Remove WILL be DELETED and change ezfio_with_default in concequance

data/ezfio_defaults/WILL_BE_DELETED.ezfio_default

@@ -1,61 +0,0 @@
-bielec_integrals
-  read_ao_integrals          False
-  read_mo_integrals          False
-  write_ao_integrals         False
-  write_mo_integrals         False
-  threshold_ao               1.e-15
-  threshold_mo               1.e-15
-  direct                     False
-
-cis_dressed 
-  n_state_cis                10
-  n_core_cis                 0
-  n_act_cis                  mo_basis_mo_tot_num
-  mp2_dressing               False
-  standard_doubles           True
-  en_2_2                     False
-
-determinants
-  n_states                   1
-  n_states_diag              determinants_n_states
-  n_det_max_jacobi           1000
-  threshold_generators       0.99
-  threshold_selectors        0.999
-  read_wf                    False
-  s2_eig                     False
-  only_single_double_dm      False
-
-full_ci
-  n_det_max_fci              10000
-  n_det_max_fci_property     50000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-  var_pt2_ratio              0.75
-
-cas_sd
-  n_det_max_cas_sd           100000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-  var_pt2_ratio              0.75
-
-all_singles
-  n_det_max_fci              50000
-  pt2_max                    1.e-8
-  do_pt2_end                 False
-
-hartree_fock
-  n_it_scf_max               200
-  thresh_scf                 1.e-10
-  guess                      "Huckel"
-
-cisd_selected
-  n_det_max_cisd         10000
-  pt2_max                    1.e-4
-
-cisd_sc2_selected
-  n_det_max_cisd_sc2         10000
-  pt2_max                    1.e-4
-  do_pt2_end                 True
-
-properties 
-  z_one_point                3.9

scripts/ezfio_interface/ei_handler.py

@@ -70,9 +70,9 @@ def is_bool(str_):
     Take a string, if is a bool return the conversion into
         fortran and ocaml.
     """
-    if "true" in str_.stirp().lower():
+    if "true" in str_.strip().lower():
         return Type(None, "true", ".True.")
-    elif "false" in str_.stirp().lower():
+    elif "false" in str_.strip().lower():
         return Type(None, "false", ".False")
     else:
         raise TypeError

scripts/ezfio_with_default.py

@@ -90,13 +90,19 @@ END_PROVIDER
     self.default = t
 
   def get_default(self):
-    filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
+    mypath = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
-                          'ezfio_defaults',
+                          'ezfio_defaults'] )
-                          'WILL_BE_DELETED.ezfio_default'] )
+
+    from os import listdir
+    from os.path import isfile, join
+    onlyfiles = [ join(mypath,f) for f in listdir(mypath) if isfile(join(mypath,f)) ]
+
+    lines = []
+    for filename in onlyfiles:
+      file = open(filename,'r')
+      lines.extend(file.readlines())
+      file.close()
 
-    file = open(filename,'r')
-    lines = file.readlines()
-    file.close()
     k=-1
     # Search directory
     for k,line in enumerate(lines):

src/Dets/README.rst

@@ -90,10 +90,6 @@ Documentation
 `connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
   Undocumented
 
-`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L359>`_
-  If true, det is not in ref
-  If false, det may be in ref
-
 `det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
   Return an integer*8 corresponding to a determinant index for searching
 
@@ -103,9 +99,6 @@ Documentation
 `is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
   True if the determinant ``det`` is in the wave function
 
-`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L393>`_
-  Min and max values of the integers of the keys of the reference
-
 `occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L17>`_
   Return an integer*8 corresponding to a determinant index for searching
 
@@ -200,16 +193,10 @@ Documentation
 `det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
   Computes the SVD of the Alpha x Beta determinant coefficient matrix
 
-`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L741>`_
+`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L426>`_
-  Matrix of wf coefficients. Outer product of alpha and beta determinants
-
-`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L552>`_
   Returns a determinant with only the 3 highest electrons
 
-`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L796>`_
+`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L391>`_
-  Create a wave function from all possible alpha x beta determinants
-
-`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L517>`_
   Returns an integer*8 as :
   .br
   |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
@@ -226,32 +213,26 @@ Documentation
 `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
   Number of determinants in the wave function
 
-`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L348>`_
-  Unique alpha determinants
-
-`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L385>`_
-  Unique beta determinants
-
 `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
   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#L432>`_
+`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L306>`_
   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#L230>`_
   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#L431>`_
+`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L305>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
-`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L579>`_
+`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L453>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
   the research of connected determinants.
 
