) then
|
||||
!print *, "fake diamond spotted"
|
||||
!i_I += 1
|
||||
j += 1
|
||||
cycle diamondloop
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
!diamond += 1
|
||||
!if(mod(diamond,100000) == 1) print *, "diam", diamond
|
||||
!diamond found
|
||||
if(det_minilist(1,1,idx_buf(j,iproc)) /= sorted_mini(1,1,j,iproc)) stop "STOOPE"
|
||||
call get_excitation(psi_ref_detsorted(1,1,i_I),det_minilist(1,1,idx_buf(j,iproc)),exc,degree,phase,Nint)
|
||||
call get_excitation(alpha,det_minilist(1,1,idx_buf(i,iproc)),exc,degree,phase2,Nint)
|
||||
|
||||
do s=1,Nstates
|
||||
c_alpha(s) += psi_ref_coef(psi_ref_detsorted_idx(i_I), s) * dij(psi_ref_detsorted_idx(i_I), idx_non_ref_rev(minilist(idx_buf(i,iproc))), s) &
|
||||
* dij(psi_ref_detsorted_idx(i_I), idx_non_ref_rev(minilist(idx_buf(j,iproc))), s) * phase * phase2
|
||||
end do
|
||||
!i_I += 1
|
||||
j += 1
|
||||
end do diamondloop
|
||||
end do
|
||||
|
||||
if(maxval(c_alpha) == 0d0 .and. minval(c_alpha) == 0d0) return
|
||||
|
||||
do i=1,n_minilist
|
||||
call i_h_j_s2(alpha,det_minilist(1,1,i),N_int,hij, sij)
|
||||
do s=1,Nstates
|
||||
hdress = c_alpha(s) * hij
|
||||
sdress = c_alpha(s) * sij
|
||||
delta_ij_loc(s, minilist(i), 1) += hdress
|
||||
delta_ij_loc(s, minilist(i), 2) += sdress
|
||||
end do
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine dress_with_alpha_buffer_neu(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!delta_ij_loc(:,:,1) : dressing column for H
|
||||
!delta_ij_loc(:,:,2) : dressing column for S2
|
||||
!i_gen : generator index in psi_det_generators
|
||||
!minilist : indices of determinants connected to alpha ( in psi_det )
|
||||
!n_minilist : size of minilist
|
||||
!alpha : alpha determinant
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
|
||||
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
|
||||
integer,intent(in) :: minilist(n_minilist)
|
||||
integer(bit_kind) :: dettmp(Nint,2)
|
||||
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
|
||||
double precision :: hij, sij
|
||||
double precision, external :: diag_H_mat_elem_fock
|
||||
double precision :: c_alpha(N_states)
|
||||
double precision :: hdress, sdress
|
||||
integer :: i, l_sd, j, k, i_I, s, ni
|
||||
logical :: ok
|
||||
double precision :: phase, phase2
|
||||
integer :: degree, exc(0:2,2,2)
|
||||
integer(8), save :: diamond = 0
|
||||
if(n_minilist == 1) return
|
||||
!check if not linked to reference
|
||||
do i=1,n_minilist
|
||||
if(idx_non_ref_rev(minilist(i)) == 0) then
|
||||
return
|
||||
end if
|
||||
end do
|
||||
|
||||
c_alpha = 0d0
|
||||
|
||||
do i_I=1,N_det_ref
|
||||
call get_excitation_degree(alpha, psi_ref(1,1,i_I), degree, nint)
|
||||
if(degree > 4) cycle
|
||||
|
||||
do i=1,n_minilist
|
||||
diamondloop : do j=i+1,n_minilist
|
||||
do s=1,2
|
||||
do ni=1,nint
|
||||
dettmp(ni,s) = ieor(det_minilist(ni,s,i), det_minilist(ni,s,j))
|
||||
dettmp(ni,s) = ieor(dettmp(ni,s), psi_ref(ni,s,i_I))
|
||||
dettmp(ni,s) = ieor(dettmp(ni,s), alpha(ni,s))
|
||||
if(dettmp(ni,s) /= 0_8) cycle diamondloop
|
||||
end do
|
||||
end do
|
||||
!diamond found
|
||||
diamond += 1
|
||||
if(mod(diamond,10000) == 1) print *, "diam", diamond
|
||||
|
||||
call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,j),exc,degree,phase,Nint)
|
||||
call get_excitation(alpha,det_minilist(1,1,i),exc,degree,phase2,Nint)
|
||||
|
||||
do s=1,Nstates
|
||||
c_alpha(s) += psi_ref_coef(i_I, s) * dij(i_I, idx_non_ref_rev(minilist(i)), s) &
|
||||
* dij(i_I, idx_non_ref_rev(minilist(j)), s) * phase * phase2
|
||||
end do
|
||||
end do diamondloop
|
||||
end do
|
||||
end do
|
||||
|
||||
if(maxval(c_alpha) == 0d0 .and. minval(c_alpha) == 0d0) return
|
