Merge branch 'master' of github.com:LCPQ/quantum_package

scripts/update_README.py

@@ -203,5 +203,8 @@ def main():
 
 
 if __name__ == '__main__':
-    main()
+    try:
+      main()
+    except:
+      pass
 

setup_environment.sh

@@ -5,9 +5,6 @@
 # Mon Apr  7 15:41:19 CEST 2014
 
 QPACKAGE_ROOT=${PWD}
-echo $QPACKAGE_ROOT
-IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
-echo $IRPF90
 
 if [[ -z ${IRPF90} ]] ;
 then
@@ -18,9 +15,7 @@ then
       echo "Error in IRPF90 installation"
       exit 1
     fi
-    rm -rf EZFIO
 fi
-echo $IRPF90
 
 cat << EOF > quantum_package.rc
 export IRPF90=${IRPF90}
@@ -28,7 +23,9 @@ export QPACKAGE_ROOT=${QPACKAGE_ROOT}
 export PYTHONPATH+=:\${QPACKAGE_ROOT}/scripts
 export PATH+=:\${QPACKAGE_ROOT}/scripts
 export PATH+=:\${QPACKAGE_ROOT}/bin
-export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
+export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache
+export PATH+=:${QPACKAGE_ROOT}/irpf90/bin/
+"
 EOF
 
 source quantum_package.rc
@@ -39,6 +36,6 @@ fi
 
 if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
 then
-  echo "Error in EZFIO  installation"
+  echo "Error in IRPF90 installation"
   exit 1
 fi

src/BiInts/options.irp.f

@@ -11,7 +11,6 @@ BEGIN_PROVIDER [ logical, write_mo_integrals ]
     call ezfio_get_bielec_integrals_write_mo_integrals(write_mo_integrals)
   else
     write_mo_integrals = .False.
-    call ezfio_set_bielec_integrals_write_mo_integrals(write_mo_integrals)
   endif
   
 END_PROVIDER
@@ -29,7 +28,6 @@ BEGIN_PROVIDER [ logical, write_ao_integrals ]
     call ezfio_get_bielec_integrals_write_ao_integrals(write_ao_integrals)
   else
     write_ao_integrals = .False.
-    call ezfio_set_bielec_integrals_write_ao_integrals(write_ao_integrals)
   endif
   
 END_PROVIDER
@@ -47,7 +45,6 @@ BEGIN_PROVIDER [ logical, read_mo_integrals ]
     call ezfio_get_bielec_integrals_read_mo_integrals(read_mo_integrals)
   else
     read_mo_integrals = .False.
-    call ezfio_set_bielec_integrals_read_mo_integrals(read_mo_integrals)
   endif
   
 END_PROVIDER
@@ -65,7 +62,6 @@ BEGIN_PROVIDER [ logical, read_ao_integrals ]
     call ezfio_get_bielec_integrals_read_ao_integrals(read_ao_integrals)
   else
     read_ao_integrals = .False.
-    call ezfio_set_bielec_integrals_read_ao_integrals(read_ao_integrals)
   endif
   
 END_PROVIDER
@@ -82,8 +78,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_threshold ]
   if (has) then
     call ezfio_get_bielec_integrals_threshold_ao(ao_integrals_threshold)
   else
-    ao_integrals_threshold = 1.d-15
+    ao_integrals_threshold = 1.d-12
-    call ezfio_set_bielec_integrals_threshold_ao(ao_integrals_threshold)
   endif
   
 END_PROVIDER
@@ -102,7 +97,6 @@ BEGIN_PROVIDER [ double precision, mo_integrals_threshold ]
     call ezfio_get_bielec_integrals_threshold_mo(mo_integrals_threshold)
   else
     mo_integrals_threshold = 1.d-11
-    call ezfio_set_bielec_integrals_threshold_mo(mo_integrals_threshold)
   endif
   
 END_PROVIDER
@@ -121,7 +115,6 @@ BEGIN_PROVIDER [ logical, do_direct_integrals ]
     call ezfio_get_bielec_integrals_direct(do_direct_integrals)
   else
     do_direct_integrals = .False.
-    call ezfio_set_bielec_integrals_direct(do_direct_integrals)
   endif
 