-`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L462>`_
+`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L336>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a random determinant in the wave
@@ -261,80 +242,53 @@ Documentation
   The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
   is empty
 
-`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
-  List of alpha determinants of psi_det
-
-`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L347>`_
-  Unique alpha determinants
-
-`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L333>`_
-  List of beta determinants of psi_det
-
-`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L384>`_
-  Unique beta determinants
-
 `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
   Size of the psi_det/psi_coef arrays
 
-`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L430>`_
+`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L304>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
-`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L578>`_
+`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L452>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
   the research of connected determinants.
 
-`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L461>`_
+`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L335>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a random determinant in the wave
   function.
 
-`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L580>`_
+`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L454>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
   the research of connected determinants.
 
-`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L826>`_
+`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L583>`_
-  SVD wave function
-
-`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L827>`_
-  SVD wave function
-
-`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L828>`_
-  SVD wave function
-
-`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L709>`_
-  Matrix of wf coefficients. Outer product of alpha and beta determinants
-
-`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L880>`_
   Reads the determinants from the EZFIO file
 
-`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L927>`_
+`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L630>`_
   Save the wave function into the EZFIO file
 
-`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L946>`_
+`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L649>`_
   Save the wave function into the EZFIO file
 
-`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L937>`_
+`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L640>`_
   Save the wave function into the EZFIO file
 
-`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L600>`_
+`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L474>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
   the research of connected determinants.
 
-`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L475>`_
+`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L349>`_
   Determinants are sorted are sorted according to their det_search_key.
   Useful to accelerate the search of a random determinant in the wave
   function.
 
-`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
-  Return an integer*8 corresponding to a determinant index for searching
-
 `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
@@ -675,7 +629,61 @@ Documentation
 `n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1131>`_
   Number of integers to represent the connections between determinants
 
-`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L1>`_
+`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L473>`_
+  Matrix of wf coefficients. Outer product of alpha and beta determinants
+
+`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L528>`_
+  Create a wave function from all possible alpha x beta determinants
+
+`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L131>`_
+  Returns the index of the determinant in the ``psi_det_alpha_unique`` array
+
+`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L212>`_
+  Returns the index of the determinant in the ``psi_det_beta_unique`` array
+
+`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L54>`_
+  Unique alpha determinants
+
+`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L91>`_
+  Unique beta determinants
+
+`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L25>`_
+  List of alpha determinants of psi_det
+
+`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L53>`_
+  Unique alpha determinants
+
+`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L39>`_
+  List of beta determinants of psi_det
+
+`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L90>`_
+  Unique beta determinants
+
+`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L568>`_
+  SVD wave function
+
+`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L569>`_
+  SVD wave function
+
+`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L570>`_
+  SVD wave function
+
+`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L457>`_
+  Matrix of wf coefficients. Outer product of alpha and beta determinants
+
+`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L398>`_
+  Matrix of wf coefficients. Outer product of alpha and beta determinants
+
+`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L397>`_
+  Matrix of wf coefficients. Outer product of alpha and beta determinants
+
+`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L396>`_
+  Matrix of wf coefficients. Outer product of alpha and beta determinants
+
+`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L9>`_
+  Return an integer*8 corresponding to a determinant index for searching
+
+`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L294>`_
   Undocumented
 
 `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_

src/Dets/connected_to_ref.irp.f

@@ -162,7 +162,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
   integer                        :: N_past
   integer                        :: i, l
   integer                        :: degree_x2
-  logical                        :: det_is_not_or_may_be_in_ref, t
+  logical                        :: t
   double precision               :: hij_elec
   
   ! output :   0 : not connected
@@ -260,7 +260,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
   integer                        :: N_past
   integer                        :: i, l
   integer                        :: degree_x2
-  logical                        :: det_is_not_or_may_be_in_ref, t
+  logical                        :: t
   double precision               :: hij_elec
   
   ! output :   0 : not connected
@@ -355,66 +355,3 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
 end
 