||||
|
||||
do i=1,n_minilist
|
||||
call i_h_j_s2(alpha,det_minilist(1,1,i),N_int,hij, sij)
|
||||
do s=1,Nstates
|
||||
hdress = c_alpha(s) * hij
|
||||
sdress = c_alpha(s) * sij
|
||||
delta_ij_loc(s, minilist(i), 1) += hdress
|
||||
delta_ij_loc(s, minilist(i), 2) += sdress
|
||||
end do
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine dress_with_alpha_buffer_old(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!delta_ij_loc(:,:,1) : dressing column for H
|
||||
!delta_ij_loc(:,:,2) : dressing column for S2
|
||||
!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
|
||||
!n_minilist : size of minilist
|
||||
!alpha : alpha determinant
|
||||
END_DOC
|
||||
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
|
||||
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc, i_gen, Nstates, Ndet, Nint
|
||||
double precision, intent(inout) :: delta_ij_loc(Nstates,Ndet,2)
|
||||
|
||||
|
||||
integer :: i,j,k,l,m
|
||||
integer :: degree1, degree2, degree
|
||||
|
||||
double precision :: hIk, hla, hIl, sla, dIk(Nstates), dka(Nstates), dIa(Nstates), hka
|
||||
double precision :: phase, phase2
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: h1,h2,p1,p2,s1,s2
|
||||
integer(bit_kind) :: tmp_det(Nint,2), ctrl
|
||||
integer :: i_state, k_sd, l_sd, m_sd, ll_sd, i_I
|
||||
double precision :: Delta_E_inv(Nstates)
|
||||
double precision :: sdress, hdress
|
||||
logical :: ok, ok2
|
||||
integer :: canbediamond
|
||||
|
||||
PROVIDE mo_class dij N_int N_states elec_num n_act_orb
|
||||
|
||||
if(n_minilist == 1) return
|
||||
|
||||
do i=1,n_minilist
|
||||
if(idx_non_ref_rev(minilist(i)) == 0) return
|
||||
end do
|
||||
|
||||
if (perturbative_triples) then
|
||||
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
|
||||
endif
|
||||
|
||||
canbediamond = 0
|
||||
do l_sd=1,n_minilist
|
||||
call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,Nint)
|
||||
call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2)
|
||||
|
||||
ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
|
||||
(mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V')
|
||||
if(ok .and. degree1 == 2) then
|
||||
ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
|
||||
(mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V')
|
||||
end if
|
||||
|
||||
if(ok) then
|
||||
canbediamond += 1
|
||||
excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
|
||||
phases_(l_sd, iproc) = phase
|
||||
else
|
||||
phases_(l_sd, iproc) = 0d0
|
||||
end if
|
||||
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),Nint,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
|
||||
enddo
|
||||
if(canbediamond <= 1) return
|
||||
|
||||
do i_I=1,N_det_ref
|
||||
call get_excitation_degree(alpha,psi_ref(1,1,i_I),degree1,Nint)
|
||||
if (degree1 > 4) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
do i_state=1,Nstates
|
||||
dIa(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
do k_sd=1,n_minilist
|
||||
if(phases_(k_sd,iproc) == 0d0) cycle
|
||||
call get_excitation_degree(psi_ref(1,1,i_I),det_minilist(1,1,k_sd),degree,Nint)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
phase = phases_(k_sd, iproc)
|
||||
exc(:,:,:) = excs_(:,:,:,k_sd,iproc)
|
||||
degree2 = exc(0,1,1) + exc(0,1,2)
|
||||
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
|
||||
if((.not. ok) .and. (.not. perturbative_triples)) cycle
|
||||
|
||||
do i_state=1,Nstates
|
||||
dka(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
ok2 = .false.
|
||||
!do i_state=1,Nstates
|
||||
! !if(dka(i_state) == 0) cycle
|
||||
! dIk(i_state) = dij(i_I, idx_non_ref_rev(minilist(k_sd)), i_state)
|
||||
! if(dIk(i_state) /= 0d0) then
|
||||
! ok2 = .true.
