Lots of minor fixes

data/ezfio_defaults

@@ -32,6 +32,12 @@ full_ci
   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

scripts/ezfio_interface.py

@@ -176,7 +176,7 @@ def get_dict_config_file(config_file_path, module_lower):
                 d[pvd][option] = d_default[option]
 
         # If interface is output we need a default value information
-        if d[pvd]["interface"] == "output":
+        if d[pvd]["interface"] == "input":
             try:
                 d[pvd]["default"] = config_file.get(section, "default")
             except ConfigParser.NoOptionError:
@@ -210,8 +210,8 @@ def create_ezfio_provider(dict_ezfio_cfg):
             ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
             ez_p.set_ezfio_name(dict_info['ezfio_name'])
             ez_p.set_default(dict_info['default'])
-
             ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
+
             dict_code_provider[provider_name] = str(ez_p)
 
     return dict_code_provider
@@ -239,7 +239,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
                "! from file {0}/EZFIO.cfg\n".format(path_head) + \
                "\n" 
     for provider_name, code in dict_code_provider.iteritems():
-        output += code + "\n"
+        output += str(code) + "\n"
 
     if output != old_output:
         with open(path, "w") as f:

scripts/ezfio_with_default.py

@@ -112,16 +112,19 @@ END_PROVIDER
         break
     v = buffer[1]
     name = self.name
+    true = True
+    false= False
     try:
       v_eval = eval(v)
+    except:
+      v = "call ezfio_get_%(v)s(%(name)s)"%locals()
+    else:
       if type(v_eval) == bool:
         v = '.%s.'%(v)
       elif type(v_eval) == float:
         v = v.replace('e','d')
         v = v.replace('E','D')
       v = "%(name)s = %(v)s"%locals()
-    except:
-      v = "call ezfio_get_%(v)s(%(name)s)"%locals()
     self.default = v
 
 

scripts/generate_h_apply.py

@@ -53,7 +53,7 @@ class H_apply(object):
         !$OMP  N_elec_in_key_hole_2,ia_ja_pairs)               &
         !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num,           &
         !$OMP  hole_1, particl_1, hole_2, particl_2,                 &
-        !$OMP  elec_alpha_num,i_generator)"""
+        !$OMP  elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
     s["omp_end_parallel"] = "!$OMP END PARALLEL"
     s["omp_master"]       = "!$OMP MASTER"
     s["omp_end_master"]   = "!$OMP END MASTER"

scripts/qp_convert.py

@@ -53,16 +53,68 @@ def write_ezfioFile(res,filename):
   basis = res.uncontracted_basis
   geom  = res.geometry
 
+  res.clean_contractions()
+  # AO Basis
+  import string
+  at = []
+  num_prim = []
+  magnetic_number = []
+  angular_number = []
+  power_x = []
+  power_y = []
+  power_z = []
+  coefficient = []
+  exponent = []
+  res.convert_to_cartesian()
+  for b in res.basis:
+    c = b.center
+    for i,atom in enumerate(res.geometry):
+      if atom.coord == c:
+         at.append(i+1)
+    num_prim.append(len(b.prim))
+    s = b.sym
+    power_x.append( string.count(s,"x") )
+    power_y.append( string.count(s,"y") )
+    power_z.append( string.count(s,"z") )
+    coefficient.append(  b.coef )
+    exponent.append( [ p.expo for p in b.prim ] )
+  ezfio.set_ao_basis_ao_num(len(res.basis))
+  ezfio.set_ao_basis_ao_nucl(at)
+  ezfio.set_ao_basis_ao_prim_num(num_prim)
+  ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
+  prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
+  len_res_basis = len(res.basis)
+  for i in range(len(res.basis)):
+    coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
+    exponent[i]    += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
+  coefficient = reduce(lambda x, y: x+y, coefficient, [])
+  exponent = reduce(lambda x, y: x+y, exponent, [])
+  coef = []
+  expo = []
+  for i in range(prim_num_max):
+   for j in range(i,len(coefficient),prim_num_max):
+    coef.append ( coefficient[j] )
+    expo.append ( exponent[j] )
+  ezfio.set_ao_basis_ao_coef(coef)
+  ezfio.set_ao_basis_ao_expo(expo)
+  ezfio.set_ao_basis_ao_basis("Read by resultsFile")
+
+
 # MO 
   MoTag = res.determinants_mo_type
   ezfio.set_mo_basis_mo_label('Orthonormalized')
   MO_type = MoTag
-  allMOs = res.uncontracted_mo_sets[MO_type]
+  allMOs = res.mo_sets[MO_type]
 
