Merge pull request #5 from scemama/master

Merge for error

.gitattributes

@@ -0,0 +1,5 @@
+*.irp.f linguist-language=IRPF90
+*.f linguist-language=Fortran
+*.ml linguist-language=Ocaml
+*.sh linguist-language=Bash
+*.py linguist-language=Python

data/ezfio_defaults/determinants.ezfio_default

@@ -4,6 +4,6 @@ determinants
   n_det_max_jacobi           1000
   threshold_generators       0.99
   threshold_selectors        0.999
-  read_wf                    False
+  read_wf                    false
-  s2_eig                     False
+  s2_eig                     false
-  only_single_double_dm      False
+  only_single_double_dm      false

data/ezfio_defaults/q_package.ezfio_default

@@ -1,60 +1,17 @@
-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
+  mp2_dressing               false
   standard_doubles           True
-  en_2_2                     False
+  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
 
 all_singles
   n_det_max_fci              50000
   pt2_max                    1.e-8
-  do_pt2_end                 False
+  do_pt2_end                 false
 
 cassd  
   n_det_max_cassd            10000
   pt2_max                    1.e-4
   do_pt2_end                 True
-                            
-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

ocaml/Qpackage.ml

@@ -94,7 +94,7 @@ let get_ezfio_default_in_file ~directory ~data ~filename =
             match (String.lsplit2 ~on:' ' (String.strip line)) with
               | Some (l,r) -> 
                 if (l = data) then 
-                  String.lowercase (String.strip r)
+                  String.strip r
                 else
                   find_data rest
               | None -> raise Not_found

ocaml/qp_run.ml

@@ -20,6 +20,10 @@ let run exe ezfio_file =
   Printf.printf "===============\nQuantum Package\n===============\n\n";
   Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
 
+  match (Sys.command ("qp_edit -c "^ezfio_file)) with
+  | 0 -> ()
+  | i -> failwith "Error: Input inconsistent\n";
+  ;
   let exe =
     match (List.find ~f:(fun (x,_) -> x = exe) executables) with
     | None -> assert false

ocaml/qptypes_generator.ml

@@ -150,15 +150,12 @@ end = struct
 
   let to_string = function
   | Huckel -> \"Huckel\"
-  | HCore  -> \"HCore\"
+  | HCore  -> \"Hcore\"
 
   let of_string  s = 
-    let s = 
-      String.lowercase s
-    in
     match s with
-    | \"huckel\" -> Huckel
+    | \"Huckel\" -> Huckel
-    | \"hcore\"  -> HCore
+    | \"Hcore\"  -> HCore
     | _ -> failwith (\"Wrong Guess type : \"^s)
 
 end
@@ -179,13 +176,10 @@ end = struct
   | Write  -> \"Write\"
   | None   -> \"None\"
   let of_string  s = 
-    let s = 
-      String.lowercase s
-    in
     match s with
-    | \"read\"  -> Read
+    | \"Read\"  -> Read
-    | \"write\" -> Write
+    | \"Write\" -> Write
-    | \"none\"  -> None
+    | \"None\"  -> None
     | _ -> failwith (\"Wrong IO type : \"^s)
 
 end

scripts/ezfio_interface/ei_handler.py

@@ -12,8 +12,8 @@ By default all the option are executed.
 Options:
     -h --help
     --path             The path of the `EZFIO.cfg`, by default will look in the ${pwd}
-    --irpf90           Create the `ezfio_interface.ipf90`
+    --irpf90           Create the `ezfio_interface.irpf90`
-                             who containt all the provider needed
+                             which contains all the providers needed
                              (aka all with the `interface: input` parameter)
                              in `${pwd}`
     --ezfio_config     Create the `${module_lower}_ezfio_interface_config` in
@@ -28,7 +28,7 @@ Options:
 Format specification :
     [provider_name]  | the name of the provider in irp.f90
     doc:{str}        | Is the doc
-    Type:{str}       | Is a fancy_type support by the ocaml
+    Type:{str}       | Is a fancy_type supported by the ocaml
     ezfio_name:{str} | Will be the name of the file for the ezfio
                        (optional by default is the name of the provider)
     interface:{str}  | The provider is a imput or a output
@@ -67,13 +67,13 @@ Type = namedtuple('Type', 'fancy ocaml fortran')
 
 def is_bool(str_):
     """
-    Take a string, if is a bool return the convert into
+    Take a string, if is a bool return the conversion into
-        fortran and ocaml one.
+        fortran and ocaml.
     """
     if str_.lower() in ['true', '.true.']:
-        return Type(None, "True", ".True.")
+        return Type(None, "true", ".True.")
-    elif str_.lower() in ['false', '.False.']:
+    elif str_.lower() in ['false', '.false.']:
-        return Type(None, "False", ".False")
+        return Type(None, "false", ".False")
     else:
         raise TypeError
 