 
-
-logical function det_is_not_or_may_be_in_ref(key,Nint)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! If true, det is not in ref
-  ! If false, det may be in ref
-  END_DOC
-  integer, intent(in)            :: Nint
-  integer(bit_kind), intent(in)  :: key(Nint,2)
-  integer(bit_kind)              :: key_int
-  integer*1                      :: key_short(bit_kind)
-  !DIR$ ATTRIBUTES ALIGN : 32    :: key_short
-  equivalence  (key_int,key_short)
-  
-  integer                        :: i, ispin, k
-  
-  det_is_not_or_may_be_in_ref = .False.
-  do ispin=1,2
-    do i=1,Nint
-      key_int = key(i,ispin)
-      do k=1,bit_kind
-        det_is_not_or_may_be_in_ref =                                &
-            det_is_not_or_may_be_in_ref .or.                         &
-            key_pattern_not_in_ref(key_short(k), i, ispin)
-      enddo
-      if(det_is_not_or_may_be_in_ref) then
-        return
-      endif
-    enddo
-  enddo
-  
-end
-
-
-BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! Min and max values of the integers of the keys of the reference
-  END_DOC
-  
-  integer                        :: i, j, ispin
-  integer(bit_kind)              :: key
-  integer*1                      :: key_short(bit_kind)
-  equivalence  (key,key_short)
-  integer                        :: idx, k
-  
-  key_pattern_not_in_ref = .True.
-  
-  do j=1,N_det
-    do ispin=1,2
-      do i=1,N_int
-        key = psi_det(i,ispin,j)
-        do k=1,bit_kind
-          key_pattern_not_in_ref( key_short(k), i, ispin ) = .False.
-        enddo
-      enddo
-    enddo
-  enddo
-  
-END_PROVIDER
-

src/Dets/determinants.irp.f

@@ -294,132 +294,6 @@ END_PROVIDER
 
 
 
-!==============================================================================!
-!                                                                              !
-!                          Independent alpha/beta parts                        !
-!                                                                              !
-!==============================================================================!
-
-integer*8 function spin_det_search_key(det,Nint)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-! Return an integer*8 corresponding to a determinant index for searching
-  END_DOC
-  integer, intent(in) :: Nint
-  integer(bit_kind), intent(in) :: det(Nint)
-  integer :: i
-  spin_det_search_key = det(1)
-  do i=2,Nint
-    spin_det_search_key = ieor(spin_det_search_key,det(i))
-  enddo
-end
-
-
-BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
- implicit none
- BEGIN_DOC
-! List of alpha determinants of psi_det
- END_DOC
- integer :: i,k
-
- do i=1,N_det
-   do k=1,N_int
-     psi_det_alpha(k,i) = psi_det(k,1,i)
-   enddo
- enddo
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
- implicit none
- BEGIN_DOC
-! List of beta determinants of psi_det
- END_DOC
- integer :: i,k
-
- do i=1,N_det
-   do k=1,N_int
-     psi_det_beta(k,i) = psi_det(k,2,i)
-   enddo
- enddo
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
-&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
- implicit none
- BEGIN_DOC
- ! Unique alpha determinants
- END_DOC
-
- integer                        :: i,k
- integer, allocatable           :: iorder(:)
- integer*8, allocatable         :: bit_tmp(:)
- integer*8                      :: last_key
- integer*8, external            :: spin_det_search_key
-
- allocate ( iorder(N_det), bit_tmp(N_det))
-
- do i=1,N_det
-   iorder(i) = i
-   bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
- enddo
-
- call i8sort(bit_tmp,iorder,N_det)
-
- N_det_alpha_unique = 0
- last_key = 0_8
- do i=1,N_det
-  if (bit_tmp(i) /= last_key) then
-    last_key = bit_tmp(i)
-    N_det_alpha_unique += 1
-    do k=1,N_int
-      psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
-    enddo
-  endif
- enddo
-
- deallocate (iorder, bit_tmp)
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
-&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
- implicit none
- BEGIN_DOC
- ! Unique beta determinants
- END_DOC
-
- integer                        :: i,k
- integer, allocatable           :: iorder(:)
- integer*8, allocatable         :: bit_tmp(:)
- integer*8                      :: last_key
- integer*8, external            :: spin_det_search_key
-
- allocate ( iorder(N_det), bit_tmp(N_det))
-
- do i=1,N_det
-   iorder(i) = i
-   bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
- enddo
-
- call i8sort(bit_tmp,iorder,N_det)
-
- N_det_beta_unique = 0
- last_key = 0_8
- do i=1,N_det
-  if (bit_tmp(i) /= last_key) then
-    last_key = bit_tmp(i)
-    N_det_beta_unique += 1
-    do k=1,N_int
-      psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
-    enddo
-  endif
- enddo
-
- deallocate (iorder, bit_tmp)
-END_PROVIDER
-
-
-
 !==============================================================================!
 !                                                                              !
 !                               Sorting providers                              !
@@ -700,177 +574,6 @@ subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
 
