Introduced CASSD ZMQ

.travis.yml

@@ -26,7 +26,7 @@ python:
 
 script: 
   - ./configure  --production ./config/gfortran.cfg
-  - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD mrcepa0 All_singles
+  - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -
   - source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v

plugins/CAS_SD_ZMQ/README.rst

@@ -0,0 +1,14 @@
+==========
+CAS_SD_ZMQ
+==========
+
+Selected CAS+SD  module with Zero-MQ parallelization.
+
+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.

plugins/CAS_SD_ZMQ/cassd_zmq.irp.f

@@ -0,0 +1,234 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: degree
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  
+  if (N_det > N_det_max) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    do k=1,N_states
+      print*,'State ',k
+      print *,  'PT2      = ', pt2(k)
+      print *,  'E        = ', CI_energy(k)
+      print *,  'E+PT2    = ', CI_energy(k) + pt2(k)
+      print *,  '-----'
+    enddo
+  endif
+  double precision               :: E_CI_before(N_states)
+  
+  
+  integer                        :: n_det_before
+  print*,'Beginning the selection ...'
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  
+  do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
+    n_det_before = N_det
+    call ZMQ_selection(max(256-N_det, N_det), pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do k=1, N_states
+      print*,'State ',k
+      print *,  'PT2            = ', pt2(k)
+      print *,  'E              = ', CI_energy(k)
+      print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
+    print *,  '-----'
+    if(N_states.gt.1)then
+      print*,'Variational Energy difference'
+      do i = 2, N_states
+        print*,'Delta E = ',CI_energy(i) - CI_energy(1)
+      enddo
+    endif
+    if(N_states.gt.1)then
+      print*,'Variational + perturbative Energy difference'
+      do i = 2, N_states
+        print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
+      enddo
+    endif
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+  enddo
+
+  integer :: exc_max, degree_min
+  exc_max = 0
+  print *,  'CAS determinants : ', N_det_cas
+  do i=1,min(N_det_cas,10)
+    do k=i,N_det_cas
+      call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
+      exc_max = max(exc_max,degree)
+    enddo
+    print *,  psi_cas_coef(i,:)
+    call debug_det(psi_cas(1,1,i),N_int)
+    print *,  ''
+  enddo
+  print *,  'Max excitation degree in the CAS :', exc_max
+
+  if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+    threshold_generators = max(threshold_generators,threshold_generators_pt2)
+    TOUCH threshold_selectors threshold_generators
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ZMQ_selection(0, pt2)
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    do k=1,N_states
+      print *, 'State', k
+      print *,  'PT2      = ', pt2
+      print *,  'E        = ', E_CI_before
+      print *,  'E+PT2    = ', E_CI_before+pt2
+      print *,  '-----'
+    enddo
+    call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
+  endif
+  call save_wavefunction
+  call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+  call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
+
+end
+
+
+
+
+subroutine ZMQ_selection(N_in, pt2)
+  use f77_zmq
+  use selection_types
+  
+  implicit none
+  
+  character*(512)                :: task 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+  integer, intent(in)            :: N_in
+  type(selection_buffer)         :: b
+  integer                        :: i, N
+  integer, external              :: omp_get_thread_num
+  double precision, intent(out)  :: pt2(N_states)
+  
+  
+  if (.True.) then
+    PROVIDE pt2_e0_denominator
+    N = max(N_in,1)
+    provide nproc
+    call new_parallel_job(zmq_to_qp_run_socket,"selection")
+    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
+    call zmq_set_running(zmq_to_qp_run_socket)
+    call create_selection_buffer(N, N*2, b)
+  endif
+
+  integer :: i_generator, i_generator_start, i_generator_max, step
+!  step = int(max(1.,10*elec_num/mo_tot_num)
+
+  step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
+  step = max(1,step)
+  do i= N_det_generators, 1, -step
+    i_generator_start = max(i-step+1,1)
+    i_generator_max = i
+    write(task,*) i_generator_start, i_generator_max, 1, N
+    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  end do
+
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
+  i = omp_get_thread_num()
+  if (i==0) then
+    call selection_collector(b, pt2)
+  else
+    call selection_slave_inproc(i)
+  endif
+  !$OMP END PARALLEL
+  call end_parallel_job(zmq_to_qp_run_socket, 'selection')
+  if (N_in > 0) then
+    call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
+    call copy_H_apply_buffer_to_wf()
+    if (s2_eig) then
+      call make_s2_eigenfunction
+    endif
+  endif
+end subroutine
+
+
+subroutine selection_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call run_selection_slave(1,i,pt2_e0_denominator)
+end
+
+subroutine selection_collector(b, pt2)
+  use f77_zmq
+  use selection_types
+  use bitmasks
+  implicit none
+
+
+  type(selection_buffer), intent(inout) :: b
+  double precision, intent(out)       :: pt2(N_states)
+  double precision                   :: pt2_mwen(N_states)
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_pull_socket
+  integer(ZMQ_PTR)               :: zmq_socket_pull
+
+  integer :: msg_size, rc, more
+  integer :: acc, i, j, robin, N, ntask
+  double precision, allocatable :: val(:)
+  integer(bit_kind), allocatable :: det(:,:,:)
+  integer, allocatable :: task_id(:)
+  integer :: done
+  real :: time, time0
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_pull = new_zmq_pull_socket()
+  allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
+  done = 0
+  more = 1
+  pt2(:) = 0d0
+  call CPU_TIME(time0)
+  do while (more == 1)
+    call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
+    pt2 += pt2_mwen
+    do i=1, N
+      call add_to_selection_buffer(b, det(1,1,i), val(i))
+    end do
+
+    do i=1, ntask
+      if(task_id(i) == 0) then
+          print *,  "Error in collector"
+      endif
+      call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
+    end do
+    done += ntask
+    call CPU_TIME(time)
+!    print *, "DONE" , done, time - time0
+  end do
+
+
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_pull_socket(zmq_socket_pull)
+  call sort_selection_buffer(b)
+end subroutine
+

