Fixed Travis

plugins/CAS_SD_ZMQ/cassd_zmq.irp.f

@@ -5,11 +5,15 @@ program fci_zmq
   
   double precision, allocatable  :: pt2(:)
   integer                        :: degree
+  double precision               :: threshold_davidson_in
   
   allocate (pt2(N_states))
   
   pt2 = 1.d0
-  diag_algorithm = "Lapack"
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = 1.d-5
+  SOFT_TOUCH threshold_davidson
+
   
   if (N_det > N_det_max) then
     call diagonalize_CI
@@ -33,20 +37,11 @@ program fci_zmq
   double precision               :: E_CI_before(N_states)
   
   
-  integer                        :: n_det_before
+  integer                        :: n_det_before, to_select
   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
@@ -71,12 +66,38 @@ program fci_zmq
     endif
     E_CI_before(1:N_states) = CI_energy(1:N_states)
     call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+    
+    n_det_before = N_det
+    to_select = 3*N_det
+    to_select = max(256-to_select, to_select)
+    to_select = min(to_select,N_det_max-n_det_before)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+    
+    if (N_det == N_det_max) then
+      threshold_davidson = threshold_davidson_in
+      TOUCH threshold_davidson
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
   enddo
   
+  if (N_det < N_det_max) then
+    threshold_davidson = threshold_davidson_in
+    TOUCH threshold_davidson
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+  endif
+
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_cas
-  do i=1,min(N_det_cas,10)
+  do i=1,min(N_det_cas,20)
     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)
@@ -108,7 +129,7 @@ program fci_zmq
   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)
+  call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
 
 end
 

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -11,10 +11,9 @@ program fci_zmq
   allocate (pt2(N_states))
   
   pt2 = 1.d0
-  diag_algorithm = "Lapack"
   threshold_davidson_in = threshold_davidson
+  threshold_davidson = 1.d-5
   SOFT_TOUCH threshold_davidson
-  threshold_davidson = 1.d-4
   
   if (N_det > N_det_max) then
     call diagonalize_CI
@@ -43,31 +42,6 @@ program fci_zmq
   n_det_before = 0
   
   do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
-    n_det_before = N_det
-    to_select = 3*N_det
-    to_select = max(1024-to_select, to_select)
-    to_select = min(to_select, N_det_max-n_det_before)
-    call ZMQ_selection(to_select, pt2)
-    
-    PROVIDE  psi_coef
-    PROVIDE  psi_det
-    PROVIDE  psi_det_sorted
-
-    if (N_det == N_det_max) then
-      threshold_davidson = threshold_davidson_in
-      SOFT_TOUCH threshold_davidson
-    endif
-    call diagonalize_CI
-    call save_wavefunction
-    
-!    if (N_det > N_det_max) then
-!        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
-!    endif
     
     print *,  'N_det          = ', N_det
     print *,  'N_states       = ', N_states
@@ -91,9 +65,35 @@ program fci_zmq
       enddo
     endif
     E_CI_before(1:N_states) = CI_energy(1:N_states)
-    call ezfio_set_full_ci_zmq_energy(CI_energy)
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = 3*N_det
+    to_select = max(1024-to_select, to_select)
+    to_select = min(to_select, N_det_max-n_det_before)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det == N_det_max) then
+      threshold_davidson = threshold_davidson_in
+      TOUCH threshold_davidson
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
   enddo
 
+  if (N_det < N_det_max) then
+      threshold_davidson = threshold_davidson_in
+      SOFT_TOUCH threshold_davidson
+      call diagonalize_CI
+      call save_wavefunction
+      call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  endif
+
   if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
     threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
@@ -111,9 +111,11 @@ program fci_zmq
       print *,  'E+PT2    = ', E_CI_before+pt2
       print *,  '-----'
     enddo
-    call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2)
+    call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
   endif
   call save_wavefunction
+  call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
 end
 
 

src/Davidson/diagonalize_CI.irp.f

@@ -40,6 +40,7 @@ END_PROVIDER
    double precision, allocatable  :: e_array(:)
    integer, allocatable           :: iorder(:)
    
+   PROVIDE threshold_davidson
    ! Guess values for the "N_states" states of the CI_eigenvectors
    do j=1,min(N_states,N_det)
      do i=1,N_det

tests/bats/cassd.bats

@@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" 
   qp_run cassd_zmq $INPUT  
   energy="$(ezfio get cas_sd_zmq energy_pt2)"
-  eq $energy -76.23109  2.E-5
+  eq $energy -76.231196 2.E-5
 
   ezfio set determinants n_det_max 2048 
   ezfio set determinants read_wf True

tests/bats/mrcepa0.bats

@@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.238562120457431 1.e-4
+  eq $energy -76.238562192068  1.e-4
 }
 
 @test "MRCC H2O cc-pVDZ" {

tests/bats/pseudo.bats

@@ -48,6 +48,6 @@ function run_FCI_ZMQ() {
 
 @test "FCI H2O VDZ pseudo" {
   qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
-  run_FCI_ZMQ h2o_pseudo.ezfio 2000    -0.170399597228904E+02 -0.170400168816800E+02
+  run_FCI_ZMQ h2o_pseudo.ezfio 2000    -17.0399584106077 -17.0400170044515
 }