 end
 
-!==============================================================================!
-!                                                                              !
-!                               Alpha x Beta Matrix                            !
-!                                                                              !
-!==============================================================================!
-
-BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-! Matrix of wf coefficients. Outer product of alpha and beta determinants
-  END_DOC
-  integer                        :: i,j,k
-  integer(bit_kind)               :: tmp_det(N_int,2)
-  integer                        :: idx
-  integer, external              :: get_index_in_psi_det_sorted_bit
-  logical, external              :: is_in_wavefunction
-
-  psi_svd_matrix = 0.d0
-  do j=1,N_det_beta_unique
-    do k=1,N_int
-      tmp_det(k,2) = psi_det_beta_unique(k,j)
-    enddo
-    do i=1,N_det_alpha_unique
-      do k=1,N_int
-        tmp_det(k,1) = psi_det_alpha_unique(k,i)
-      enddo
-      idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
-      if (idx > 0) then
-        do k=1,N_states
-          psi_svd_matrix(i,j,k) = psi_coef_sorted_bit(idx,k)
-        enddo
-      endif
-    enddo
-  enddo
-
-END_PROVIDER
-
-subroutine create_wf_of_psi_svd_matrix
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-! Matrix of wf coefficients. Outer product of alpha and beta determinants
-  END_DOC
-  integer                        :: i,j,k
-  integer(bit_kind)              :: tmp_det(N_int,2)
-  integer                        :: idx
-  integer, external              :: get_index_in_psi_det_sorted_bit
-  logical, external              :: is_in_wavefunction
-  double precision               :: norm(N_states)
-
-  call generate_all_alpha_beta_det_products
-  norm = 0.d0
-  do j=1,N_det_beta_unique
-    do k=1,N_int
-      tmp_det(k,2) = psi_det_beta_unique(k,j)
-    enddo
-    do i=1,N_det_alpha_unique
-      do k=1,N_int
-        tmp_det(k,1) = psi_det_alpha_unique(k,i)
-      enddo
-      idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
-      if (idx > 0) then
-        do k=1,N_states
-          psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k) 
-          norm(k) += psi_svd_matrix(i,j,k)
-        enddo
-      endif
-    enddo
-  enddo
-  do k=1,N_states
-    norm(k) = 1.d0/dsqrt(norm(k))
-    do i=1,N_det
-      psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
-    enddo
-  enddo
-  psi_det  = psi_det_sorted_bit
-  psi_coef = psi_coef_sorted_bit
-  TOUCH psi_det psi_coef
-  psi_det  = psi_det_sorted
-  psi_coef = psi_coef_sorted
-  norm(1) = 0.d0
-  do i=1,N_det
-    norm(1) += psi_average_norm_contrib_sorted(i)
-    if (norm(1) >= 0.999999d0) then
-      exit
-    endif
-  enddo
-  N_det = min(i,N_det)
-  SOFT_TOUCH psi_det psi_coef N_det
-
-end
-
-subroutine generate_all_alpha_beta_det_products
-  implicit none
-  BEGIN_DOC
-!  Create a wave function from all possible alpha x beta determinants
-  END_DOC
-  integer                        :: i,j,k,l
-  integer                        :: idx
-  integer, external              :: get_index_in_psi_det_sorted_bit
-  integer(bit_kind), allocatable  :: tmp_det(:,:,:)
-  logical, external              :: is_in_wavefunction
-
-  allocate (tmp_det(N_int,2,N_det_alpha_unique))
-  do j=1,N_det_beta_unique
-    l = 1
-    do i=1,N_det_alpha_unique
-      do k=1,N_int
-        tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
-        tmp_det(k,2,l) = psi_det_beta_unique (k,j)
-      enddo
-      if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
-        l = l+1
-      endif
-    enddo
-    call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, 1)
-  enddo
-  deallocate (tmp_det)
-  call copy_H_apply_buffer_to_wf
-  SOFT_TOUCH psi_det psi_coef N_det
-end
-
- BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
-&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
-&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
-  implicit none
-  BEGIN_DOC
-  ! SVD wave function
-  END_DOC
-
-  integer                        :: lwork, info, istate
-  double precision, allocatable  :: work(:), tmp(:,:), copy(:,:)
-  allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique),    &
-      copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
-
-  do istate = 1,N_states
-    copy(:,:) = psi_svd_matrix(:,:,istate)
-    lwork=-1
-    call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique,      &
-        copy, size(copy,1),                                          &
-        psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate),          &
-        size(psi_svd_alpha,1),                                       &
-        tmp, size(psi_svd_beta,2),                                   &
-        work, lwork, info)
-    lwork = work(1)
-    deallocate(work)
-    allocate(work(lwork))
-    call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique,      &
-        copy, size(copy,1),                                          &
-        psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate),          &
-        size(psi_svd_alpha,1),                                       &
-        tmp, size(psi_svd_beta,2),                                   &
-        work, lwork, info)
-    deallocate(work)
-    if (info /= 0) then
-      print *,  irp_here//': error in det SVD'
-      stop 1
-    endif
-    integer                        :: i,j
-    do j=1,N_det_beta_unique
-      do i=1,N_det_beta_unique
-        psi_svd_beta(i,j,istate) = tmp(j,i)
-      enddo
-    enddo
-    deallocate(tmp,copy)
-  enddo
-
-END_PROVIDER
-
-
 !==============================================================================!
 !                                                                              !
 !                             Read/write routines                              !