|
||||
! endif
|
||||
!enddo
|
||||
!if(.not. ok2) cycle
|
||||
|
||||
if (ok) then
|
||||
phase2 = 0d0
|
||||
do l_sd=k_sd+1,n_minilist
|
||||
if(phases_(l_sd, iproc) == 0d0) cycle
|
||||
call get_excitation_degree(tmp_det,det_minilist(1,1,l_sd),degree,Nint)
|
||||
if (degree == 0) then
|
||||
do i_state=1,Nstates
|
||||
dIk(i_state) = dij(i_I, idx_non_ref_rev(minilist(k_sd)), i_state)
|
||||
if(dIk(i_state) /= 0d0) then
|
||||
if(phase2 == 0d0) call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,l_sd),exc,degree,phase2,Nint)
|
||||
dka(i_state) = dij(i_I, idx_non_ref_rev(minilist(l_sd)), i_state) * phase * phase2
|
||||
end if
|
||||
end do
|
||||
|
||||
exit
|
||||
|
||||
endif
|
||||
enddo
|
||||
else if (perturbative_triples) then
|
||||
hka = hij_cache_(k_sd,iproc)
|
||||
if (dabs(hka) > 1.d-12) then
|
||||
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
|
||||
|
||||
do i_state=1,Nstates
|
||||
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
||||
dka(i_state) = hka / Delta_E_inv(i_state)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
|
||||
|
||||
if (perturbative_triples.and. (degree2 == 1) ) then
|
||||
if(sum(popcnt(tmp_det(:,1))) /= elec_alpha_num) stop "STOP 1"
|
||||
if(sum(popcnt(tmp_det(:,2))) /= elec_beta_num) stop "STOP 2"
|
||||
if(sum(popcnt(tmp_det(:,1))) /= elec_alpha_num) stop "STOP 3"
|
||||
if(sum(popcnt(tmp_det(:,2))) /= elec_beta_num) stop "STOP 4"
|
||||
|
||||
|
||||
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
|
||||
hka = hij_cache_(k_sd,iproc) - hka
|
||||
if (dabs(hka) > 1.d-12) then
|
||||
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
|
||||
do i_state=1,Nstates
|
||||
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
||||
dka(i_state) = hka / Delta_E_inv(i_state)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
do i_state=1,Nstates
|
||||
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
ok2 = .false.
|
||||
do i_state=1,Nstates
|
||||
if(dIa(i_state) /= 0d0) ok2 = .true.
|
||||
enddo
|
||||
if(.not. ok2) cycle
|
||||
|
||||
do l_sd=1,n_minilist
|
||||
k_sd = minilist(l_sd)
|
||||
hla = hij_cache_(l_sd,iproc)
|
||||
sla = sij_cache_(l_sd,iproc)
|
||||
do i_state=1,Nstates
|
||||
hdress = dIa(i_state) * hla * psi_ref_coef(i_I,i_state)
|
||||
sdress = dIa(i_state) * sla * psi_ref_coef(i_I,i_state)
|
||||
!!!$OMP ATOMIC
|
||||
delta_ij_loc(i_state,k_sd,1) += hdress
|
||||
!!!$OMP ATOMIC
|
||||
delta_ij_loc(i_state,k_sd,2) += sdress
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
!! TESTS MINILIST
|
||||
subroutine test_minilist(minilist, n_minilist, alpha)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: n_minilist
|
||||
integer(bit_kind),intent(in) :: alpha(N_int, 2)
|
||||
integer, intent(in) :: minilist(n_minilist)
|
||||
integer :: a, i, deg
|
||||
integer :: refc(N_det), testc(N_det)
|
||||
|
||||
refc = 0
|
||||
testc = 0
|
||||
do i=1,N_det
|
||||
call get_excitation_degree(psi_det(1,1,i), alpha, deg, N_int)
|
||||
if(deg <= 2) refc(i) = refc(i) + 1
|
||||
end do
|
||||
do i=1,n_minilist
|
||||
call get_excitation_degree(psi_det(1,1,minilist(i)), alpha, deg, N_int)
|
||||
if(deg <= 2) then
|
||||
testc(minilist(i)) += 1
|
||||
else
|
||||
stop "NON LINKED IN MINILIST"
|
||||
end if
|
||||
end do
|
||||
|
||||
do i=1,N_det
|
||||
if(refc(i) /= testc(i)) then
|
||||
print *, "MINILIST FAIL ", sum(refc), sum(testc), n_minilist
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
170
plugins/mrcc/mrcc_slave.irp.f
Normal file
170
plugins/mrcc/mrcc_slave.irp.f
Normal file
|
|
@ -0,0 +1,170 @@
|
|||
program shifted_bk_slave
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Helper program to compute the dress in distributed mode.
|
||||
END_DOC
|
||||
|
||||
read_wf = .False.
|
||||
distributed_davidson = .False.
