LCPQ/quantum_package
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Minor changes

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This commit is contained in:
Anthony Scemama 2018-09-19 09:25:32 +02:00
parent f3e22a81f7
commit 52b5283fe6
3 changed files with 6 additions and 5 deletions
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3
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -16,6 +16,7 @@ END_PROVIDER
integer :: e integer :: e
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)
pt2_n_tasks_max = 1
do i=1,N_det_generators do i=1,N_det_generators
if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.001d0) then if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.001d0) then
pt2_F(i) = pt2_n_tasks_max pt2_F(i) = pt2_n_tasks_max
@ -178,7 +179,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error)
do j=1,pt2_F(pt2_J(i)) do j=1,pt2_F(pt2_J(i))
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i) write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
ipos += 20 ipos += 20
if (ipos > len(task)-20) then if (ipos > 100000-20) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server' stop 'Unable to add task to task server'
endif endif

4
plugins/Full_CI_ZMQ/zmq_selection.irp.f
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@ -52,7 +52,7 @@ subroutine ZMQ_selection(N_in, pt2)
endif endif
integer, external :: add_task_to_taskserver integer, external :: add_task_to_taskserver
character(len=64000) :: task character(len=100000) :: task
integer :: j,k,ipos integer :: j,k,ipos
ipos=1 ipos=1
task = ' ' task = ' '
@ -61,7 +61,7 @@ subroutine ZMQ_selection(N_in, pt2)
do j=1,pt2_F(pt2_J(i)) do j=1,pt2_F(pt2_J(i))
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N
ipos += 30 ipos += 30
if (ipos > 63970) then if (ipos > 100000-30) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server' stop 'Unable to add task to task server'
endif endif

2
src/Determinants/density_matrix.irp.f
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@ -398,7 +398,7 @@ BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
do i=1,N_states do i=1,N_states
c0_weight(i) = 1.d-31 c0_weight(i) = 1.d-31
c = maxval(psi_coef(:,i) * psi_coef(:,i)) c = maxval(psi_coef(:,i) * psi_coef(:,i))
c0_weight(i) = 1.d0/c c0_weight(i) = 1.d0/(c+1.d-20)
c0_weight(i) = min(c0_weight(i), 100.d0) c0_weight(i) = min(c0_weight(i), 100.d0)
enddo enddo
if (mpi_master) then if (mpi_master) then