src/Dets/spindeterminants.ezfio_config

@@ -1,12 +1,15 @@
 spindeterminants
   n_det_alpha     integer
   n_det_beta      integer
+  n_det           integer
   n_int           integer
   bit_kind        integer
   n_states        integer
   psi_det_alpha   integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
   psi_det_beta    integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
-  psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
+  psi_coef_matrix_rows    integer (spindeterminants_n_det)
+  psi_coef_matrix_columns integer (spindeterminants_n_det)
+  psi_coef_matrix_values  double precision (spindeterminants_n_det,spindeterminants_n_states)
   n_svd_coefs     integer
   psi_svd_alpha   double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
   psi_svd_beta    double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)

src/Dets/spindeterminants.irp.f

@@ -1,3 +1,296 @@
+!==============================================================================!
+!                                                                              !
+!                          Independent alpha/beta parts                        !
+!                                                                              !
+!==============================================================================!
+
+use bitmasks
+
+integer*8 function spin_det_search_key(det,Nint)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Return an integer*8 corresponding to a determinant index for searching
+  END_DOC
+  integer, intent(in) :: Nint
+  integer(bit_kind), intent(in) :: det(Nint)
+  integer :: i
+  spin_det_search_key = det(1)
+  do i=2,Nint
+    spin_det_search_key = ieor(spin_det_search_key,det(i))
+  enddo
+end
+
+
+BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
+ implicit none
+ BEGIN_DOC
+! List of alpha determinants of psi_det
+ END_DOC
+ integer :: i,k
+
+ do i=1,N_det
+   do k=1,N_int
+     psi_det_alpha(k,i) = psi_det(k,1,i)
+   enddo
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
+ implicit none
+ BEGIN_DOC
+! List of beta determinants of psi_det
+ END_DOC
+ integer :: i,k
+
+ do i=1,N_det
+   do k=1,N_int
+     psi_det_beta(k,i) = psi_det(k,2,i)
+   enddo
+ enddo
+END_PROVIDER
+
+ BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
+&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
+ implicit none
+ BEGIN_DOC
+ ! Unique alpha determinants
+ END_DOC
+
+ integer                        :: i,k
+ integer, allocatable           :: iorder(:)
+ integer*8, allocatable         :: bit_tmp(:)
+ integer*8                      :: last_key
+ integer*8, external            :: spin_det_search_key
+
+ allocate ( iorder(N_det), bit_tmp(N_det))
+
+ do i=1,N_det
+   iorder(i) = i
+   bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
+ enddo
+
+ call i8sort(bit_tmp,iorder,N_det)
+
+ N_det_alpha_unique = 0
+ last_key = 0_8
+ do i=1,N_det
+  if (bit_tmp(i) /= last_key) then
+    last_key = bit_tmp(i)
+    N_det_alpha_unique += 1
+    do k=1,N_int
+      psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
+    enddo
+  endif
+ enddo
+
+ deallocate (iorder, bit_tmp)
+END_PROVIDER
+
+ BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
+&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
+ implicit none
+ BEGIN_DOC
+ ! Unique beta determinants
+ END_DOC
+
+ integer                        :: i,k
+ integer, allocatable           :: iorder(:)
+ integer*8, allocatable         :: bit_tmp(:)
+ integer*8                      :: last_key
+ integer*8, external            :: spin_det_search_key
+
+ allocate ( iorder(N_det), bit_tmp(N_det))
+
+ do i=1,N_det
+   iorder(i) = i
+   bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
+ enddo
+
+ call i8sort(bit_tmp,iorder,N_det)
+
+ N_det_beta_unique = 0
+ last_key = 0_8
+ do i=1,N_det
+  if (bit_tmp(i) /= last_key) then
+    last_key = bit_tmp(i)
+    N_det_beta_unique += 1
+    do k=1,N_int
+      psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
+    enddo
+  endif
+ enddo
+
+ deallocate (iorder, bit_tmp)
+END_PROVIDER
+
+
+
+
+
+integer function get_index_in_psi_det_alpha_unique(key,Nint)
+  use bitmasks
+  BEGIN_DOC
+! Returns the index of the determinant in the ``psi_det_alpha_unique`` array
+  END_DOC
+  implicit none
+
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: key(Nint)
