mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
Fixed MRCC
This commit is contained in:
parent
df5fee1647
commit
256048d24f
@ -1,2 +1,2 @@
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Bitmask dress_zmq DavidsonDressed
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Bitmask dress_zmq DavidsonDressed Generators_full Selectors_full
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@ -341,12 +341,12 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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eqt = sqrt(1d0 / (Nabove(tooth)-1.d0) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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else
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else
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eqt = 0.d0
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eqt = 0.d0
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endif
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endif
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call wall_time(time)
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call wall_time(time)
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if ( ((dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error)) .and. Nabove(tooth) >= 10) then
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if ( ((dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error)) .and. Nabove(tooth) >= 10.d0) then
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! Termination
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! Termination
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pt2(pt2_stoch_istate) = avg
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pt2(pt2_stoch_istate) = avg
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error(pt2_stoch_istate) = eqt
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error(pt2_stoch_istate) = eqt
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@ -358,7 +358,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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endif
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endif
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endif
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endif
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else
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else
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if (Nabove(tooth) > Nabove_old) then
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if ( (Nabove(tooth) > 2.d0) .and. (Nabove(tooth) > Nabove_old) ) then
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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Nabove_old = Nabove(tooth)
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Nabove_old = Nabove(tooth)
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endif
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endif
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@ -379,15 +379,6 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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end if
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end if
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!=======
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!
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! E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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! prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
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! prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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! E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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! pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
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!
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!>>>>>>> master
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call sort_selection_buffer(b)
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call sort_selection_buffer(b)
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end subroutine
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end subroutine
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@ -1 +0,0 @@
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Full_CI_ZMQ GPI2
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@ -1,15 +0,0 @@
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================
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Full_CI_ZMQ_GPI2
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================
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GPI2 Slave for Full_CI with ZMQ. There should be one instance of the slave
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per compute node.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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@ -1,105 +0,0 @@
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program selection_slave
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implicit none
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BEGIN_DOC
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! Helper program to compute the PT2 in distributed mode.
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END_DOC
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read_wf = .False.
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distributed_davidson = .False.
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SOFT_TOUCH read_wf distributed_davidson
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call provide_everything
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call switch_qp_run_to_master
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call run_wf
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end
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subroutine provide_everything
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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
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PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count GASPI_is_Initialized
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end
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subroutine run_wf
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision :: energy(N_states)
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character*(64) :: states(4)
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integer :: rc, i, ierr
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'selection'
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states(2) = 'davidson'
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states(3) = 'pt2'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_states(states,zmq_state,3)
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if(trim(zmq_state) == 'Stopped') then
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exit
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else if (trim(zmq_state) == 'selection') then
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! Selection
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! ---------
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print *, 'Selection'
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if (is_gaspi_master) then
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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endif
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call broadcast_wf(energy)
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_selection_slave(0,i,energy)
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!$OMP END PARALLEL
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print *, 'Selection done'
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else if (trim(zmq_state) == 'davidson') then
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! Davidson
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! --------
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print *, 'Davidson'
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if (is_gaspi_master) then
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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endif
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call broadcast_wf(energy)
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call omp_set_nested(.True.)
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call davidson_slave_tcp(0)
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call omp_set_nested(.False.)
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print *, 'Davidson done'
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else if (trim(zmq_state) == 'pt2') then
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! PT2
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! ---
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print *, 'PT2'
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if (is_gaspi_master) then
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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endif
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call broadcast_wf(energy)
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logical :: lstop
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lstop = .False.
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,energy,lstop)
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!$OMP END PARALLEL
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print *, 'PT2 done'
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endif
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end do
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end
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@ -1,254 +0,0 @@
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subroutine broadcast_wf(energy)
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implicit none
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BEGIN_DOC
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! Segment corresponding to the wave function. This is segment 0.