 END_PROVIDER

src/Bitmask/bitmasks.irp.f

@@ -80,9 +80,6 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ]
    endif
  else
    N_generators_bitmask = 1
-   call ezfio_set_bitmasks_N_int(N_int)
-   call ezfio_set_bitmasks_bit_kind(bit_kind)
-   call ezfio_set_bitmasks_N_mask_gen(N_generators_bitmask)
  endif
  ASSERT (N_generators_bitmask > 0)
 
@@ -118,7 +115,6 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
        generators_bitmask(:,ispin,d_part2,k) = full_ijkl_bitmask(:,d_part2)
      enddo
    enddo
-   call ezfio_set_bitmasks_generators(generators_bitmask)
  endif
 
 END_PROVIDER
@@ -148,9 +144,6 @@ BEGIN_PROVIDER [ integer, N_reference_bitmask ]
    endif
  else
    N_reference_bitmask = 1
-   call ezfio_set_bitmasks_N_int(N_int)
-   call ezfio_set_bitmasks_bit_kind(bit_kind)
-   call ezfio_set_bitmasks_N_mask_ref(N_reference_bitmask)
  endif
  ASSERT (N_reference_bitmask > 0)
 
@@ -174,7 +167,6 @@ BEGIN_PROVIDER [ integer(bit_kind), reference_bitmask, (N_int,2,2,N_reference_bi
    reference_bitmask(:,:,d_part1,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
    reference_bitmask(:,:,d_hole2,1) = HF_bitmask
    reference_bitmask(:,:,d_part2,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
-   call ezfio_set_bitmasks_reference(reference_bitmask)
  endif
 
 END_PROVIDER

src/CISD/cisd.irp.f

@@ -4,10 +4,9 @@ program cisd
 
   print *,   'HF      = ', HF_energy
   print *,  'N_states = ', N_states
+  N_det = 1
+  touch psi_det psi_coef N_det
   call H_apply_cisd
-! do i=1,N_det
-!   print '(100(X,O32))',  det_connections(:,i)
-! enddo
   print *,  'N_det = ', N_det
   do i = 1,N_states
    print *,  'energy  = ',CI_energy(i) 

src/CIS_dressed/options.irp.f

@@ -11,7 +11,6 @@ BEGIN_PROVIDER [ integer , n_state_cis ]
     call ezfio_get_cis_dressed_n_state_cis(n_state_cis)
   else
     n_state_cis = 5
-    call ezfio_set_cis_dressed_n_state_cis(n_state_cis)
   endif
 
 END_PROVIDER
@@ -29,7 +28,6 @@ BEGIN_PROVIDER [ integer , n_core_cis]
     call ezfio_get_cis_dressed_n_core_cis(n_core_cis)
   else
     n_core_cis = 0
-    call ezfio_set_cis_dressed_n_core_cis(n_core_cis)
   endif
 
 END_PROVIDER
@@ -47,7 +45,6 @@ BEGIN_PROVIDER [ integer , n_act_cis]
     call ezfio_get_cis_dressed_n_act_cis(n_act_cis)
   else
     n_act_cis = mo_tot_num
-    call ezfio_set_cis_dressed_n_act_cis(n_act_cis)
   endif
 
 END_PROVIDER
@@ -65,7 +62,6 @@ BEGIN_PROVIDER [ logical , mp2_dressing]
     call ezfio_get_cis_dressed_mp2_dressing(mp2_dressing)
   else
     mp2_dressing = .False.
-    call ezfio_set_cis_dressed_mp2_dressing(mp2_dressing)
   endif
 
 END_PROVIDER
@@ -83,7 +79,6 @@ BEGIN_PROVIDER [ logical , standard_doubles]
     call ezfio_get_cis_dressed_standard_doubles(standard_doubles)
   else
     standard_doubles = .True.
-    call ezfio_set_cis_dressed_standard_doubles(standard_doubles)
   endif
 