 
+  try:
     closed = [ (allMOs[i].eigenvalue,i) for i  in res.closed_mos ]
     active = [ (allMOs[i].eigenvalue,i) for i  in res.active_mos ]
     virtual =[ (allMOs[i].eigenvalue,i) for i  in res.virtual_mos ]
+  except:
+    closed = []
+    virtual = []
+    active = [ (allMOs[i].eigenvalue,i) for i in range(len(allMOs)) ]
 
 # closed.sort()
 # active.sort()
@@ -111,117 +163,6 @@ def write_ezfioFile(res,filename):
   while len(MoMatrix) < len(MOs[0].vector)**2:
     MoMatrix.append(0.)
 
-  ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
-  ezfio.set_mo_basis_mo_occ(OccNum)
-
-
-  res.clean_contractions()
-  # AO Basis
-  import string
-  at = []
-  num_prim = []
-  magnetic_number = []
-  angular_number = []
-  power_x = []
-  power_y = []
-  power_z = []
-  coefficient = []
-  exponent = []
-  res.convert_to_cartesian()
-  for b in res.basis:
-    c = b.center
-    for i,atom in enumerate(res.geometry):
-      if atom.coord == c:
-         at.append(i+1)
-    num_prim.append(len(b.prim))
-    s = b.sym
-    power_x.append( string.count(s,"x") )
-    power_y.append( string.count(s,"y") )
-    power_z.append( string.count(s,"z") )
-    coefficient.append(  b.coef )
-    exponent.append( [ p.expo for p in b.prim ] )
-  ezfio.set_ao_basis_ao_num(len(res.basis))
-  ezfio.set_ao_basis_ao_nucl(at)
-  ezfio.set_ao_basis_ao_prim_num(num_prim)
-  ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
-  prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
-  len_res_basis = len(res.basis)
-  for i in range(len(res.basis)):
-    coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
-    exponent[i]    += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
-  coefficient = reduce(lambda x, y: x+y, coefficient, [])
-  exponent = reduce(lambda x, y: x+y, exponent, [])
-  coef = []
-  expo = []
-  for i in range(prim_num_max):
-   for j in range(i,len(coefficient),prim_num_max):
-    coef.append ( coefficient[j] )
-    expo.append ( exponent[j] )
-  ezfio.set_ao_basis_ao_coef(coef)
-  ezfio.set_ao_basis_ao_expo(expo)
-  ezfio.set_ao_basis_ao_basis("Read by resultsFile")
-
-# Apply threshold to determinants
-  if len(res.determinants) == 1:
-    sorted_determinants = [ (-1.,1.,res.determinants[0]) ]
-  else:
-    sorted_determinants = []
-    for i,j in zip(res.det_coefficients[0],res.determinants):
-      sorted_determinants.append((-abs(i),i,j))
-  sorted_determinants.sort()
-  norm = 0.0
-  for length, (a,b,c) in enumerate(sorted_determinants):
-    if -a < det_threshold:
-      length -=1
-      break
-    norm += a**2
-  norm = sqrt(norm)
-  length += 1
-  for i in xrange(length):
-    a = sorted_determinants[i]
-    sorted_determinants[i] = (a[0],a[1]/norm,a[2])
-  sorted_determinants = sorted_determinants[:length]
-
-# MOs
-  mo_tot_num = len(res.mo_sets[MoTag])
-  closed_mos = res.closed_mos
-  active_mos = res.active_mos
-  virtual_mos = res.virtual_mos
-  to_remove = []
-  to_add = []
-  for i in active_mos:
-    found = False
-    for (a,b,c) in sorted_determinants:
-      if i in c['alpha']+c['beta']:
-        found = True
-        break
-    if not found:
-      to_remove.append(i)
-      to_add.append(i)
-  virtual_mos = to_add + virtual_mos
-  for i in active_mos:
-    always = True
-    for (a,b,c) in sorted_determinants:
-      if not (i in c['alpha'] and i in c['beta']):
-        always = False
-        break
-    if always:
-      to_remove.append(i)
-      closed_mos.append(i)
-  for i in to_remove:
-    active_mos.remove(i)
-
-
-  MOindices = closed_mos + active_mos + virtual_mos
-  while len(MOindices) < mo_tot_num:
-    MOindices.append(len(MOindices))
-  MOmap = list(MOindices)
-  for i in range(len(MOindices)):
-    MOmap[i] = MOindices.index(i)
-
-
-  ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
-
   mo = []
   for i in MOindices:
     mo.append(res.mo_sets[MoTag][i])
@@ -235,34 +176,10 @@ def write_ezfioFile(res,filename):
       mo.append(newmo)
   Energies  = [ m.eigenvalue for m in mo ]
   