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END_DOC
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use bitmasks
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use GASPI
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use ISO_C_BINDING
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double precision, intent(inout) :: energy(N_states)
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integer(gaspi_return_t) :: res
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if (is_gaspi_master) then
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call broadcast_wf_put(energy)
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else
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call broadcast_wf_get(energy)
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endif
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res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_barrier failed"
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stop -1
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end if
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integer(gaspi_segment_id_t) :: seg_id
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do seg_id=0,3
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res = gaspi_segment_delete(seg_id)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_segment_delete failed", seg_id
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stop -1
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end if
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end do
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end
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subroutine broadcast_wf_put(energy)
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implicit none
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BEGIN_DOC
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! Initiates the broadcast of the wave function
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END_DOC
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use bitmasks
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use GASPI
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use ISO_C_BINDING
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double precision, intent(in) :: energy(N_states)
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integer(gaspi_segment_id_t) :: seg_id
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integer(gaspi_alloc_t) :: seg_alloc_policy
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integer(gaspi_size_t) :: seg_size(0:3)
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type(c_ptr) :: seg_ptr(0:3)
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integer, pointer :: params_int(:) ! Segment 0
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double precision, pointer :: psi_coef_tmp(:,:) ! Segment 1
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integer(bit_kind), pointer :: psi_det_tmp(:,:,:) ! Segment 2
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double precision, pointer :: params_double(:) ! Segment 3
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integer(gaspi_return_t) :: res
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seg_alloc_policy = GASPI_MEM_UNINITIALIZED
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seg_size(0) = 4 * 5
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seg_id=0
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res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL, &
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GASPI_BLOCK, seg_alloc_policy)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_create_segment failed", gaspi_rank, seg_id
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stop -1
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end if
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res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_segment_ptr failed", gaspi_rank
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stop -1
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end if
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call c_f_pointer(seg_ptr(0), params_int, shape=(/ 5 /))
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params_int(1) = N_states
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params_int(2) = N_det
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params_int(3) = psi_det_size
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res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_barrier failed", gaspi_rank
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stop -1
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end if
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seg_size(1) = 8 * psi_det_size * N_states
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seg_size(2) = bit_kind * psi_det_size * 2 * N_int
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seg_size(3) = 8 * N_states
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do seg_id=1, 3
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res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL, &
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GASPI_BLOCK, seg_alloc_policy)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_create_segment failed", gaspi_rank, seg_id
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stop -1
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end if
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res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_segment_ptr failed", gaspi_rank
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stop -1
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end if
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end do
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call c_f_pointer(seg_ptr(1), psi_coef_tmp, shape=shape(psi_coef))
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call c_f_pointer(seg_ptr(2), psi_det_tmp, shape=shape(psi_det))
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call c_f_pointer(seg_ptr(3), params_double, shape=(/ N_states /))
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psi_coef_tmp = psi_coef
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psi_det_tmp = psi_det
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params_double = energy
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res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_barrier failed", gaspi_rank
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stop -1
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end if
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end
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subroutine broadcast_wf_get(energy)