+
+  integer                        :: i, ibegin, iend, istep, l
+  integer*8                      :: det_ref, det_search
+  integer*8, external            :: spin_det_search_key
+  logical                        :: is_in_wavefunction
+
+  is_in_wavefunction = .False.
+  get_index_in_psi_det_alpha_unique = 0
+  ibegin = 1
+  iend   = N_det_alpha_unique + 1
+
+  !DIR$ FORCEINLINE
+  det_ref = spin_det_search_key(key,Nint)
+  !DIR$ FORCEINLINE
+  det_search = spin_det_search_key(psi_det_alpha_unique(1,1),Nint)
+
+  istep = ishft(iend-ibegin,-1)
+  i=ibegin+istep
+  do while (istep > 0)
+    !DIR$ FORCEINLINE
+    det_search = spin_det_search_key(psi_det_alpha_unique(1,i),Nint)
+    if ( det_search > det_ref ) then
+      iend = i
+    else if ( det_search == det_ref ) then
+      exit
+    else
+      ibegin = i
+    endif
+    istep = ishft(iend-ibegin,-1)
+    i = ibegin + istep
+  end do
+
+  !DIR$ FORCEINLINE
+  do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
+    i = i-1
+    if (i == 0) then
+      exit
+    endif
+  enddo
+  i += 1
+
+  if (i > N_det_alpha_unique) then
+    return
+  endif
+
+  !DIR$ FORCEINLINE
+  do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
+    if (key(1) /= psi_det_alpha_unique(1,i)) then
+      continue
+    else
+      is_in_wavefunction = .True.
+      !DIR$ IVDEP
+      !DIR$ LOOP COUNT MIN(3)
+      do l=2,Nint
+        if (key(l) /= psi_det_alpha_unique(l,i)) then
+          is_in_wavefunction = .False.
+        endif
+      enddo
+      if (is_in_wavefunction) then
+        get_index_in_psi_det_alpha_unique = i
+        return
+      endif
+    endif
+    i += 1
+    if (i > N_det_alpha_unique) then
+      return
+    endif
+
+  enddo
+
+end
+
+integer function get_index_in_psi_det_beta_unique(key,Nint)
+  use bitmasks
+  BEGIN_DOC
+! Returns the index of the determinant in the ``psi_det_beta_unique`` array
+  END_DOC
+  implicit none
+
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: key(Nint)
+
+  integer                        :: i, ibegin, iend, istep, l
+  integer*8                      :: det_ref, det_search
+  integer*8, external            :: spin_det_search_key
+  logical                        :: is_in_wavefunction
+
+  is_in_wavefunction = .False.
+  get_index_in_psi_det_beta_unique = 0
+  ibegin = 1
+  iend   = N_det_beta_unique + 1
+
+  !DIR$ FORCEINLINE
+  det_ref = spin_det_search_key(key,Nint)
+  !DIR$ FORCEINLINE
+  det_search = spin_det_search_key(psi_det_beta_unique(1,1),Nint)
+
+  istep = ishft(iend-ibegin,-1)
+  i=ibegin+istep
+  do while (istep > 0)
+    !DIR$ FORCEINLINE
+    det_search = spin_det_search_key(psi_det_beta_unique(1,i),Nint)
+    if ( det_search > det_ref ) then
+      iend = i
+    else if ( det_search == det_ref ) then
+      exit
+    else
+      ibegin = i
+    endif
+    istep = ishft(iend-ibegin,-1)
+    i = ibegin + istep
+  end do
+
+  !DIR$ FORCEINLINE
+  do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
+    i = i-1
+    if (i == 0) then
+      exit
+    endif
+  enddo
+  i += 1
+
+  if (i > N_det_beta_unique) then
+    return
+  endif
+
+  !DIR$ FORCEINLINE
+  do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
+    if (key(1) /= psi_det_beta_unique(1,i)) then
+      continue
+    else
+      is_in_wavefunction = .True.
+      !DIR$ IVDEP
+      !DIR$ LOOP COUNT MIN(3)
+      do l=2,Nint
+        if (key(l) /= psi_det_beta_unique(l,i)) then
+          is_in_wavefunction = .False.
+        endif
+      enddo
+      if (is_in_wavefunction) then
+        get_index_in_psi_det_beta_unique = i
+        return
+      endif
+    endif
+    i += 1
+    if (i > N_det_beta_unique) then
+      return
+    endif
+
+  enddo
+
+end
+
+
 subroutine write_spindeterminants
   use bitmasks
   implicit none
@@ -11,6 +304,7 @@ subroutine write_spindeterminants
   N_int2 = (N_int*bit_kind)/8
   call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
   call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
+  call ezfio_set_spindeterminants_n_det(N_det)
   call ezfio_set_spindeterminants_n_int(N_int)
   call ezfio_set_spindeterminants_bit_kind(bit_kind)
   call ezfio_set_spindeterminants_n_states(N_states)
@@ -39,7 +333,9 @@ subroutine write_spindeterminants
   call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
   deallocate(tmpdet)
   
