Fixed travis

plugins/CAS_SD_ZMQ/e_corr_selectors.irp.f

@@ -1,79 +0,0 @@
-
-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/Full_CI_ZMQ/zmq_selection.irp.f

@@ -49,8 +49,8 @@ subroutine ZMQ_selection(N_in, pt2)
   endif
   call zmq_set_running(zmq_to_qp_run_socket)
 
-  ASSERT (allocated(b%det))
+  ASSERT (associated(b%det))
-  ASSERT (allocated(b%val))
+  ASSERT (associated(b%val))
 
   !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
   i = omp_get_thread_num()

plugins/QMC/dressed_dmc.irp.f

@@ -1,73 +0,0 @@
-program dressed_dmc
-  implicit none
-  double precision               :: E0, hij
-  double precision, allocatable  :: H_jj(:), energies(:), delta_jj(:), cj(:), hj(:)
-  integer                        :: i
-  double precision, external     :: diag_h_mat_elem
-
-  if (.not.read_wf) then
-    stop 'read_wf should be true'
-  endif
-
-  PROVIDE mo_bielec_integrals_in_map
-  allocate ( H_jj(N_det), delta_jj(N_det), hj(N_det), cj(N_det), energies(N_states) )
-
-  ! Read <i|\Phi_0>
-  ! -=-=-=-==-=-=-=
-
-  character*(32) :: w, w2
-  integer :: k
-  do while (.True.)
-    read(*,*) w
-    if ( trim(w) == 'Ci_h_psidet' ) then
-      exit
-    endif
-  enddo
-  do i=1,N_det
-    read(*,*) k, w, hj(i)
-  enddo
-
-  do while (.True.)
-    read(*,*) w
-    if ( trim(w) == 'Ci_overlap_psidet' ) then
-      exit
-    endif
-  enddo
-  do i=1,N_det
-    read(*,*) k, w, cj(i)
-  enddo
-
-  read(*,*)
-  read(*,*) w, w2, E0
-  print *,  'E0=', E0
-  print *,  'Ndet = ', N_det
-
-  ! Compute delta_ii
-  ! -=-=-=-==-=-=-=-
-
-  do i=1,N_det
-   call i_H_psi(psi_det(1,1,i),psi_det,cj,N_int,N_det,size(psi_coef,1),N_states,energies)
-   if (dabs(cj(i)) < 1.d-6) then
-      delta_jj(i) = 0.d0
-   else
-      delta_jj(i) = (hj(i) - energies(1))/cj(i)
-   endif
-   H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int) + delta_jj(i)
-   print *,  'Delta_jj(',i,') = ', Delta_jj(i), H_jj(i)
-  enddo
-
-
-  call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,6)
-
-  call save_wavefunction
-  call write_spindeterminants
-
-  E0 = 0.d0
-  do i=1,N_det
-   call i_H_psi(psi_det(1,1,i),psi_det,psi_coef(1,1),N_int,N_det,size(psi_coef,1),N_states,energies)
-   E0 += psi_coef(i,1) * energies(1)
-  enddo
-  print *,  'Trial energy: ', E0 + nuclear_repulsion
-
-  deallocate (H_jj, delta_jj, energies, cj)
-end

src/Determinants/zmq.irp.f

@@ -102,7 +102,8 @@ subroutine zmq_put_psi_det(zmq_to_qp_run_socket,worker_id)
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
   integer, intent(in)            :: worker_id
-  integer                        :: rc, rc8
+  integer                        :: rc
+  integer*8                      :: rc8
   character*(256)                :: msg
 
   write(msg,'(A8,1X,I8,1X,A230)') 'put_data', worker_id, 'psi_det'
@@ -112,7 +113,7 @@ subroutine zmq_put_psi_det(zmq_to_qp_run_socket,worker_id)
     stop 'error'
   endif
 
-  rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det*bit_kind,0)
+  rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,int(N_int*2_8*N_det*bit_kind,8),0)
   if (rc8 /= N_int*2_8*N_det*bit_kind) then
     print *,  irp_here, ': Error sending psi_det'
     stop 'error'
@@ -134,7 +135,8 @@ subroutine zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id)
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
   integer, intent(in)            :: worker_id
-  integer                        :: rc, rc8
+  integer                        :: rc
+  integer*8                      :: rc8
   character*(256)                :: msg
 
   write(msg,'(A8,1X,I8,1X,A230)') 'put_data', worker_id, 'psi_coef'
@@ -144,7 +146,7 @@ subroutine zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id)
     stop 'error'
   endif
 
-  rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,0)
+  rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,int(psi_det_size*N_states*8_8,8),0)
   if (rc8 /= psi_det_size*N_states*8_8) then
     print *,  irp_here, ': Error sending psi_coef'
     stop 'error'