plugins/CAS_SD_ZMQ/e_corr_selectors.irp.f

@@ -0,0 +1,79 @@
+
+use bitmasks
+ BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)]
+&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)]
+&BEGIN_PROVIDER [integer, n_double_selectors]
+ implicit none
+ BEGIN_DOC
+ ! degree of excitation respect to Hartree Fock for the wave function
+ !
+ ! for the all the selectors determinants
+ !
+ ! double_index_selectors = list of the index of the double excitations
+ ! 
+ ! n_double_selectors = number of double excitations in the selectors determinants
+ END_DOC
+ integer :: i,degree
+ n_double_selectors = 0
+ do i = 1, N_det_selectors
+  call get_excitation_degree(psi_selectors(1,1,i),ref_bitmask,degree,N_int)
+  exc_degree_per_selectors(i) = degree
+  if(degree==2)then
+   n_double_selectors += 1
+   double_index_selectors(n_double_selectors) =i
+  endif
+ enddo
+END_PROVIDER
+
+  BEGIN_PROVIDER[double precision, coef_hf_selector]
+ &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
+ &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
+ &BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
+ &BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
+ &BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
+ &BEGIN_PROVIDER[double precision, E_corr_double_only ]
+ &BEGIN_PROVIDER[double precision, E_corr_second_order ]
+ implicit none
+ BEGIN_DOC
+ ! energy of correlation per determinant respect to the Hartree Fock determinant
+ !
+ ! for the all the double excitations in the selectors determinants
+ !
+ ! E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+ ! 
+ ! E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+ !
+ ! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+ END_DOC
+ PROVIDE  ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors
+ integer :: i,degree
+ double precision :: hij,diag_H_mat_elem
+ E_corr_double_only = 0.d0
+ E_corr_second_order = 0.d0
+ do i = 1, N_det_selectors
+  if(exc_degree_per_selectors(i)==2)then
+   call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
+   i_H_HF_per_selectors(i) = hij
+   E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
+   E_corr_double_only += E_corr_per_selectors(i)
+!  E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
+  elseif(exc_degree_per_selectors(i) == 0)then
+   coef_hf_selector = psi_selectors_coef(i,1)
+   E_corr_per_selectors(i) = -1000.d0
+   Delta_E_per_selector(i) = 0.d0
+  else
+   E_corr_per_selectors(i) = -1000.d0
+  endif
+ enddo
+ if (dabs(coef_hf_selector) > 1.d-8) then
+   inv_selectors_coef_hf = 1.d0/coef_hf_selector
+   inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
+ else
+   inv_selectors_coef_hf = 0.d0
+   inv_selectors_coef_hf_squared = 0.d0
+ endif
+ do i = 1,n_double_selectors
+  E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
+ enddo
+ E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
+ END_PROVIDER

plugins/CAS_SD_ZMQ/energy.irp.f

@@ -0,0 +1,11 @@
+BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! E0 in the denominator of the PT2
+ END_DOC
+ pt2_E0_denominator(:) = CI_electronic_energy(:)
+! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
+! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
+ call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
+END_PROVIDER
+

plugins/CAS_SD_ZMQ/ezfio_interface.irp.f

@@ -0,0 +1,4 @@
+! DO NOT MODIFY BY HAND
+! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
+! from file /home/scemama/quantum_package/src/CAS_SD_ZMQ/EZFIO.cfg
+