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implicit none
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BEGIN_DOC
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! Gets the broadcasted wave function
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END_DOC
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use bitmasks
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use GASPI
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use ISO_C_BINDING
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double precision, intent(out) :: energy(N_states)
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integer(gaspi_segment_id_t) :: seg_id
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integer(gaspi_alloc_t) :: seg_alloc_policy
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integer(gaspi_size_t) :: seg_size(0:3)
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type(c_ptr) :: seg_ptr(0:3)
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integer, pointer :: params_int(:) ! Segment 0
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double precision, pointer :: psi_coef_tmp(:,:) ! Segment 1
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integer(bit_kind), pointer :: psi_det_tmp(:,:,:) ! Segment 2
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double precision, pointer :: params_double(:) ! Segment 3
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integer(gaspi_return_t) :: res
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seg_alloc_policy = GASPI_MEM_UNINITIALIZED
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seg_size(0) = 4 * 5
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seg_id=0
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res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL,&
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GASPI_BLOCK, seg_alloc_policy)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_create_segment failed"
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stop -1
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end if
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res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_segment_ptr failed"
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stop -1
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end if
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res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_barrier failed"
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stop -1
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end if
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integer(gaspi_offset_t) :: localOff, remoteOff
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integer(gaspi_rank_t) :: remoteRank
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integer(gaspi_queue_id_t) :: queue
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localOff = 0
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remoteRank = 0
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queue = 0
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res = gaspi_read(seg_id, localOff, remoteRank, &
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seg_id, remoteOff, seg_size(seg_id), queue, GASPI_BLOCK)
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if(res .ne. GASPI_SUCCESS) then
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write(*,*) "gaspi_read failed"
|
|
||||||
stop -1
|
|
||||||
end if
|
|
||||||
|
|
||||||
res = gaspi_wait(queue, GASPI_BLOCK)
|
|
||||||
if(res .ne. GASPI_SUCCESS) then
|
|
||||||
write(*,*) "gaspi_wait failed"
|
|
||||||
stop -1
|
|
||||||
end if
|
|
||||||
|
|
||||||
call c_f_pointer(seg_ptr(0), params_int, shape=shape( (/ 5 /) ))
|
|
||||||
|
|
||||||
N_states = params_int(1)
|
|
||||||
N_det = params_int(2)
|
|
||||||
psi_det_size = params_int(3)
|
|
||||||
TOUCH N_states N_det psi_det_size
|
|
||||||
|
|
||||||
seg_size(1) = 8 * psi_det_size * N_states
|
|
||||||
seg_size(2) = bit_kind * psi_det_size * 2 * N_int
|
|
||||||
seg_size(3) = 8 * N_states
|
|
||||||
|
|
||||||
do seg_id=1, 3
|
|
||||||
res = gaspi_segment_create(seg_id, seg_size(seg_id), GASPI_GROUP_ALL, &
|
|
||||||
GASPI_BLOCK, seg_alloc_policy)
|
|
||||||
if(res .ne. GASPI_SUCCESS) then
|
|
||||||
write(*,*) "gaspi_create_segment failed"
|
|
||||||
stop -1
|
|
||||||
end if
|
|
||||||
|
|
||||||
res = gaspi_segment_ptr(seg_id, seg_ptr(seg_id))
|
|
||||||
if(res .ne. GASPI_SUCCESS) then
|
|
||||||
write(*,*) "gaspi_segment_ptr failed"
|
|
||||||
stop -1
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
res = gaspi_barrier(GASPI_GROUP_ALL, GASPI_BLOCK)
|
|
||||||
if(res .ne. GASPI_SUCCESS) then
|
|
||||||
write(*,*) "gaspi_barrier failed"
|
|
||||||
stop -1
|
|
||||||
end if
|
|
||||||
|
|
||||||
do seg_id=1, 3
|
|
||||||
res = gaspi_read(seg_id, localOff, remoteRank, &
|
|
||||||
seg_id, remoteOff, seg_size(seg_id), queue, GASPI_BLOCK)
|
|
||||||
if(res .ne. GASPI_SUCCESS) then
|
|
||||||
write(*,*) "gaspi_read failed"
|
|
||||||
stop -1
|
|
||||||
end if
|
|
||||||
res = gaspi_wait(queue, GASPI_BLOCK)
|
|
||||||
if(res .ne. GASPI_SUCCESS) then
|
|
||||||
write(*,*) "gaspi_wait failed"
|
|
||||||
stop -1
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
call c_f_pointer(seg_ptr(1), psi_coef_tmp, shape=shape(psi_coef))
|
|
||||||
call c_f_pointer(seg_ptr(2), psi_det_tmp, shape=shape(psi_det))
|
|
||||||
call c_f_pointer(seg_ptr(3), params_double, shape=shape(energy))
|
|
||||||
|
|
||||||
psi_coef = psi_coef_tmp
|
|
||||||
psi_det = psi_det_tmp
|
|
||||||
energy = params_double
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -16,23 +16,23 @@
|
|||||||
integer :: i,j,m
|
integer :: i,j,m
|
||||||
integer :: i_state
|
integer :: i_state
|
||||||
double precision :: accu(N_states)
|
double precision :: accu(N_states)
|
||||||
double precision, allocatable :: delta_ij_tmp(:,:,:)
|
double precision, allocatable :: delta_ij_local(:,:,:)
|
||||||
|
|
||||||
|
|
||||||
delta_ij_mrpt = 0.d0
|
delta_ij_mrpt = 0.d0
|
||||||
|
|
||||||
allocate (delta_ij_tmp(N_det,N_det,N_states))
|
allocate (delta_ij_local(N_det,N_det,N_states))
|
||||||
|
|
||||||
|
|
||||||
! 1h
|
! 1h
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call H_apply_mrpt_1h(delta_ij_tmp,N_det)
|
call H_apply_mrpt_1h(delta_ij_local,N_det)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_1h(i_state) = accu(i_state)
|
second_order_pt_new_1h(i_state) = accu(i_state)
|
||||||
@ -40,14 +40,14 @@
|
|||||||
print*, '1h = ',accu
|
print*, '1h = ',accu
|
||||||
|
|
||||||
! 1p
|
! 1p
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call H_apply_mrpt_1p(delta_ij_tmp,N_det)
|
call H_apply_mrpt_1p(delta_ij_local,N_det)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_1p(i_state) = accu(i_state)
|