-  if res.occ_num is not None:
+  ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
-    OccNum    = []
-    for i in MOindices:
-      OccNum.append(res.occ_num[MoTag][i])
-
-    while len(OccNum) < mo_tot_num:
-      OccNum.append(0.)
   ezfio.set_mo_basis_mo_occ(OccNum)
-
-  cls = [ "v" for i in mo ]
-  for i in closed_mos:
-    cls[MOmap[i]] = 'c'
-  for i in active_mos:
-    cls[MOmap[i]] = 'a'
-
-  sym0 = [ i.sym for i in res.mo_sets[MoTag] ]
-  sym  = [ i.sym for i in res.mo_sets[MoTag] ]
-  for i in xrange(len(sym)):
-    sym[MOmap[i]] = sym0[i]
-
-  MoMatrix = []
-  for m in mo:
-     for coef in m.vector:
-         MoMatrix.append(coef)
-  while len(MoMatrix) < len(mo[0].vector)**2:
-    MoMatrix.append(0.)
   ezfio.set_mo_basis_mo_coef(MoMatrix)
-  del MoMatrix
+
 
 
 

src/BiInts/map_integrals.irp.f

@@ -368,11 +368,11 @@ subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map)
   enddo
 
   logical :: integral_is_in_map
-  if (cache_key_kind == 8) then
+  if (key_kind == 8) then
     call i8radix_sort(hash,iorder,kk,-1)
-  else if (cache_key_kind == 4) then
+  else if (key_kind == 4) then
     call iradix_sort(hash,iorder,kk,-1)
-  else if (cache_key_kind == 2) then
+  else if (key_kind == 2) then
     call i2radix_sort(hash,iorder,kk,-1)
   endif
 

src/Bitmask/bitmasks.irp.f

@@ -123,7 +123,6 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
 
  call ezfio_has_bitmasks_generators(exists)
  if (exists) then
-   print*,'EXIST !!'
    call ezfio_get_bitmasks_generators(generators_bitmask)
  else
    integer :: k, ispin
@@ -181,7 +180,6 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
  PROVIDE ezfio_filename
 
  call ezfio_has_bitmasks_cas(exists)
- print*,'exists = ',exists
  if (exists) then
    call ezfio_get_bitmasks_cas(cas_bitmask)
  else

src/CAS_SD/README.rst

@@ -2,4 +2,8 @@
 CAS_SD_selected Module
 ======================
 
-Selected CAS + SD module
+Selected CAS + SD module.
+
+1) Set the different MO classes using the ``qp_set_mo_class`` command
+2) Run the selected CAS+SD program
+

src/CAS_SD/cas_sd.irp.f

@@ -11,12 +11,12 @@ program full_ci
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
-  if (N_det > n_det_max_fci) then
+  if (N_det > n_det_max_cas_sd) then
     call diagonalize_CI
     call save_wavefunction
     psi_det = psi_det_sorted
     psi_coef = psi_coef_sorted
-    N_det = n_det_max_fci
+    N_det = n_det_max_cas_sd
     soft_touch N_det psi_det psi_coef
     call diagonalize_CI
     call save_wavefunction
@@ -28,17 +28,17 @@ program full_ci
     print *,  '-----'
   endif
 