plugins/CAS_SD_ZMQ/run_selection_slave.irp.f

@@ -0,0 +1,156 @@
+
+subroutine run_selection_slave(thread,iproc,energy)
+  use f77_zmq
+  use selection_types
+  implicit none
+
+  double precision, intent(in)    :: energy(N_states_diag)
+  integer,  intent(in)            :: thread, iproc
+  integer                        :: rc, i
+
+  integer                        :: worker_id, task_id(1), ctask, ltask
+  character*(512)                :: task
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket
+  integer(ZMQ_PTR)               :: zmq_socket_push
+
+  type(selection_buffer) :: buf, buf2
+  logical :: done
+  double precision :: pt2(N_states)
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
+  call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+  if(worker_id == -1) then
+    print *, "WORKER -1"
+    !call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+    call end_zmq_push_socket(zmq_socket_push,thread)
+    return
+  end if
+  buf%N = 0
+  ctask = 1
+  pt2 = 0d0
+
+  do
+    call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
+    done = task_id(ctask) == 0
+    if (done) then
+      ctask = ctask - 1
+    else
+      integer :: i_generator, i_generator_start, i_generator_max, step, N
+      read (task,*) i_generator_start, i_generator_max, step, N
+      if(buf%N == 0) then
+        ! Only first time 
+        call create_selection_buffer(N, N*2, buf)
+        call create_selection_buffer(N, N*3, buf2)
+      else
+        if(N /= buf%N) stop "N changed... wtf man??"
+      end if
+      !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
+      !call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
+      do i_generator=i_generator_start,i_generator_max,step
+        call select_connected(i_generator,energy,pt2,buf)
+      enddo
+    endif
+
+    if(done .or. ctask == size(task_id)) then
+      if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
+      do i=1, ctask
+         call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
+      end do
+      if(ctask > 0) then
+        call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
+        do i=1,buf%cur
+          call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
+        enddo
+        call sort_selection_buffer(buf2)
+        buf%mini = buf2%mini
+        pt2 = 0d0
+        buf%cur = 0
+      end if
+      ctask = 0
+    end if
+
+    if(done) exit
+    ctask = ctask + 1
+  end do
+  call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_push_socket(zmq_socket_push,thread)
+end subroutine
+
+
+subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
+  double precision, intent(in)   :: pt2(N_states)
+  type(selection_buffer), intent(inout) :: b
+  integer, intent(in) :: ntask, task_id(*)
+  integer :: rc
+
+  call sort_selection_buffer(b)
+
+  rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "push"
+  rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
+  if(rc /= 8*N_states) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
+  if(rc /= 8*b%cur) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
+  if(rc /= bit_kind*N_int*2*b%cur) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
+  if(rc /= 4*ntask) stop "push"
+
+! Activate is zmq_socket_push is a REQ
+!  rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
+end subroutine
+
+
+subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
+  double precision, intent(inout) :: pt2(N_states)
+  double precision, intent(out) :: val(*)
+  integer(bit_kind), intent(out) :: det(N_int, 2, *)
+  integer, intent(out) :: N, ntask, task_id(*)
+  integer :: rc, rn, i
+
+  rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
+  if(rc /= 4) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
+  if(rc /= 8*N_states) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
+  if(rc /= 8*N) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
+  if(rc /= bit_kind*N_int*2*N) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
+  if(rc /= 4) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
+  if(rc /= 4*ntask) stop "pull"
+
+! Activate is zmq_socket_pull is a REP
+!  rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
+end subroutine
+ 
+ 
+

plugins/CAS_SD_ZMQ/selection_buffer.irp.f

@@ -0,0 +1,70 @@
+
+subroutine create_selection_buffer(N, siz, res)
+  use selection_types
+  implicit none
+
+  integer, intent(in) :: N, siz
+  type(selection_buffer), intent(out) :: res
+
+  allocate(res%det(N_int, 2, siz), res%val(siz))
+
+  res%val = 0d0
+  res%det = 0_8
+  res%N = N
+  res%mini = 0d0
+  res%cur = 0
+end subroutine
+
+  
+subroutine add_to_selection_buffer(b, det, val)
+  use selection_types
+  implicit none
+
+  type(selection_buffer), intent(inout) :: b
+  integer(bit_kind), intent(in) :: det(N_int, 2)
+  double precision, intent(in) :: val
+  integer :: i
+
+  if(dabs(val) >= b%mini) then
+    b%cur += 1
+    b%det(:,:,b%cur) = det(:,:)
+    b%val(b%cur) = val
+    if(b%cur == size(b%val)) then
+      call sort_selection_buffer(b)
+    end if
+  end if
+end subroutine
+
+
+subroutine sort_selection_buffer(b)
+  use selection_types
+  implicit none
+
+  type(selection_buffer), intent(inout) :: b
+  double precision, allocatable :: vals(:), absval(:)
+  integer, allocatable :: iorder(:)
+  integer(bit_kind), allocatable :: detmp(:,:,:)
+  integer :: i, nmwen
+  logical, external :: detEq
+  nmwen = min(b%N, b%cur)
+
+
+  allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
+  absval = -dabs(b%val(:b%cur))
+  do i=1,b%cur
+    iorder(i) = i
+  end do
+  call dsort(absval, iorder, b%cur)
+
+  do i=1, nmwen
+    detmp(:,:,i) = b%det(:,:,iorder(i))
+    vals(i) = b%val(iorder(i))
+  end do
+  b%det(:,:,:nmwen) = detmp(:,:,:)
+  b%det(:,:,nmwen+1:) = 0_bit_kind
+  b%val(:nmwen) = vals(:)
+  b%val(nmwen+1:) = 0d0
+  b%mini = max(b%mini,dabs(b%val(b%N)))
+  b%cur = nmwen
+end subroutine
+

