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bug with fci_zmq with N_states > 1

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This commit is contained in:
Yann Garniron 2016-10-04 11:30:49 +02:00
parent ebc1707235
commit b49085733a
3 changed files with 3 additions and 5 deletions
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2
plugins/Full_CI_ZMQ/selection_double.irp.f
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@ -114,13 +114,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(mat(1, p1, p2) == 0d0) cycle if(mat(1, p1, p2) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
val = mat(1, p1, p2)
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
max_e_pert = 0d0 max_e_pert = 0d0
do istate=1,N_states do istate=1,N_states
delta_E = E0(istate) - Hii delta_E = E0(istate) - Hii
val = mat(istate, p1, p2)
if (delta_E < 0.d0) then if (delta_E < 0.d0) then
e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E) e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
else else

3
plugins/Full_CI_ZMQ/selection_single.irp.f
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@ -83,12 +83,13 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
if(bannedOrb(p1)) cycle if(bannedOrb(p1)) cycle
if(vect(1, p1) == 0d0) cycle if(vect(1, p1) == 0d0) cycle
call apply_particle(mask, sp, p1, det, ok, N_int) call apply_particle(mask, sp, p1, det, ok, N_int)
val = vect(1, p1)
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
max_e_pert = 0d0 max_e_pert = 0d0
do istate=1,N_states do istate=1,N_states
val = vect(istate, p1)
delta_E = E0(istate) - Hii delta_E = E0(istate) - Hii
if (delta_E < 0.d0) then if (delta_E < 0.d0) then
e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E) e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)

3
src/Davidson/davidson_parallel.irp.f
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@ -444,9 +444,6 @@ subroutine davidson_miniserver_get()
integer(ZMQ_PTR) requester integer(ZMQ_PTR) requester
character*(64) address character*(64) address
character*(20) buffer character*(20) buffer
! integer(8), intent(inout) :: det(N_int,2,*)
! double precision, intent(inout) :: u_0(*)
! integer,intent(out) :: nd
integer rc integer rc
address = trim(qp_run_address)//':11223' address = trim(qp_run_address)//':11223'