-  do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+  do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
     call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
     PROVIDE  psi_det_sorted
 
-    if (N_det > n_det_max_fci) then
+    if (N_det > n_det_max_cas_sd) then
        psi_det = psi_det_sorted
        psi_coef = psi_coef_sorted
-       N_det = n_det_max_fci
+       N_det = n_det_max_cas_sd
        soft_touch N_det psi_det psi_coef
     endif
     call diagonalize_CI

src/CAS_SD/cas_sd_selected.irp.f

@@ -11,12 +11,12 @@ program full_ci
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
-  if (N_det > n_det_max_fci) then
+  if (N_det > n_det_max_cas_sd) then
     call diagonalize_CI
     call save_wavefunction
     psi_det = psi_det_sorted
     psi_coef = psi_coef_sorted
-    N_det = n_det_max_fci
+    N_det = n_det_max_cas_sd
     soft_touch N_det psi_det psi_coef
     call diagonalize_CI
     call save_wavefunction
@@ -28,17 +28,17 @@ program full_ci
     print *,  '-----'
   endif
 
-  do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+  do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
     call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
     PROVIDE  psi_det_sorted
 
-    if (N_det > n_det_max_fci) then
+    if (N_det > n_det_max_cas_sd) then
        psi_det = psi_det_sorted
        psi_coef = psi_coef_sorted
-       N_det = n_det_max_fci
+       N_det = n_det_max_cas_sd
        soft_touch N_det psi_det psi_coef
     endif
     call diagonalize_CI

src/Dets/H_apply_template.f

@@ -1,4 +1,4 @@
-subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc $parameters )
+subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
   use omp_lib
   use bitmasks
   implicit none
@@ -14,7 +14,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   integer(bit_kind),allocatable  :: keys_out(:,:,:)
   integer(bit_kind), intent(in)  :: hole_1(N_int,2), particl_1(N_int,2)
   integer(bit_kind), intent(in)  :: hole_2(N_int,2), particl_2(N_int,2)
-  integer, intent(in)            :: iproc
+  integer, intent(in)            :: iproc_in
   integer(bit_kind), allocatable :: hole_save(:,:)
   integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
   integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
@@ -30,6 +30,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   integer, allocatable           :: ia_ja_pairs(:,:,:)
   integer, allocatable           :: ib_jb_pairs(:,:)
   double precision               :: diag_H_mat_elem
+  integer                        :: iproc
   integer(omp_lock_kind), save   :: lck, ifirst=0
   if (ifirst == 0) then
 !$    call omp_init_lock(lck)
@@ -38,12 +39,13 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   
   logical :: check_double_excitation 
   check_double_excitation = .True.
-
+  iproc = iproc_in
 
 
   $initialization
   
   $omp_parallel
+!$ iproc = omp_get_thread_num()
   allocate (keys_out(N_int,2,size_max), hole_save(N_int,2),          &
       key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
       particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2),    &
@@ -248,7 +250,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   $finalization
 end
 
-subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $parameters )
+subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $parameters )
   use omp_lib
   use bitmasks
   implicit none
@@ -262,7 +264,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
   integer          ,intent(in)   :: i_generator
   integer(bit_kind),intent(in)   :: key_in(N_int,2)
   integer(bit_kind),intent(in)   :: hole_1(N_int,2), particl_1(N_int,2)
-  integer, intent(in)            :: iproc
+  integer, intent(in)            :: iproc_in
   integer(bit_kind),allocatable  :: keys_out(:,:,:)
   integer(bit_kind),allocatable  :: hole_save(:,:)
   integer(bit_kind),allocatable  :: key(:,:),hole(:,:), particle(:,:)
@@ -281,8 +283,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
   logical, allocatable           :: array_pairs(:,:)
   double precision               :: diag_H_mat_elem
   integer(omp_lock_kind), save   :: lck, ifirst=0
+  integer                        :: iproc
 
   logical :: check_double_excitation 
+  iproc = iproc_in
+
   check_double_excitation = .True.
   $check_double_excitation
 