second_order_pt_new_1p(i_state) = accu(i_state)
|
||||||
@ -55,15 +55,15 @@
|
|||||||
print*, '1p = ',accu
|
print*, '1p = ',accu
|
||||||
|
|
||||||
! 1h1p
|
! 1h1p
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call H_apply_mrpt_1h1p(delta_ij_tmp,N_det)
|
call H_apply_mrpt_1h1p(delta_ij_local,N_det)
|
||||||
double precision :: e_corr_from_1h1p_singles(N_states)
|
double precision :: e_corr_from_1h1p_singles(N_states)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_1h1p(i_state) = accu(i_state)
|
second_order_pt_new_1h1p(i_state) = accu(i_state)
|
||||||
@ -72,14 +72,14 @@
|
|||||||
|
|
||||||
! 1h1p third order
|
! 1h1p third order
|
||||||
if(do_third_order_1h1p)then
|
if(do_third_order_1h1p)then
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
|
call give_1h1p_sec_order_singles_contrib(delta_ij_local)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_1h1p(i_state) = accu(i_state)
|
second_order_pt_new_1h1p(i_state) = accu(i_state)
|
||||||
@ -88,14 +88,14 @@
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
! 2h
|
! 2h
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call H_apply_mrpt_2h(delta_ij_tmp,N_det)
|
call H_apply_mrpt_2h(delta_ij_local,N_det)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_2h(i_state) = accu(i_state)
|
second_order_pt_new_2h(i_state) = accu(i_state)
|
||||||
@ -103,14 +103,14 @@
|
|||||||
print*, '2h = ',accu
|
print*, '2h = ',accu
|
||||||
|
|
||||||
! 2p
|
! 2p
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call H_apply_mrpt_2p(delta_ij_tmp,N_det)
|
call H_apply_mrpt_2p(delta_ij_local,N_det)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_2p(i_state) = accu(i_state)
|
second_order_pt_new_2p(i_state) = accu(i_state)
|
||||||
@ -118,15 +118,15 @@
|
|||||||
print*, '2p = ',accu
|
print*, '2p = ',accu
|
||||||
|
|
||||||
! 1h2p
|
! 1h2p
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call give_1h2p_contrib(delta_ij_tmp)
|
call give_1h2p_contrib(delta_ij_local)
|
||||||
call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
|
call H_apply_mrpt_1h2p(delta_ij_local,N_det)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_1h2p(i_state) = accu(i_state)
|
second_order_pt_new_1h2p(i_state) = accu(i_state)
|
||||||
@ -134,15 +134,15 @@
|
|||||||
print*, '1h2p = ',accu
|
print*, '1h2p = ',accu
|
||||||
|
|
||||||
! 2h1p
|
! 2h1p
|
||||||
delta_ij_tmp = 0.d0
|
delta_ij_local = 0.d0
|
||||||
call give_2h1p_contrib(delta_ij_tmp)
|
call give_2h1p_contrib(delta_ij_local)
|
||||||
call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
|
call H_apply_mrpt_2h1p(delta_ij_local,N_det)
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
second_order_pt_new_2h1p(i_state) = accu(i_state)
|
second_order_pt_new_2h1p(i_state) = accu(i_state)
|
||||||
@ -150,14 +150,14 @@
|
|||||||
print*, '2h1p = ',accu
|
print*, '2h1p = ',accu
|
||||||
|
|
||||||
! 2h2p
|
! 2h2p
|
||||||
!delta_ij_tmp = 0.d0
|
!delta_ij_local = 0.d0
|
||||||
!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
|
!call H_apply_mrpt_2h2p(delta_ij_local,N_det)
|
||||||
!accu = 0.d0
|
!accu = 0.d0
|
||||||
!do i_state = 1, N_states
|
!do i_state = 1, N_states
|
||||||
!do i = 1, N_det
|
!do i = 1, N_det
|
||||||
! do j = 1, N_det
|
! do j = 1, N_det
|
||||||
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
! accu(i_state) += delta_ij_local(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||||
! delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
! delta_ij_mrpt(j,i,i_state) += delta_ij_local(j,i,i_state)
|
||||||
! enddo
|
! enddo
|
||||||
!enddo
|
!enddo
|
||||||
!second_order_pt_new_2h2p(i_state) = accu(i_state)
|
!second_order_pt_new_2h2p(i_state) = accu(i_state)
|
||||||
|
|||||||
@ -1,17 +0,0 @@
|
|||||||
[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
|
|
||||||
|
|
||||||
@ -18,7 +18,6 @@
|
|||||||
do j = 1, n_det
|
do j = 1, n_det
|
||||||
dressing_column_h(j,k) = delta_ij(k,j,1)
|
dressing_column_h(j,k) = delta_ij(k,j,1)
|
||||||
dressing_column_s(j,k) = delta_ij(k,j,2)
|
dressing_column_s(j,k) = delta_ij(k,j,2)
|
||||||
! print *, j, delta_ij(k,j,:)
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|||||||
@ -1 +0,0 @@
|
|||||||
dress_zmq DavidsonDressed Psiref_CAS MRPT_Utils Perturbation MRCC_Utils
|
|
||||||
@ -1,12 +0,0 @@
|
|||||||
========
|
|
||||||
mrcc_sto
|
|
||||||
========
|
|
||||||
|
|
||||||
Needed Modules
|
|
||||||
==============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
@ -1,240 +0,0 @@
|
|||||||
|
|
||||||
program mrcc_sto
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! TODO
|
|
||||||
END_DOC
|
|
||||||
call dress_zmq()
|
|
||||||
call ezfio_set_mrcc_sto_energy(ci_energy_dressed(1))
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
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, excs_ , (0:2,2,2,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
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine dress_with_alpha_buffer(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(N_int,2), det_minilist(N_int, 2, n_minilist)
|
|
||||||
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc, i_gen
|
|
||||||
double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
|
||||||
|
|
||||||
|
|
||||||
integer :: i,j,k,l,m
|
|
||||||
integer :: degree1, degree2, degree
|
|
||||||
|
|
||||||
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
|
|
||||||
double precision :: phase, phase2
|
|
||||||
integer :: exc(0:2,2,2)
|
|
||||||
integer :: h1,h2,p1,p2,s1,s2
|
|
||||||
integer(bit_kind) :: tmp_det(N_int,2), ctrl
|
|
||||||
integer :: i_state, k_sd, l_sd, m_sd, ll_sd, i_I
|
|
||||||
double precision :: Delta_E_inv(N_states)
|
|
||||||
double precision :: sdress, hdress
|
|
||||||
logical :: ok, ok2
|
|
||||||
integer :: canbediamond
|
|
||||||
PROVIDE mo_class
|
|
||||||
|
|
||||||
|
|
||||||
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,N_int)
|
|
||||||
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(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc))
|
|
||||||
!call get_s2(alpha,det_minilist(1,1,l_sd),N_int,sij_cache_(l_sd,iproc))
|
|
||||||
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,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,N_int)
|
|
||||||
if (degree1 > 4) then
|
|
||||||
cycle
|
|
||||||
endif
|
|
||||||
|
|
||||||
do i_state=1,N_states
|
|
||||||
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,N_int)
|
|
||||||
if (degree > 2) then
|
|
||||||
cycle
|
|
||||||
endif
|
|
||||||
|
|
||||||
!call get_excitation(det_minilist(1,1,k_sd),alpha,exc,degree2,phase,N_int)
|
|
||||||
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, N_int)
|
|
||||||
|
|
||||||
if((.not. ok) .and. (.not. perturbative_triples)) cycle
|
|
||||||
|
|
||||||
do i_state=1,N_states
|
|
||||||
dka(i_state) = 0.d0
|
|
||||||
enddo
|
|
||||||
|
|
||||||
ok2 = .false.