-  call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
+  call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values)
+  call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
+  call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
   
   integer                        :: n_svd_coefs
   double precision               :: norm, f
@@ -49,7 +345,7 @@ subroutine write_spindeterminants
     do k=1,N_states
       norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
     enddo
-    if (norm < 1.d-6) then
+    if (norm < 1.d-4) then
       exit
     endif
   enddo
@@ -89,3 +385,231 @@ subroutine write_spindeterminants
   deallocate(dtmp)
 
 end
+
+
+!==============================================================================!
+!                                                                              !
+!                               Alpha x Beta Matrix                            !
+!                                                                              !
+!==============================================================================!
+
+BEGIN_PROVIDER  [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
+&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ]
+&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ]
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Matrix of wf coefficients. Outer product of alpha and beta determinants
+  END_DOC
+  integer                        :: i,j,k, l
+  integer(bit_kind)               :: tmp_det(N_int,2)
+  integer                        :: idx
+  integer, external              :: get_index_in_psi_det_sorted_bit
+  logical, external              :: is_in_wavefunction
+
+
+  PROVIDE psi_coef_sorted_bit
+
+!  l=0
+!  do j=1,N_det_beta_unique
+!    do k=1,N_int
+!      tmp_det(k,2) = psi_det_beta_unique(k,j)
+!    enddo
+!    do i=1,N_det_alpha_unique
+!      do k=1,N_int
+!        tmp_det(k,1) = psi_det_alpha_unique(k,i)
+!      enddo
+!      idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
+!      if (idx > 0) then
+!        l += 1
+!        psi_svd_matrix_rows(l) = i
+!        psi_svd_matrix_columns(l) = j
+!        do k=1,N_states
+!          psi_svd_matrix_values(l,k) = psi_coef_sorted_bit(idx,k)
+!        enddo
+!      endif
+!    enddo
+!  enddo
+!  ASSERT (l == N_det)
+
+  integer, allocatable :: iorder(:), to_sort(:)
+  integer, external :: get_index_in_psi_det_alpha_unique
+  integer, external :: get_index_in_psi_det_beta_unique
+  allocate(iorder(N_det), to_sort(N_det))
+  do k=1,N_det
+    i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
+    j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
+    do l=1,N_states
+      psi_svd_matrix_values(k,l) = psi_coef(k,l)
+    enddo
+    psi_svd_matrix_rows(k) = i
+    psi_svd_matrix_columns(k) = j
+    to_sort(k) = N_det_alpha_unique * (j-1) + i
+    iorder(k) = k
+  enddo
+  call isort(to_sort, iorder, N_det)
+  call iset_order(psi_svd_matrix_rows,iorder,N_det)
+  call iset_order(psi_svd_matrix_columns,iorder,N_det)
+  call dset_order(psi_svd_matrix_values,iorder,N_det)
+  deallocate(iorder,to_sort)
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
+  implicit none
+  BEGIN_DOC
+! Matrix of wf coefficients. Outer product of alpha and beta determinants
+  END_DOC
+  integer :: i,j,k,istate
+  psi_svd_matrix = 0.d0
+  do k=1,N_det
+    i = psi_svd_matrix_rows(k)
+    j = psi_svd_matrix_columns(k)
+    do istate=1,N_states
+      psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate)
+    enddo
+  enddo
+END_PROVIDER
+
+subroutine create_wf_of_psi_svd_matrix
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Matrix of wf coefficients. Outer product of alpha and beta determinants
+  END_DOC
+  integer                        :: i,j,k
+  integer(bit_kind)              :: tmp_det(N_int,2)
+  integer                        :: idx
+  integer, external              :: get_index_in_psi_det_sorted_bit
+  logical, external              :: is_in_wavefunction
+  double precision               :: norm(N_states)
+
+  call generate_all_alpha_beta_det_products
+  norm = 0.d0
+  do j=1,N_det_beta_unique
+    do k=1,N_int
+      tmp_det(k,2) = psi_det_beta_unique(k,j)
+    enddo
+    do i=1,N_det_alpha_unique
+      do k=1,N_int
+        tmp_det(k,1) = psi_det_alpha_unique(k,i)
+      enddo
+      idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
+      if (idx > 0) then
+        do k=1,N_states