|
||||
SOFT_TOUCH read_wf distributed_davidson
|
||||
call provide_all
|
||||
call switch_qp_run_to_master
|
||||
call run_w
|
||||
end
|
||||
|
||||
subroutine provide_all
|
||||
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
|
||||
PROVIDE dress_e0_denominator mo_tot_num N_int ci_energy mpi_master zmq_state zmq_context
|
||||
PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight
|
||||
PROVIDE N_det_selectors dress_stoch_istate N_det
|
||||
end
|
||||
|
||||
subroutine run_w
|
||||
use f77_zmq
|
||||
|
||||
implicit none
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
IRP_ENDIF
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
double precision :: energy(N_states)
|
||||
character*(64) :: states(3)
|
||||
character*(64) :: old_state
|
||||
integer :: rc, i, ierr
|
||||
double precision :: t0, t1
|
||||
|
||||
integer, external :: zmq_get_dvector, zmq_get_N_det_generators
|
||||
integer, external :: zmq_get_ivector
|
||||
integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_int
|
||||
integer, external :: zmq_get_N_states_diag
|
||||
|
||||
zmq_context = f77_zmq_ctx_new ()
|
||||
states(1) = 'selection'
|
||||
states(2) = 'davidson'
|
||||
states(3) = 'dress'
|
||||
old_state = 'Waiting'
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight mpi_master
|
||||
PROVIDE zmq_state N_det_selectors dress_stoch_istate N_det dress_e0_denominator
|
||||
PROVIDE N_det_generators N_states N_states_diag
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
do
|
||||
|
||||
if (mpi_master) then
|
||||
call wait_for_states(states,zmq_state,size(states))
|
||||
if (zmq_state(1:64) == old_state(1:64)) then
|
||||
call sleep(1)
|
||||
cycle
|
||||
else
|
||||
old_state(1:64) = zmq_state(1:64)
|
||||
endif
|
||||
print *, trim(zmq_state)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in broadcast of zmq_state'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(zmq_state(1:7) == 'Stopped') then
|
||||
exit
|
||||
endif
|
||||
|
||||
|
||||
if (zmq_state(1:8) == 'davidson') then
|
||||
|
||||
! Davidson
|
||||
! --------
|
||||
|
||||
call wall_time(t0)
|
||||
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
||||
if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
|
||||
|
||||
call wall_time(t1)
|
||||
if (mpi_master) then
|
||||
call write_double(6,(t1-t0),'Broadcast time')
|
||||
endif
|
||||
|
||||
call omp_set_nested(.True.)
|
||||
call davidson_slave_tcp(0)
|
||||
call omp_set_nested(.False.)
|
||||
print *, 'Davidson done'
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in barrier'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
print *, 'All Davidson done'
|
||||
|
||||
else if (zmq_state(1:5) == 'dress') then
|
||||
|
||||
! Dress
|
||||
! ---
|
||||
|
||||
call wall_time(t0)
|
||||
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
||||
|
||||
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
|
||||
|
||||
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
|
||||
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
|
||||
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
|
||||
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
|
||||
|
||||
if (zmq_get_int(zmq_to_qp_run_socket,1,'dress_stoch_istate',dress_stoch_istate) == -1) cycle
|
||||
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
|
||||
|
||||
psi_energy(1:N_states) = energy(1:N_states)
|
||||
TOUCH psi_energy state_average_weight dress_stoch_istate threshold_selectors threshold_generators
|
||||
if (mpi_master) then
|
||||
print *, 'N_det', N_det
|
||||
print *, 'N_det_generators', N_det_generators
|
||||
print *, 'N_det_selectors', N_det_selectors
|
||||
print *, 'psi_energy', psi_energy
|
||||
print *, 'dress_stoch_istate', dress_stoch_istate
|
||||
print *, 'state_average_weight', state_average_weight
|
||||
endif
|
||||
|
||||
call wall_time(t1)
|
||||
call write_double(6,(t1-t0),'Broadcast time')
|
||||
|
||||
call dress_slave_tcp(0, energy)
|
||||
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in barrier'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
print *, 'All dress done'
|
||||
|
||||
endif
|
||||
|
||||
end do
|
||||
IRP_IF MPI
|
||||
call MPI_finalize(ierr)
|
||||
IRP_ENDIF
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -10,11 +10,12 @@
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine generator_start(i_gen, iproc)
|
||||
subroutine generator_start(i_gen, iproc, interesting)
|
||||
implicit none
|
||||
integer, intent(in) :: i_gen, iproc
|
||||
logical, intent(inout) :: interesting
|
||||
integer :: i
|
||||
|
||||
interesting = .true.
|
||||
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
|
||||
end subroutine
|
||||
|
||||
|
|
|
|||
|
|
@ -627,6 +627,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
|||
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||
|
||||
|
||||
hij = 0.d0
|
||||
!DIR$ FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user