|
|
||||||
!do i_state=1,N_states
|
|
||||||
! !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,N_int)
|
|
||||||
if (degree == 0) then
|
|
||||||
do i_state=1,N_states
|
|
||||||
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,N_int)
|
|
||||||
dka(i_state) = dij(i_I, idx_non_ref_rev(minilist(l_sd)), i_state) * phase * phase2
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
!call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,l_sd),exc,degree,phase2,N_int)
|
|
||||||
!do i_state=1,N_states
|
|
||||||
! if(dIk(i_state) /= 0d0) dka(i_state) = dij(i_I, idx_non_ref_rev(minilist(l_sd)), i_state) * phase * phase2
|
|
||||||
!enddo
|
|
||||||
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,N_states
|
|
||||||
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
|
|
||||||
call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,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,N_states
|
|
||||||
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
|
||||||
dka(i_state) = hka / Delta_E_inv(i_state)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
do i_state=1,N_states
|
|
||||||
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
ok2 = .false.
|
|
||||||
do i_state=1,N_states
|
|
||||||
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,N_states
|
|
||||||
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
|
|
||||||
|
|
||||||
|
|
||||||
@ -74,118 +74,6 @@ BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
! BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
|
|
||||||
!&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ]
|
|
||||||
! use bitmasks
|
|
||||||
! implicit none
|
|
||||||
! integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
|
|
||||||
! integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
|
|
||||||
! integer(bit_kind),allocatable :: buf(:,:,:)
|
|
||||||
! logical :: ok
|
|
||||||
! logical, external :: detEq
|
|
||||||
! integer, external :: omp_get_thread_num
|
|
||||||
! double precision :: coefs(N_det_non_ref), myCoef
|
|
||||||
! integer :: n_in_teeth
|
|
||||||
! double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
|
|
||||||
!
|
|
||||||
! contrib = 0d0
|
|
||||||
! read(*,*) n_in_teeth
|
|
||||||
! !n_in_teeth = 2
|
|
||||||
! in_teeth_step = 1d0 / dfloat(n_in_teeth)
|
|
||||||
! !double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref)
|
|
||||||
! !double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
|
|
||||||
!
|
|
||||||
! coefs = 0d0
|
|
||||||
! coefs(:mrcc_teeth(1,1)-1) = 1d0
|
|
||||||
!
|
|
||||||
! do i=1,N_mrcc_teeth
|
|
||||||
! print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1)
|
|
||||||
! if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then
|
|
||||||
! coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0
|
|
||||||
! else if(.false.) then
|
|
||||||
! curnorm = 0d0
|
|
||||||
! curn = 0.5d0
|
|
||||||
! curlim = curn / dfloat(n_in_teeth)
|
|
||||||
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
|
|
||||||
! if(mrcc_norm_acc(j,1) >= curlim) then
|
|
||||||
! coefs(j) = 1d0
|
|
||||||
! curnorm += mrcc_norm(j,1)
|
|
||||||
! do while(mrcc_norm_acc(j,1) > curlim)
|
|
||||||
! curn += 1d0
|
|
||||||
! curlim = curn / dfloat(n_in_teeth)
|
|
||||||
! end do
|
|
||||||
! end if
|
|
||||||
! end do
|
|
||||||
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
|
|
||||||
! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
|
|
||||||
! end do
|
|
||||||
! else if(.true.) then
|
|
||||||
! coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1)
|
|
||||||
! else
|
|
||||||
! curnorm = 0d0
|
|
||||||
! n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1)
|
|
||||||
! do j=1,n_in_teeth
|
|
||||||
! t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1
|
|
||||||
! curnorm += mrcc_norm(t,1)
|
|
||||||
! coefs(t) = 1d0
|
|
||||||
! end do
|
|
||||||
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
|
|
||||||
! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
|
|
||||||
! end do
|
|
||||||
! end if
|
|
||||||
! !coefs(mrcc_teeth(i,1)) =
|
|
||||||
! end do
|
|
||||||
!
|
|
||||||
! !coefs = coefs * dfloat(N_det_generators)
|
|
||||||
!
|
|
||||||
!
|
|
||||||
! delta_ij_mrcc_sto = 0d0
|
|
||||||
! delta_ij_s2_mrcc_sto = 0d0
|
|
||||||
! PROVIDE dij
|
|
||||||
! provide hh_shortcut psi_det_size! lambda_mrcc
|
|
||||||
! !$OMP PARALLEL DO default(none) schedule(dynamic) &
|
|
||||||
! !$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
|
|
||||||
! !$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
|
|
||||||
! !$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) &
|
|
||||||
! !$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
|
|
||||||
! do gen= 1,N_det_generators
|
|
||||||
! if(coefs(gen) == 0d0) cycle
|
|
||||||
! myCoef = coefs(gen)
|
|
||||||
! allocate(buf(N_int, 2, N_det_non_ref))
|
|
||||||
! iproc = omp_get_thread_num() + 1
|
|
||||||
! if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators
|
|
||||||
!
|
|
||||||
! do h=1, hh_shortcut(0)
|
|
||||||
! call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
|
|
||||||
! if(.not. ok) cycle
|
|
||||||
! omask = 0_bit_kind
|
|
||||||
! if(hh_exists(1, h) /= 0) omask = mask
|
|
||||||
! n = 1
|
|
||||||
! do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
|
||||||
! call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
|
|
||||||
! if(ok) n = n + 1
|
|
||||||
! if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
|
|
||||||
! end do
|
|
||||||
! n = n - 1
|
|
||||||
! if(n /= 0) then
|
|
||||||
! call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, &
|
|
||||||
! gen,n,buf,N_int,omask,myCoef,contrib)
|
|
||||||
! endif
|
|
||||||
! end do
|
|
||||||
! deallocate(buf)
|
|
||||||
! end do
|
|
||||||
! !$OMP END PARALLEL DO
|
|
||||||
!