 END_PROVIDER

src/Dets/H_apply.irp.f

@@ -53,7 +53,6 @@ BEGIN_PROVIDER [ double precision, H_apply_threshold ]
     call ezfio_get_determinants_H_apply_threshold(H_apply_threshold)
   else
     H_apply_threshold = 1.d-10
-    call ezfio_set_determinants_H_apply_threshold(H_apply_threshold)
   endif
   call write_time(output_Dets)
   call write_double(output_Dets, H_apply_threshold,                  &

src/Dets/H_apply_template.f

@@ -31,10 +31,9 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   integer                        :: iproc
   integer(omp_lock_kind), save   :: lck, ifirst=0
   if (ifirst == 0) then
-    ifirst=1
 !$    call omp_init_lock(lck)
+    ifirst=1
   endif
-  PROVIDE H_apply_threshold
   
   $initialization
   
@@ -279,7 +278,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
     ifirst=1
 !$    call omp_init_lock(lck)
   endif
-  PROVIDE H_apply_threshold
   
   $initialization
   
@@ -383,7 +381,7 @@ subroutine $subroutine($params_main)
   integer                        :: ispin, k
 
   PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
-  PROVIDE psi_det_sorted_bit coef_hf_selector
+  PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef H_apply_threshold   ref_bitmask_energy
   
   nmax = ( N_det_generators/nproc ) *nproc
   call wall_time(wall_1)

src/Dets/README.rst

@@ -152,7 +152,7 @@ Documentation
 `davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
   Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
 
-`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L195>`_
+`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L273>`_
   Return an integer*8 corresponding to a determinant index for searching
 
 `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
@@ -164,20 +164,20 @@ Documentation
 `n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
   Number of states to consider
 
-`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L108>`_
+`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L186>`_
   Contribution of determinants to the state-averaged density
 
-`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L129>`_
+`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L207>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
-`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L86>`_
+`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L150>`_
   The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
   is empty
 
-`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L128>`_
+`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L206>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
-`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L159>`_
+`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L237>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   o They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a determinant
@@ -189,14 +189,20 @@ Documentation
 `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_
   Size of the psi_det/psi_coef arrays
 
-`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L127>`_
+`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L205>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
-`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L158>`_
+`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L236>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   o They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a determinant
 
+`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L107>`_
+  Reads the determinants from the EZFIO file
+
+`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L288>`_
+  Save the wave function into the EZFIO file
+
 `double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
   double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
   double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1

src/Dets/davidson.irp.f

@@ -48,7 +48,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
   ASSERT (sze > 0)
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
-  PROVIDE ref_bitmask_energy
+  PROVIDE ref_bitmask_energy  mo_bielec_integrals_in_map
   allocate(H_jj(sze))
   
   !$OMP PARALLEL DEFAULT(NONE)                                       &

src/Dets/determinants.ezfio_config

@@ -1,12 +1,12 @@
 determinants
-  N_int         integer
+  n_int         integer
   bit_kind      integer
+  mo_label      character*(64)
   n_det         integer
   n_states      integer
   psi_coef      double precision (determinants_n_det,determinants_n_states)
-  psi_det       integer*8 (determinants_N_int*determinants_bit_kind/8,2,determinants_n_det)
+  psi_det       integer*8 (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det)
   H_apply_threshold  double precision
   n_det_max_jacobi integer
   threshold_generators  double precision
   threshold_selectors   double precision
-

src/Dets/determinants.irp.f

@@ -12,8 +12,8 @@ BEGIN_PROVIDER [ integer, N_states ]
    call ezfio_get_determinants_n_states(N_states)
  else
    N_states = 1
-   call ezfio_set_determinants_n_states(N_states)
  endif
+ call write_int(output_dets,N_states,'Number of states')
  ASSERT (N_states > 0)
 END_PROVIDER
 
@@ -23,14 +23,24 @@ BEGIN_PROVIDER [ integer, N_det ]
  ! Number of determinants in the wave function
  END_DOC
  logical                        :: exists
+ character*64                   :: label
  PROVIDE ezfio_filename
  call ezfio_has_determinants_n_det(exists)
+ if (exists) then
+   if (exists) then
+     call ezfio_has_determinants_mo_label(exists)
+     if (exists) then
+       call ezfio_get_determinants_mo_label(label)
+       exists = (label == mo_label)
+     endif
+   endif
+ endif
  if (exists) then
    call ezfio_get_determinants_n_det(N_det)
  else
    N_det = 1
-   call ezfio_set_determinants_n_det(N_det)
  endif
+ call write_int(output_dets,N_det,'Number of determinants')
  ASSERT (N_det > 0)
 END_PROVIDER
 