plugins/CAS_SD_ZMQ/selection_types.f90

@@ -0,0 +1,9 @@
+module selection_types
+  type selection_buffer
+    integer :: N, cur
+    integer(8), allocatable :: det(:,:,:)
+    double precision, allocatable :: val(:)
+    double precision :: mini
+  endtype
+end module
+

plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Perturbation Selectors_full Generators_full ZMQ Full_CI
+Perturbation Selectors_full Generators_full ZMQ 

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -79,7 +79,7 @@ program fci_zmq
       enddo
     endif
     E_CI_before(1:N_states) = CI_energy(1:N_states)
-    call ezfio_set_full_ci_energy(CI_energy)
+    call ezfio_set_full_ci_zmq_energy(CI_energy)
   enddo
 
   if(do_pt2_end)then
@@ -99,7 +99,7 @@ program fci_zmq
       print *,  'E+PT2    = ', E_CI_before+pt2
       print *,  '-----'
     enddo
-    call ezfio_set_full_ci_energy_pt2(E_CI_before+pt2)
+    call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2)
   endif
   call save_wavefunction
 end

src/Integrals_Bielec/ao_bi_integrals.irp.f

@@ -350,8 +350,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   integral = ao_bielec_integral(1,1,1,1)
   
   real                           :: map_mb
-  print*, 'read_ao_integrals',read_ao_integrals
+  PROVIDE read_ao_integrals disk_access_ao_integrals
-  print*, 'disk_access_ao_integrals',disk_access_ao_integrals
   if (read_ao_integrals) then
     print*,'Reading the AO integrals'
       call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)

tests/bats/cassd.bats

@@ -3,15 +3,15 @@
 source $QP_ROOT/tests/bats/common.bats.sh
 
 @test "CAS_SD H2O cc-pVDZ" {
-  test_exe cas_sd_selected || skip
+  test_exe cassd_zmq || skip
   INPUT=h2o.ezfio
   qp_edit -c $INPUT
   ezfio set_file $INPUT
   ezfio set perturbation do_pt2_end False
-  ezfio set determinants n_det_max 1000
+  ezfio set determinants n_det_max 2000
   qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" 
-  qp_run cas_sd_selected $INPUT  
+  qp_run cassd_zmq $INPUT  
-  energy="$(ezfio get cas_sd energy)"
+  energy="$(ezfio get cas_sd_zmq energy)"
   eq $energy -76.2221842108163 1.E-5
 }
 

tests/bats/fci.bats

@@ -20,7 +20,7 @@ function run_FCI() {
 
 function run_FCI_ZMQ() {
   thresh=5.e-5
-  test_exe full_ci || skip
+  test_exe fci_zmq || skip
   qp_edit -c $1
   ezfio set_file $1
   ezfio set perturbation do_pt2_end True
@@ -28,9 +28,9 @@ function run_FCI_ZMQ() {
   ezfio set davidson threshold_davidson 1.e-10
 
   qp_run fci_zmq $1
-  energy="$(ezfio get full_ci energy)"
+  energy="$(ezfio get full_ci_zmq energy)"
   eq $energy $3 $thresh
-  energy_pt2="$(ezfio get full_ci energy_pt2)"
+  energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
   eq $energy_pt2 $4 $thresh
 }
 

tests/bats/pseudo.bats

@@ -23,7 +23,7 @@ function run_HF() {
 
 function run_FCI_ZMQ() {
   thresh=5.e-5
-  test_exe full_ci || skip
+  test_exe fci_zmq|| skip
   qp_edit -c $1
   ezfio set_file $1
   ezfio set perturbation do_pt2_end True
@@ -31,9 +31,9 @@ function run_FCI_ZMQ() {
   ezfio set davidson threshold_davidson 1.e-10
 
   qp_run fci_zmq $1
-  energy="$(ezfio get full_ci energy)"
+  energy="$(ezfio get full_ci_zmq energy)"
   eq $energy $3 $thresh
-  energy_pt2="$(ezfio get full_ci energy_pt2)"
+  energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
   eq $energy_pt2 $4 $thresh
 }