|
|
||||||
!
|
|
||||||
!
|
|
||||||
! curnorm = 0d0
|
|
||||||
! do j=1,N_det_non_ref
|
|
||||||
! curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
|
|
||||||
! end do
|
|
||||||
! print *, "NORM DELTA ", dsqrt(curnorm)
|
|
||||||
!
|
|
||||||
!END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_cancel, (N_states,N_det_non_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_cancel, (N_states,N_det_non_ref) ]
|
||||||
@ -251,7 +139,7 @@ END_PROVIDER
|
|||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc, (N_states,N_det_non_ref) ]
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc, (N_states,N_det_non_ref) ]
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
|
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2
|
||||||
integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
|
integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
|
||||||
integer(bit_kind),allocatable :: buf(:,:,:)
|
integer(bit_kind),allocatable :: buf(:,:,:)
|
||||||
logical :: ok
|
logical :: ok
|
||||||
@ -266,13 +154,15 @@ END_PROVIDER
|
|||||||
delta_ij_s2_mrcc = 0d0
|
delta_ij_s2_mrcc = 0d0
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
!$OMP PARALLEL default(none) &
|
||||||
!$OMP shared(contrib,psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
|
!$OMP shared(contrib,psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
|
||||||
!$OMP shared(N_det_non_ref, N_det_ref, delta_ij_mrcc, delta_ij_s2_mrcc) &
|
!$OMP shared(N_det_non_ref, N_det_ref, delta_ij_mrcc, delta_ij_s2_mrcc) &
|
||||||
!$OMP private(h, n, mask, omask, buf, ok, iproc)
|
!$OMP private(h, n, mask, omask, buf, ok,gen)
|
||||||
do gen= 1, N_det_generators
|
|
||||||
allocate(buf(N_int, 2, N_det_non_ref))
|
allocate(buf(N_int, 2, N_det_non_ref))
|
||||||
iproc = omp_get_thread_num() + 1
|
|
||||||
|
!$OMP DO schedule(dynamic)
|
||||||
|
do gen= 1, N_det_generators
|
||||||
if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
|
if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
|
||||||
do h=1, hh_shortcut(0)
|
do h=1, hh_shortcut(0)
|
||||||
call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
|
call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
|
||||||
@ -292,9 +182,12 @@ END_PROVIDER
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
end do
|
end do
|
||||||
deallocate(buf)
|
|
||||||
end do
|
end do
|
||||||
!$OMP END PARALLEL DO
|
!$OMP END DO
|
||||||
|
|
||||||
|
deallocate(buf)
|
||||||
|
|
||||||
|
!$OMP END PARALLEL
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
@ -542,13 +435,13 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
|
|
||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
||||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
||||||
!!$OMP ATOMIC
|
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
contrib(i_state) += hdress * psi_non_ref_coef(k_sd, i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_(i_state,k_sd) += hdress
|
delta_ij_(i_state,k_sd) += hdress
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
@ -596,7 +489,7 @@ END_PROVIDER
|
|||||||
if(target_error /= 0d0) then
|
if(target_error /= 0d0) then
|
||||||
target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
|
target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
|
||||||
else
|
else
|
||||||
target_error = 1d-4
|
target_error = -1d-4
|
||||||
end if
|
end if
|
||||||
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
|
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
|
||||||
|
|
||||||
@ -609,21 +502,7 @@ END_PROVIDER
|
|||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, i_state
|
integer :: i, j, i_state
|
||||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc 5=mrcc_stoch
|
||||||
! if(mrmode == 4) then
|
|
||||||
! do j = 1, N_det_non_ref
|
|
||||||
! do i_state = 1, N_states
|
|
||||||
! delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
|
|
||||||
! delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
|
|
||||||
! enddo
|
|
||||||
! end do
|
|
||||||
! else if(mrmode == 10) then
|
|
||||||
! do j = 1, N_det_non_ref
|
|
||||||
! do i_state = 1, N_states
|
|
||||||
! delta_ij(i_state,j) = delta_ij_mrsc2(i_state,j)
|
|
||||||
! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j)
|
|
||||||
! enddo
|
|
||||||
! end do
|
|
||||||
if(mrmode == 5) then
|
if(mrmode == 5) then
|
||||||
do j = 1, N_det_non_ref
|
do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
@ -656,13 +535,6 @@ END_PROVIDER
|
|||||||
stop "invalid mrmode"
|
stop "invalid mrmode"
|
||||||
end if
|
end if
|
||||||
|
|
||||||
!if(mrmode == 2 .or. mrmode == 3) then
|
|
||||||
! do j = 1, N_det_non_ref
|
|
||||||
! do i_state = 1, N_states
|
|
||||||