@@ -81,7 +81,7 @@ def is_bool(str_):
 def get_type_dict():
     """
     This function makes the correspondance between the type of value read in
-    ezfio.cfg into the f90 and Ocam Type
+    ezfio.cfg into the f90 and Ocaml Type
     return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
     For example fancy_type['Ndet'].fortran = interger
                                   .ocaml   = int
@@ -154,7 +154,7 @@ def get_type_dict():
     # q p _ t y p e s _ g e n e r a t e #
     # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
 
-    # Read the fancy_type, the ocaml. and convert the ocam to the fortran
+    # Read the fancy_type, the ocaml. and convert the ocaml to the fortran
     for i in l_gen + l_un:
         str_fancy_type = i.split()[1].strip()
         str_ocaml_type = i.split()[3]

scripts/ezfio_with_default.py

@@ -121,6 +121,8 @@ END_PROVIDER
     v = buffer[1]
     name = self.name
     try:
+      true = True
+      false = False
       v_eval = eval(v)
       if type(v_eval) == bool:
         v = '.%s.'%(v)

src/Bielec_integrals/EZFIO.cfg

@@ -7,26 +7,26 @@ ezfio_name: direct
 
 [disk_access_mo_integrals]
 type: Disk_access
-doc: Write, Read, None for  MO integrals from disk (EZFIO folder)
+doc: Read/Write MO integrals from/to disk [ Write | Read | None ] 
 interface: input
 default: None
 
 [disk_access_ao_integrals]
 type: Disk_access
-doc: Write or Read or None for AO integrals from disk (EZFIO folder)
+doc: Read/Write AO integrals from/to disk [ Write | Read | None ] 
 interface: input
 default: None
 
 [ao_integrals_threshold]
 type: Threshold
-doc: If <pq|rs> < ao_integrals_threshold then <pq|rs> is null
+doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
 interface: input
 default: 1.e-15
 ezfio_name: threshold_ao
 
 [mo_integrals_threshold]
 type: Threshold
-doc: If <ij|kl> < ao_integrals_threshold then <pq|rs> is null
+doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
 interface: input
 default: 1.e-15
-ezfio_name: threshold_mo
+ezfio_name: threshold_mo

src/CISD/cisd.irp.f

@@ -13,8 +13,5 @@ program cisd
    print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
   enddo
 
-! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
+  call save_wavefunction
-! do i = 1, N_states
-!  print*,'eigvalues(i) = ',eigvalues(i)
-! enddo
 end

src/CISD_SC2_selected/EZFIO.cfg

@@ -1,6 +1,6 @@
 [N_det_max_cisd_sc2]
 type: Det_number_max
-doc: Get n_det_max_cisd_sc2 from EZFIO file
+doc: Max number of determinants
 interface: input
 default: 10000
 
@@ -12,8 +12,8 @@ default: true
 
 [PT2_max]
 type: PT2_energy
-doc: The selection process stops when the largest PT2 (for all the state) is lower
+doc: The selection process stops when the largest PT2 (for all the states) is lower
-     than pt2_max in absolute value
+     than abs(pt2_max)
 interface: input
 default: 0.0001
 

src/Dets/det_svd.irp.f

@@ -3,7 +3,7 @@ program det_svd
   BEGIN_DOC
 ! Computes the SVD of the Alpha x Beta determinant coefficient matrix
   END_DOC
-  integer                        :: i,j
+  integer                        :: i,j,k
 