+          psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k) 
+          norm(k) += psi_svd_matrix(i,j,k)
+        enddo
+      endif
+    enddo
+  enddo
+  do k=1,N_states
+    norm(k) = 1.d0/dsqrt(norm(k))
+    do i=1,N_det
+      psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
+    enddo
+  enddo
+  psi_det  = psi_det_sorted_bit
+  psi_coef = psi_coef_sorted_bit
+  TOUCH psi_det psi_coef
+  psi_det  = psi_det_sorted
+  psi_coef = psi_coef_sorted
+  norm(1) = 0.d0
+  do i=1,N_det
+    norm(1) += psi_average_norm_contrib_sorted(i)
+    if (norm(1) >= 0.999999d0) then
+      exit
+    endif
+  enddo
+  N_det = min(i,N_det)
+  SOFT_TOUCH psi_det psi_coef N_det
+
+end
+
+subroutine generate_all_alpha_beta_det_products
+  implicit none
+  BEGIN_DOC
+!  Create a wave function from all possible alpha x beta determinants
+  END_DOC
+  integer                        :: i,j,k,l
+  integer                        :: idx, iproc
+  integer, external              :: get_index_in_psi_det_sorted_bit
+  integer(bit_kind), allocatable :: tmp_det(:,:,:)
+  logical, external              :: is_in_wavefunction
+  integer, external              :: omp_get_thread_num
+
+  !$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
+      !$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
+      !$OMP N_det)                                                &
+      !$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc)
+  !$ iproc = omp_get_thread_num()
+  allocate (tmp_det(N_int,2,N_det_alpha_unique))
+  !$OMP DO
+  do j=1,N_det_beta_unique
+    l = 1
+    do i=1,N_det_alpha_unique
+      do k=1,N_int
+        tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
+        tmp_det(k,2,l) = psi_det_beta_unique (k,j)
+      enddo
+      if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
+        l = l+1
+      endif
+    enddo
+    call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
+  enddo
+  !$OMP END DO NOWAIT
+  deallocate(tmp_det)
+  !$OMP END PARALLEL
+  deallocate (tmp_det)
+  call copy_H_apply_buffer_to_wf
+  SOFT_TOUCH psi_det psi_coef N_det
+end
+
+ BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
+&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
+&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
+  implicit none
+  BEGIN_DOC
+  ! SVD wave function
+  END_DOC
+
+  integer                        :: lwork, info, istate
+  double precision, allocatable  :: work(:), tmp(:,:), copy(:,:)
+  allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique),    &
+      copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
+
+  do istate = 1,N_states
+    copy(:,:) = psi_svd_matrix(:,:,istate)
+    lwork=-1
+    call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique,      &
+        copy, size(copy,1),                                          &
+        psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate),          &
+        size(psi_svd_alpha,1),                                       &
+        tmp, size(psi_svd_beta,2),                                   &
+        work, lwork, info)
+    lwork = work(1)
+    deallocate(work)
+    allocate(work(lwork))
+    call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique,      &
+        copy, size(copy,1),                                          &
+        psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate),          &
+        size(psi_svd_alpha,1),                                       &
+        tmp, size(psi_svd_beta,2),                                   &
+        work, lwork, info)
+    deallocate(work)
+    if (info /= 0) then
+      print *,  irp_here//': error in det SVD'
+      stop 1
+    endif
+    integer                        :: i,j
+    do j=1,N_det_beta_unique
+      do i=1,N_det_beta_unique
+        psi_svd_beta(i,j,istate) = tmp(j,i)
+      enddo
+    enddo
+    deallocate(tmp,copy)
+  enddo
+
+END_PROVIDER
+
+

src/Makefile.config.ifort

@@ -1,30 +0,0 @@
-OPENMP  =1
-PROFILE =0
-DEBUG  = 0
-
-IRPF90_FLAGS+= --align=32
-FC     = ifort -g 
-FCFLAGS= 
-FCFLAGS+= -axAVX,SSE4.2
-FCFLAGS+= -O2 
-FCFLAGS+= -ip 
-FCFLAGS+= -opt-prefetch
-FCFLAGS+= -ftz
-MKL=-mkl=parallel 
-
-ifeq ($(PROFILE),1)
-FC    += -p -g
-CXX   += -pg
-endif
-
-ifeq ($(OPENMP),1)
-FC           += -openmp
-IRPF90_FLAGS += --openmp
-CXX          += -fopenmp
-endif
-
-ifeq ($(DEBUG),1)
-FC    += -C -traceback -fpe0 
-IRPF90_FLAGS += -a
-#FCFLAGS =-O0
-endif