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corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk (#68)

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* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk

* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq

* removed dress_zmq dependency to MRCC_Utils
This commit is contained in:
Anthony Scemama 2018-03-20 13:11:53 +01:00 committed by GitHub
parent b3bade7c9f
commit 437df9439d
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GPG Key ID: 4AEE18F83AFDEB23
12 changed files with 78 additions and 53 deletions
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1
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -19,6 +19,7 @@ subroutine run
double precision :: E_CI_before, relative_error, absolute_error, eqt
allocate (pt2(N_states))
call diagonalize_CI()
pt2 = 0.d0
E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion

2
plugins/Full_CI_ZMQ/run_pt2_slave.irp.f
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@ -41,7 +41,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
buf%N = 0
n_tasks = 0
call create_selection_buffer(1, 2, buf)
call create_selection_buffer(0, 0, buf)
done = .False.
do while (.not.done)

7
plugins/Full_CI_ZMQ/selection.irp.f
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@ -253,6 +253,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
deallocate(lbanned)
end
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
use bitmasks
use selection_types
@ -598,7 +599,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
logical, external :: detEq
if(sp == 3) then
s1 = 1
s2 = 2
@ -616,15 +616,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
do p2=ib,mo_tot_num
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
min_e_pert = 0d0
! double precision :: hij
! call i_h_j(psi_det_generators(1,1,i_generator), det, N_int, hij)
do istate=1,N_states
delta_E = E0(istate) - Hii
val = mat(istate, p1, p2) + mat(istate, p1, p2)
@ -635,7 +633,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
e_pert = 0.5d0 * (tmp - delta_E)
pt2(istate) = pt2(istate) + e_pert
min_e_pert = min(e_pert,min_e_pert)
! ci(istate) = e_pert / hij
end do
if(min_e_pert <= buf%mini) then

4
plugins/Full_CI_ZMQ/selection_buffer.irp.f
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@ -39,7 +39,7 @@ subroutine add_to_selection_buffer(b, det, val)
double precision, intent(in) :: val
integer :: i
if(val <= b%mini) then
if(b%N > 0 .and. val <= b%mini) then
b%cur += 1
b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
b%val(b%cur) = val
@ -119,7 +119,7 @@ subroutine sort_selection_buffer(b)
integer(bit_kind), pointer :: detmp(:,:,:)
integer :: i, nmwen
logical, external :: detEq
if (b%cur == 0) return
if (b%N == 0 .or. b%cur == 0) return
nmwen = min(b%N, b%cur)
allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))

17
plugins/dress_zmq/EZFIO.cfg Normal file
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@ -0,0 +1,17 @@
[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: 10

25
plugins/dress_zmq/alpha_factory.irp.f
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@ -75,26 +75,19 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
monoAdo = .true.
monoBdo = .true.
do k=1,N_int
!hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index))
!hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index))
!particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index))
!particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index))
hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index))
hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index))
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index))
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index))
!hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
!hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
!particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
!particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
enddo
!if(i_generator == 34) then
! call debug_det(psi_det_generators(1,1,34), N_int)
! call debug_det(generators_bitmask(1,1,s_part,bitmask_index), N_int)
! call debug_det(particle, N_int)
! print *, "dddddddddddd"
! stop
!end if
integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2)

2
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -286,7 +286,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
call wall_time(time)
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 5) .or. total_computed == N_det_generators) then
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
! Termination
print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
if (zmq_abort(zmq_to_qp_run_socket) == -1) then

2
plugins/dress_zmq/dress_zmq_routines.irp.f
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@ -5,7 +5,7 @@ subroutine dress_zmq()
read_wf = .True.
SOFT_TOUCH read_wf
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states

2
plugins/dress_zmq/dressing.irp.f
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@ -86,7 +86,7 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
! else
! errr = 1d-4
! end if
relative_error = 1.d-3
relative_error = 1.d-4
call write_double(6,relative_error,"Convergence of the stochastic algorithm")
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))

2
plugins/shiftedbk/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
dress_zmq DavidsonDressed MRCC_Utils
dress_zmq DavidsonDressed

53
plugins/shiftedbk/shifted_bk.irp.f
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@ -1,17 +1,23 @@
program mrcc_sto
program shifted_bk
implicit none
BEGIN_DOC
! TODO
END_DOC
call diagonalize_CI()
call dress_zmq()
end
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
&BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ]
&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
implicit none
current_generator_(:) = 0
a_h_i = 0d0
a_s2_i = 0d0
END_PROVIDER
@ -31,40 +37,48 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision :: hii, hij, sij, delta_e
double precision :: haa, hij, sij
double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd
double precision, save :: tot = 0d0
double precision :: de(N_states), val, tmp
double precision :: hdress, sdress
double precision :: de, a_h_psi(Nstates), c_alpha
a_h_psi = 0d0
if(current_generator_(iproc) /= i_gen) then
current_generator_(iproc) = i_gen
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end if
hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do i=1,N_states
de(i) = (E0_denominator(i) - hii)
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
a_h_i(l_sd, iproc) = hij
a_s2_i(l_sd, iproc) = sij
do i=1,Nstates
a_h_psi(i) += hij * psi_coef(minilist(l_sd), i)
end do
end do
do i=1,N_states
val = 0D0
do i=1,Nstates
de = E0_denominator(i) - haa
if(DABS(de) < 1D-5) cycle
c_alpha = a_h_psi(i) / de
do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
val += hij
hdress = c_alpha * a_h_i(l_sd, iproc)
sdress = c_alpha * a_s2_i(l_sd, iproc)
delta_ij_loc(i, minilist(l_sd), 1) += hdress
delta_ij_loc(i, minilist(l_sd), 2) += sdress
end do
val = 2d0 * val
tmp = dsqrt(de(i)**2 + val**2)
if(de(i) < 0d0) tmp = -tmp
delta_ij_loc(i, minilist(l_sd), 1) += 0.5d0 * (tmp - de(i)) ! * psi_coef(minilist(l_sd), i)
end do
end subroutine
BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
implicit none
BEGIN_DOC
@ -73,6 +87,7 @@ BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
initialize_E0_denominator = .True.
END_PROVIDER
BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
implicit none
BEGIN_DOC
@ -88,3 +103,5 @@ BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
E0_denominator = -huge(1.d0)
endif
END_PROVIDER