   read_wf = .True.
   TOUCH read_wf
@@ -40,17 +40,22 @@ program det_svd
   print *,  'N_det_alpha = ', N_det_alpha_unique
   print *,  'N_det_beta  = ', N_det_beta_unique
   print *,  ''
-
-!  do i=1,N_det_alpha_unique
-!    do j=1,N_det_beta_unique
-!      print *,  i,j,psi_svd_matrix(i,j,:)
-!    enddo
-!  enddo
-
   print *,  ''
+  call diagonalize_ci
   print *,  'Energy = ', ci_energy
+
+  do i=1,N_det_alpha_unique
+    do j=1,N_det_beta_unique
+      do k=1,N_states
+        if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
+          psi_svd_matrix(i,j,k) = 0.d0
+        endif
+      enddo
+    enddo
+  enddo
+
   print *,  ''
   print *,  psi_svd_coefs(1:20,1)
-!  call save_wavefunction
+  call save_wavefunction
 
 end

src/Dets/save_for_qmcchem.irp.f

@@ -42,8 +42,10 @@ subroutine save_dets_qmcchem
  enddo
  close(31)
  call system('gzip -f '//trim(ezfio_filename)//'/mo_basis/mo_classif')
+
 end
 
 program save_for_qmc
   call save_dets_qmcchem
+ call write_spindeterminants
 end

src/Dets/spindeterminants.ezfio_config

@@ -7,4 +7,8 @@ spindeterminants
   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)
+  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)
+  psi_svd_coefs   double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states)
 

src/Dets/spindeterminants.irp.f

@@ -26,7 +26,7 @@ subroutine write_spindeterminants
   enddo
   call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
   deallocate(tmpdet)
-
+  
   allocate(tmpdet(N_int2,N_det_beta_unique))
   do i=1,N_det_beta_unique
     do k=1,N_int
@@ -38,7 +38,54 @@ subroutine write_spindeterminants
   enddo
   call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
   deallocate(tmpdet)
-
+  
   call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
+  
+  integer                        :: n_svd_coefs
+  double precision               :: norm, f
+  f = 1.d0/dble(N_states)
+  norm = 1.d0
+  do n_svd_coefs=1,N_det_alpha_unique
+    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
+      exit
+    endif
+  enddo
+  n_svd_coefs -= 1
+  call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
+  
+  double precision, allocatable  :: dtmp(:,:,:)
+  allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
+  do k=1,N_states
+    do j=1,n_svd_coefs
+      do i=1,N_det_alpha_unique
+        dtmp(i,j,k) = psi_svd_alpha(i,j,k)
+      enddo
+    enddo
+  enddo
+  call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
+  deallocate(dtmp)
+
+  allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
+  do k=1,N_states
+    do j=1,n_svd_coefs
+      do i=1,N_det_beta_unique
+        dtmp(i,j,k) = psi_svd_beta(i,j,k)
+      enddo
+    enddo
+  enddo
+  call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
+  deallocate(dtmp)
+
+  allocate(dtmp(n_svd_coefs,N_states,1))
+  do k=1,N_states
+    do j=1,n_svd_coefs
+        dtmp(j,k,1) = psi_svd_coefs(j,k)
+    enddo
+  enddo
+  call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
+  deallocate(dtmp)
 
 end

src/Full_CI/EZFIO.cfg

@@ -32,11 +32,11 @@ default: 0.75
 
 [energy]
 type: double precision
-doc: "Calculated Full CI energy"
+doc: Calculated Selected FCI energy
 interface: output
 
 [energy_pt2]
 type: double precision
-doc: "Calculated Full CI energy"
+doc: Calculated FCI energy + PT2
 interface: output
 

src/MRCC/mrcc.irp.f

@@ -12,7 +12,6 @@ subroutine run
   print *, N_det_cas
   print *, N_det_sd
 
-!  call update_generators
   integer :: i
   print *,  'CAS'
   print *,  '==='
@@ -21,13 +20,13 @@ subroutine run
     call debug_det(psi_cas(1,1,i),N_int)
   enddo
 
-!  print *,  'SD'
+  print *,  'SD'
-!  print *,  '=='
+  print *,  '=='
-!  do i=1,N_det_sd
+  do i=1,N_det_sd
-!    print *,  psi_sd_coefs(i,:)
+    print *,  psi_sd_coefs(i,:)
-!    call debug_det(psi_sd(1,1,i),N_int)
+    call debug_det(psi_sd(1,1,i),N_int)
-!  enddo
+  enddo
-!
+
   print *,  'MRCC'
   print *,  '===='
   print *,  ci_energy(:)