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Merge branch 'master' of github.com:scemama/quantum_package

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This commit is contained in:
Anthony Scemama 2018-10-04 13:49:40 +02:00
commit 62f60d049b
3 changed files with 11 additions and 11 deletions
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6
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -21,8 +21,10 @@ program fci_zmq
threshold_davidson = threshold_davidson_in * 100.d0 threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson SOFT_TOUCH threshold_davidson
call diagonalize_CI if (N_det < N_states) then
call save_wavefunction call diagonalize_CI
call save_wavefunction
endif
call ezfio_has_hartree_fock_energy(has) call ezfio_has_hartree_fock_energy(has)
if (has) then if (has) then

7
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -17,14 +17,9 @@ END_PROVIDER
e = elec_num - n_core_orb * 2 e = elec_num - n_core_orb * 2
pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10) pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10)
do i=1,N_det_generators do i=1,N_det_generators
if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.01d0) then pt2_F(i) = 1 + dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states))))
pt2_F(i) = pt2_n_tasks_max
else
pt2_F(i) = 1
endif
enddo enddo
if(N_det_generators < 128) then if(N_det_generators < 128) then
pt2_minDetInFirstTeeth = 1 pt2_minDetInFirstTeeth = 1
pt2_N_teeth = 1 pt2_N_teeth = 1

9
src/Davidson/davidson_parallel.irp.f
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@ -129,8 +129,11 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
endif endif
if(task_id == 0) exit if(task_id == 0) exit
read (msg,*) imin, imax, ishift, istep read (msg,*) imin, imax, ishift, istep
v_t = 0.d0 integer :: k
s_t = 0.d0 do k=imin,imax
v_t(:,k) = 0.d0
s_t(:,k) = 0.d0
enddo
call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,N_det,imin,imax,ishift,istep) call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,N_det,imin,imax,ishift,istep)
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
print *, irp_here, 'Unable to send task_done' print *, irp_here, 'Unable to send task_done'
@ -362,7 +365,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
ishift=0 ishift=0
imin=1 imin=1
N_det_inv = 1.d0/dble(N_det) N_det_inv = 1.d0/dble(N_det)
max_workload = 50000.d0 max_workload = 10000.d0
do imax=1,N_det do imax=1,N_det
w = w + 1.d0 w = w + 1.d0
if (w > max_workload) then if (w > max_workload) then