@@ -46,9 +56,9 @@ BEGIN_PROVIDER [ integer, N_det_max_jacobi ]
  if (exists) then
    call ezfio_get_determinants_n_det_max_jacobi(N_det_max_jacobi)
  else
-   N_det_max_jacobi = 1500
+   N_det_max_jacobi = 2000
-   call ezfio_set_determinants_n_det_max_jacobi(N_det_max_jacobi)
  endif
+ call write_int(output_dets,N_det_max_jacobi,'Lapack diagonalization up to')
  ASSERT (N_det_max_jacobi > 0)
 END_PROVIDER
 
@@ -58,50 +68,148 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
  BEGIN_DOC
  ! Size of the psi_det/psi_coef arrays
  END_DOC
- psi_det_size = 1000*N_states
+ PROVIDE ezfio_filename
+ logical                        :: exists
+ call ezfio_has_determinants_n_det(exists)
+ if (exists) then
+   call ezfio_get_determinants_n_det(psi_det_size)
+ else
+   psi_det_size = 1
+ endif
+ psi_det_size = max(psi_det_size,10000)
+ call write_int(output_dets,psi_det_size,'Dimension of the psi arrays')
+
 END_PROVIDER
 
- BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
+BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
  implicit none
  BEGIN_DOC
  ! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
  ! is empty
  END_DOC
+  integer                        :: i
+  logical                        :: exists
+  character*64                   :: label
+  
+  call ezfio_has_determinants_N_int(exists)
+  if (exists) then
+   call ezfio_has_determinants_bit_kind(exists)
+   if (exists) then
+    call ezfio_has_determinants_N_det(exists)
+    if (exists) then
+     call ezfio_has_determinants_N_states(exists)
+     if (exists) then
+      call ezfio_has_determinants_psi_det(exists)
+      if (exists) then
+        call ezfio_has_determinants_mo_label(exists)
+        if (exists) then
+          call ezfio_get_determinants_mo_label(label)
+          exists = (label == mo_label)
+        endif
+      endif
+     endif
+    endif
+   endif
+  endif
 
- integer, save :: ifirst = 0
+  if (exists) then
-
+    call read_dets(psi_det,N_int,N_det)
- if (ifirst == 0) then
+  else
-    ifirst = 1
+     psi_det = 0_bit_kind
-    psi_det = 0_bit_kind
+     do i=1,N_int
- endif
+       psi_det(i,1,1) = HF_bitmask(i,1)
-
+       psi_det(i,2,1) = HF_bitmask(i,2)
- integer :: i
+     enddo
- do i=1,N_int
+  endif
-   psi_det(i,1,1) = HF_bitmask(i,1)
-   psi_det(i,2,1) = HF_bitmask(i,2)
- enddo
 