@@ -295,6 +300,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
   $initialization
   
   $omp_parallel
+!$ iproc = omp_get_thread_num()
   allocate (keys_out(N_int,2,size_max), hole_save(N_int,2),          &
       key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
       particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2),    &
@@ -396,7 +402,8 @@ subroutine $subroutine($params_main)
   integer                        :: iproc
 
   $initialization
-  PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map
+  PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
+
   
   nmax = mod( N_det_generators,nproc )
  
@@ -406,6 +413,7 @@ subroutine $subroutine($params_main)
 
   call wall_time(wall_0)
 
+  iproc = 0
   allocate( mask(N_int,2,6) )
   do i_generator=1,nmax
 
@@ -443,12 +451,12 @@ subroutine $subroutine($params_main)
      call $subroutine_diexc(psi_det_generators(1,1,i_generator),      &
          mask(1,1,d_hole1), mask(1,1,d_part1),                        &
          mask(1,1,d_hole2), mask(1,1,d_part2),                        &
-         i_generator, 0 $params_post)
+         i_generator, iproc $params_post)
     endif
     if($do_mono_excitations)then
      call $subroutine_monoexc(psi_det_generators(1,1,i_generator),    &
          mask(1,1,s_hole ), mask(1,1,s_part ),                        &
-         i_generator, 0 $params_post)
+         i_generator, iproc $params_post)
     endif
     call wall_time(wall_1)
     $printout_always
@@ -463,7 +471,6 @@ subroutine $subroutine($params_main)
   !$OMP PARALLEL DEFAULT(SHARED) &
   !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc) 
   call wall_time(wall_0)
-  iproc = 0
   !$ iproc = omp_get_thread_num()
   allocate( mask(N_int,2,6) )
   !$OMP DO SCHEDULE(dynamic,1)

src/Full_CI/EZFIO.cfg

@@ -1,42 +1,42 @@
 [N_det_max_fci]
 type: Det_number_max
 doc: Max number of determinants in the wave function
-interface: output
+interface: input
 default: 10000
 
 [N_det_max_fci_property]
 type: Det_number_max
 doc: Max number of determinants in the wave function when you select for a given property
-interface: output
+interface: input
 default: 10000
 
 [do_pt2_end]
 type: logical
 doc: If true, compute the PT2 at the end of the selection
-interface: output
+interface: input
 default: true
 
 [PT2_max]
 type: PT2_energy
 doc: The selection process stops when the largest PT2 (for all the state is lower
      than pt2_max in absolute value
-interface: output
+interface: input
 default: 0.0001
 
 [var_pt2_ratio]
 type: Normalized_float
 doc: The selection process stops when the energy ratio variational/(variational+PT2)
      is equal to var_pt2_ratio
-interface: output
+interface: input
 default: 0.75
 
 [energy]
 type: double precision
 doc: "Calculated Full CI energy"
-interface: input
+interface: output
 
 [energy_pt2]
 type: double precision
 doc: "Calculated Full CI energy"
-interface: input
+interface: output
 

src/Generators_CAS/generators.irp.f

@@ -62,7 +62,6 @@ END_PROVIDER
         psi_det_generators(k,2,m) = psi_det(k,2,i)
       enddo
       psi_coef_generators(m,:) = psi_coef(m,:)
-!     call debug_det(psi_det_generators(1,1,m),N_int)
     endif
   enddo
   

src/MRCC/NEEDED_MODULES

@@ -1,2 +1,2 @@
-AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
+AOs BiInts Bitmask CAS_SD Dets Electrons Ezfio_files Generators_CAS Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
 

src/NEEDED_MODULES

@@ -1 +1 @@
-AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected MRCC
+AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC

src/Utils/LinearAlgebra.irp.f

@@ -451,3 +451,6 @@ subroutine set_zero_extra_diag(i1,i2,matrix,lda,m)
 
 
 end
+
+
+