! delta_ij(i_state,j) += delta_ij_cancel(i_state,j)
|
|
||||||
! enddo
|
|
||||||
! end do
|
|
||||||
!end if
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -450,15 +450,15 @@ subroutine mrsc2_dressing_collector(zmq_socket_pull,delta_ij_,delta_ij_s2_)
|
|||||||
|
|
||||||
do l=1, n(1)
|
do l=1, n(1)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ij_(i_state,idx(l,1)) += delta(i_state,l,1) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
delta_ij_(i_state,idx(l,1)) += delta(i_state,l,1) * psi_ref_coef(i_I,i_state)
|
||||||
delta_ij_s2_(i_state,idx(l,1)) += delta_s2(i_state,l,1) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
delta_ij_s2_(i_state,idx(l,1)) += delta_s2(i_state,l,1) * psi_ref_coef(i_I,i_state)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
do l=1, n(2)
|
do l=1, n(2)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ij_(i_state,idx(l,2)) += delta(i_state,l,2) * psi_ref_coef(J,i_state) * c0(i_state)
|
delta_ij_(i_state,idx(l,2)) += delta(i_state,l,2) * psi_ref_coef(J,i_state)
|
||||||
delta_ij_s2_(i_state,idx(l,2)) += delta_s2(i_state,l,2) * psi_ref_coef(J,i_state) * c0(i_state)
|
delta_ij_s2_(i_state,idx(l,2)) += delta_s2(i_state,l,2) * psi_ref_coef(J,i_state)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
|||||||
@ -15,17 +15,11 @@
|
|||||||
|
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
l = dressed_column_idx(k)
|
l = dressed_column_idx(k)
|
||||||
f = 1.d0/psi_coef(l,k)
|
|
||||||
do jj = 1, n_det_non_ref
|
do jj = 1, n_det_non_ref
|
||||||
j = idx_non_ref(jj)
|
j = idx_non_ref(jj)
|
||||||
dressing_column_h(j,k) = delta_ij (k,jj) * f
|
dressing_column_h(j,k) = delta_ij (k,jj)
|
||||||
dressing_column_s(j,k) = delta_ij_s2(k,jj) * f
|
dressing_column_s(j,k) = delta_ij_s2(k,jj)
|
||||||
enddo
|
enddo
|
||||||
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
|
|
||||||
dressing_column_h(l,k) -= tmp * f
|
|
||||||
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
|
|
||||||
dressing_column_s(l,k) -= tmp * f
|
|
||||||
enddo
|
enddo
|
||||||
! stop
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -1,27 +0,0 @@
|
|||||||
program mrsc2sub
|
|
||||||
implicit none
|
|
||||||
double precision, allocatable :: energy(:)
|
|
||||||
allocate (energy(N_states))
|
|
||||||
|
|
||||||
!!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
|
||||||
mrmode = 4
|
|
||||||
|
|
||||||
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
|
|
||||||
do i=1,N_det
|
|
||||||
psi_coef(i,j) = CI_eigenvectors(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH psi_coef
|
|
||||||
endif
|
|
||||||
call run(N_states,energy)
|
|
||||||
if(do_pt2)then
|
|
||||||
call run_pt2(N_states,energy)
|
|
||||||
endif
|
|
||||||
deallocate(energy)
|
|
||||||
end
|
|
||||||
|
|
||||||
@ -43,6 +43,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
call write_double(6,relative_error,"Target relative error")
|
||||||
print *, '========== ================= ================= ================='
|
print *, '========== ================= ================= ================='
|
||||||
print *, ' Samples Energy Stat. Error Seconds '
|
print *, ' Samples Energy Stat. Error Seconds '
|
||||||
print *, '========== ================= ================= ================='
|
print *, '========== ================= ================= ================='
|
||||||
@ -335,7 +336,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
|
|||||||
print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
|
print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
|
||||||
end if
|
end if
|
||||||
|
|
||||||
if (((dabs(eqt)/(E(mrcc_stoch_istate)+E0+avg) < relative_error) .and. cps_N(cur_cp) >= 10) .or. total_computed == N_det_generators) then
|
if (( (dabs(eqt/(E(mrcc_stoch_istate)+E0+avg)) < relative_error) .and. (cps_N(cur_cp) >= 10) ) .or. total_computed == N_det_generators) then
|
||||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||||
call sleep(1)
|
call sleep(1)
|
||||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||||
@ -400,7 +401,7 @@ end function
|
|||||||
&BEGIN_PROVIDER [ integer, N_cps_max ]
|
&BEGIN_PROVIDER [ integer, N_cps_max ]
|
||||||
implicit none
|
implicit none
|
||||||
comb_teeth = 16
|
comb_teeth = 16
|
||||||
N_cps_max = 64
|
N_cps_max = 128
|
||||||
!comb_per_cp = 64
|
!comb_per_cp = 64
|
||||||
gen_per_cp = (N_det_generators / N_cps_max) + 1
|
gen_per_cp = (N_det_generators / N_cps_max) + 1
|
||||||
N_cps_max += 1
|
N_cps_max += 1
|
||||||
|
|||||||
@ -6,6 +6,10 @@ program mrsc2sub
|
|||||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
||||||
mrmode = 5
|
mrmode = 5
|
||||||
|
|
||||||
|
threshold_generators = 1.d0
|
||||||
|
threshold_selectors = 1.d0