 END_PROVIDER
 
+subroutine read_dets(det,Nint,Ndet)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Reads the determinants from the EZFIO file
+  END_DOC
+  
+  integer, intent(in)            :: Nint,Ndet
+  integer(bit_kind), intent(out) :: det(Nint,2,Ndet)
+  integer*8, allocatable         :: psi_det_read(:,:,:)
+  double precision, allocatable  :: psi_coef_read(:,:)
+  integer*8                      :: det_8(100)
+  integer(bit_kind)              :: det_bk((100*8)/bit_kind)
+  integer                        :: N_int2
+  integer                        :: i,k
+  equivalence (det_8, det_bk)
+  
+  call ezfio_get_determinants_N_int(N_int2)
+  ASSERT (N_int2 == Nint)
+  call ezfio_get_determinants_bit_kind(k)
+  ASSERT (k == bit_kind)
+  
+  N_int2 = (Nint*bit_kind)/8
+  allocate (psi_det_read(N_int2,2,Ndet))
+  call ezfio_get_determinants_psi_det (psi_det_read)
+  do i=1,Ndet
+    do k=1,N_int2
+      det_8(k) = psi_det_read(k,1,i)
+    enddo
+    do k=1,Nint
+      det(k,1,i) = det_bk(k)
+    enddo
+    do k=1,N_int2
+      det_8(k) = psi_det_read(k,2,i)
+    enddo
+    do k=1,Nint
+      det(k,2,i) = det_bk(k)
+    enddo
+  enddo
+  deallocate(psi_det_read)
+  
+end
+
+
 BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
- implicit none
+  implicit none
- BEGIN_DOC
+  BEGIN_DOC
- ! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
+  ! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
- ! is empty
+  ! is empty
- END_DOC
+  END_DOC
-
+  
- integer, save                  :: ifirst = 0
+  integer                        :: i,k, N_int2
- integer                        :: i
+  logical                        :: exists
-
+  double precision, allocatable  :: psi_coef_read(:,:)
- if (ifirst == 0) then
+  character*(64)                 :: label
-    ifirst = 1
+  
+  call ezfio_has_determinants_psi_coef(exists)
+  if (exists) then
+    call ezfio_has_determinants_mo_label(exists)
+    if (exists) then
+      call ezfio_get_determinants_mo_label(label)
+      exists = (label == mo_label)
+    endif
+  endif
+  
+  if (exists) then
+    
+    allocate (psi_coef_read(N_det,N_states))
+    call ezfio_get_determinants_psi_coef(psi_coef_read)
+    do k=1,N_states
+      do i=1,N_det
+        psi_coef(i,k) = psi_coef_read(i,k)
+      enddo
+    enddo
+    deallocate(psi_coef_read)
+    
+  else
+    
     psi_coef = 0.d0
- endif
+    do i=1,N_states
-
+      psi_coef(i,i) = 1.d0
- do i=1,N_states
+    enddo
-   psi_coef(i,i) = 1.d0
+    
- enddo
+  endif
-
+    
+  
 END_PROVIDER
 
 
@@ -206,3 +314,54 @@ integer*8 function det_search_key(det,Nint)
     det_search_key = ieor(det_search_key,iand(det(i,1),det(i,2)))
   enddo
 end
+
+subroutine save_wavefunction
+  implicit none
+  BEGIN_DOC
+!  Save the wave function into the EZFIO file
+  END_DOC
+  integer*8, allocatable         :: psi_det_save(:,:,:)
+  double precision, allocatable  :: psi_coef_save(:,:)
+  integer*8                      :: det_8(100)
+  integer(bit_kind)              :: det_bk((100*8)/bit_kind)
+  integer                        :: N_int2
+  equivalence (det_8, det_bk)
+
+  integer :: i,k
+
+  call ezfio_set_determinants_N_int(N_int)
+  call ezfio_set_determinants_bit_kind(bit_kind)
+  call ezfio_set_determinants_N_det(N_det)
+  call ezfio_set_determinants_N_states(N_states)
+  call ezfio_set_determinants_mo_label(mo_label)
+
+  N_int2 = (N_int*bit_kind)/8
+  allocate (psi_det_save(N_int2,2,N_det))
+  do i=1,N_det
+    do k=1,N_int
+      det_bk(k) = psi_det_sorted(k,1,i)
+    enddo
+    do k=1,N_int2
+      psi_det_save(k,1,i) = det_8(k)
+    enddo
+    do k=1,N_int
+      det_bk(k) = psi_det_sorted(k,2,i)
+    enddo
+    do k=1,N_int2
+      psi_det_save(k,2,i) = det_8(k)
+    enddo
+  enddo
+  call ezfio_set_determinants_psi_det(psi_det_save)
+  deallocate (psi_det_save)
+
+  allocate (psi_coef_save(N_det,N_states))
+  do k=1,N_states
+    do i=1,N_det
+      psi_coef_save(i,k) = psi_coef_sorted(i,k)
+    enddo
+  enddo
+  call ezfio_set_determinants_psi_coef(psi_coef_save)
+  call write_int(output_dets,N_det,'Saved determinants')
+  deallocate (psi_coef_save)
+end
+

src/Full_CI/README.rst

@@ -10,9 +10,6 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci.irp.f#L1>`_
-  Undocumented
-
 
 
 Needed Modules

src/Full_CI/full_ci.irp.f

@@ -11,9 +11,10 @@ program cisd
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
-  do while (maxval(abs(pt2(1:N_st))) > 1.d-3)
+  do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
     call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
     call diagonalize_CI
+    call save_wavefunction
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states
     print *,  'PT2      = ', pt2

src/Generators_full/generators.irp.f

@@ -13,7 +13,6 @@ BEGIN_PROVIDER [ double precision, threshold_generators ]
    call ezfio_get_determinants_threshold_generators(threshold_generators)
  else
    threshold_generators = 0.99d0
-   call ezfio_set_determinants_threshold_generators(threshold_generators)
  endif
  ASSERT (N_det > 0)
  call write_double(output_Dets,threshold_generators,'Threshold on generators')

src/Hartree_Fock/options.irp.f

@@ -11,7 +11,6 @@ BEGIN_PROVIDER [ double precision,thresh_SCF ]
     call ezfio_get_Hartree_Fock_thresh_SCF(thresh_SCF)
   else
     thresh_SCF = 1.d-10
-    call ezfio_set_Hartree_Fock_thresh_SCF(thresh_SCF)
   endif
   call write_time(output_Hartree_Fock)
   call write_double(output_Hartree_Fock, thresh_SCF,                 &
@@ -32,7 +31,6 @@ BEGIN_PROVIDER [ integer, n_it_scf_max]
     call ezfio_get_Hartree_Fock_n_it_scf_max(n_it_scf_max)
   else
     n_it_scf_max = 30
-    call ezfio_set_Hartree_Fock_n_it_scf_max(n_it_scf_max)
   endif
 
 END_PROVIDER
@@ -51,7 +49,6 @@ BEGIN_PROVIDER [ logical, do_DIIS ]
     call ezfio_get_Hartree_Fock_DIIS(do_DIIS)
   else
     do_DIIS = .False.
-    call ezfio_set_Hartree_Fock_DIIS(do_DIIS)
   endif
 
 END_PROVIDER

src/MOs/mos.irp.f

@@ -39,7 +39,6 @@ END_PROVIDER
     call ezfio_get_mo_basis_mo_label(mo_label)
   else
     mo_label = 'no_label'
-    call ezfio_set_mo_basis_mo_label(mo_label)
   endif
 
   ! Coefs

src/Makefile.common

@@ -125,3 +125,7 @@ test:
 # Dummy rule to enable to force recompilation
 FORCE:
 
+clena: clean
+
+vercylean: veryclean
+veryclena: veryclean

src/Makefile.config.ifort

@@ -5,7 +5,7 @@ DEBUG  = 0
 IRPF90_FLAGS+= --align=32
 FC     = ifort -g 
 FCFLAGS= 
-FCFLAGS+= -axAVX,SSE4.3
+FCFLAGS+= -axAVX,SSE4.2
 FCFLAGS+= -O2 
 FCFLAGS+= -ip 
 FCFLAGS+= -opt-prefetch

src/MonoInts/README.rst

@@ -91,34 +91,34 @@ Documentation
 `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
   interaction nuclear electron
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L161>`_
   Undocumented
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L285>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L289>`_
   Undocumented
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L357>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L361>`_
   Undocumented
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L428>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L432>`_
   Undocumented
 
 `nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
   Undocumented
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L409>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_
   Undocumented
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L477>`_
   Undocumented
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L457>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L461>`_
   Undocumented
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L486>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L490>`_
   Undocumented
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L502>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L506>`_
   Undocumented
 
 `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_

src/Selectors_full/selectors.irp.f

@@ -13,7 +13,6 @@ BEGIN_PROVIDER [ double precision, threshold_selectors ]
    call ezfio_get_determinants_threshold_selectors(threshold_selectors)
  else
    threshold_selectors = 0.99d0
-   call ezfio_set_determinants_threshold_selectors(threshold_selectors)
  endif
  ASSERT (N_det > 0)
  call write_double(output_Dets,threshold_selectors,'Threshold on selectors')