|
||||||
|
TOUCH threshold_generators threshold_selectors
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
SOFT_TOUCH read_wf
|
SOFT_TOUCH read_wf
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
call set_generators_bitmasks_as_holes_and_particles
|
||||||
|
|||||||
@ -1,17 +0,0 @@
|
|||||||
#!/bin/bash
|
|
||||||
|
|
||||||
ezfio=$1
|
|
||||||
# Create the integral
|
|
||||||
echo 'Create Integral'
|
|
||||||
|
|
||||||
echo 'Create EZFIO'
|
|
||||||
read nel nmo natom <<< $(cat param)
|
|
||||||
read e_nucl <<< $(cat e_nuc)
|
|
||||||
./create_ezfio.py $ezfio $nel $natom $nmo $e_nucl
|
|
||||||
#Handle the orbital consitensy check
|
|
||||||
qp_edit -c $ezfio &> /dev/null
|
|
||||||
cp $ezfio/{ao,mo}_basis/ao_md5
|
|
||||||
|
|
||||||
#Read the integral
|
|
||||||
echo 'Read Integral'
|
|
||||||
qp_run read_integrals_mo $ezfio
|
|
||||||
@ -1,44 +1,23 @@
|
|||||||
|
[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
|
||||||
|
|
||||||
[h0_type]
|
[h0_type]
|
||||||
type: Perturbation
|
type: Perturbation
|
||||||
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
|
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: EN
|
default: EN
|
||||||
[energy]
|
|
||||||
type: double precision
|
|
||||||
doc: Calculated Selected FCI energy
|
|
||||||
interface: ezfio
|
|
||||||
|
|
||||||
[energy_pt2]
|
|
||||||
type: double precision
|
|
||||||
doc: Calculated FCI energy + PT2
|
|
||||||
interface: ezfio
|
|
||||||
|
|
||||||
[iterative_save]
|
|
||||||
type: integer
|
|
||||||
doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
|
|
||||||
interface: ezfio,ocaml
|
|
||||||
default: 2
|
|
||||||
|
|
||||||
[n_iter]
|
|
||||||
interface: ezfio
|
|
||||||
doc: number of iterations
|
|
||||||
type:integer
|
|
||||||
|
|
||||||
[n_det_iter]
|
|
||||||
interface: ezfio
|
|
||||||
doc: number of determinants at iteration
|
|
||||||
type: integer
|
|
||||||
size: (full_ci_zmq.n_iter)
|
|
||||||
|
|
||||||
[energy_iter]
|
|
||||||
interface: ezfio
|
|
||||||
doc: The energy without a pt2 correction for n_det
|
|
||||||
type: double precision
|
|
||||||
size: (determinants.n_states,full_ci_zmq.n_iter)
|
|
||||||
|
|
||||||
[pt2_iter]
|
|
||||||
interface: ezfio
|
|
||||||
doc: The pt2 correction for n_det
|
|
||||||
type: double precision
|
|
||||||
size: (determinants.n_states,full_ci_zmq.n_iter)
|
|
||||||
|
|
||||||
|
|||||||
@ -18,7 +18,25 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
ezfio set_file TMP
|
ezfio set_file TMP
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
rm -rf TMP
|
rm -rf TMP
|
||||||
eq $energy -76.2382119593927 1.e-4
|
eq $energy -76.2379929298452 1.e-4
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "MRCC-stoch H2O cc-pVDZ" {
|
||||||
|
INPUT=h2o.ezfio
|
||||||
|
EXE=mrcc_zmq
|
||||||
|
test_exe $EXE || skip
|
||||||
|
qp_edit -c $INPUT
|
||||||
|
ezfio set_file $INPUT
|
||||||
|
ezfio set determinants threshold_generators 1.
|
||||||
|
ezfio set determinants threshold_selectors 1.
|
||||||
|
ezfio set determinants read_wf True
|
||||||
|
ezfio set mrcepa0 lambda_type 1
|
||||||
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
|
cp -r $INPUT TMP ; qp_run $EXE TMP
|
||||||
|
ezfio set_file TMP
|
||||||
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
|
rm -rf TMP
|
||||||
|
eq $energy -76.2379929298452 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "MRCC H2O cc-pVDZ" {
|
@test "MRCC H2O cc-pVDZ" {
|
||||||
@ -36,7 +54,25 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
ezfio set_file TMP
|
ezfio set_file TMP
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
rm -rf TMP
|
rm -rf TMP
|
||||||
eq $energy -76.2381753982902 1.e-4
|
eq $energy -76.2379517543157 1.e-4
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "MRCC-stoch H2O cc-pVDZ" {
|
||||||
|
INPUT=h2o.ezfio
|
||||||
|
EXE=mrcc_zmq
|
||||||
|
test_exe $EXE || skip
|
||||||
|
qp_edit -c $INPUT
|
||||||
|
ezfio set_file $INPUT
|
||||||
|
ezfio set determinants threshold_generators 1.
|
||||||
|
ezfio set determinants threshold_selectors 1.
|
||||||
|
ezfio set determinants read_wf True
|
||||||
|
ezfio set mrcepa0 lambda_type 0
|
||||||
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
|
cp -r $INPUT TMP ; qp_run $EXE TMP
|
||||||
|
ezfio set_file TMP
|
||||||
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
|
rm -rf TMP
|
||||||
|
eq $energy -76.2379517543157 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "MRSC2 H2O cc-pVDZ" {
|
@test "MRSC2 H2O cc-pVDZ" {
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python
|
#!/usr/bin/env python2
|
||||||
|
|
||||||
import sys
|
import sys
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user