Lots of minor fixes
This commit is contained in:
parent
dd1a51af63
commit
102bbb0b4f
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@ -32,6 +32,12 @@ full_ci
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do_pt2_end True
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var_pt2_ratio 0.75
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cas_sd
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n_det_max_cas_sd 100000
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pt2_max 1.e-4
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do_pt2_end True
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var_pt2_ratio 0.75
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all_singles
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n_det_max_fci 50000
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pt2_max 1.e-8
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@ -176,7 +176,7 @@ def get_dict_config_file(config_file_path, module_lower):
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d[pvd][option] = d_default[option]
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# If interface is output we need a default value information
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if d[pvd]["interface"] == "output":
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if d[pvd]["interface"] == "input":
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try:
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d[pvd]["default"] = config_file.get(section, "default")
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except ConfigParser.NoOptionError:
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@ -210,8 +210,8 @@ def create_ezfio_provider(dict_ezfio_cfg):
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ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
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ez_p.set_ezfio_name(dict_info['ezfio_name'])
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ez_p.set_default(dict_info['default'])
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ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
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dict_code_provider[provider_name] = str(ez_p)
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return dict_code_provider
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@ -239,7 +239,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
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"! from file {0}/EZFIO.cfg\n".format(path_head) + \
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"\n"
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for provider_name, code in dict_code_provider.iteritems():
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output += code + "\n"
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output += str(code) + "\n"
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if output != old_output:
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with open(path, "w") as f:
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@ -112,16 +112,19 @@ END_PROVIDER
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break
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v = buffer[1]
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name = self.name
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true = True
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false= False
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try:
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v_eval = eval(v)
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except:
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v = "call ezfio_get_%(v)s(%(name)s)"%locals()
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else:
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if type(v_eval) == bool:
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v = '.%s.'%(v)
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elif type(v_eval) == float:
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v = v.replace('e','d')
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v = v.replace('E','D')
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v = "%(name)s = %(v)s"%locals()
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except:
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v = "call ezfio_get_%(v)s(%(name)s)"%locals()
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self.default = v
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@ -53,7 +53,7 @@ class H_apply(object):
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!$OMP N_elec_in_key_hole_2,ia_ja_pairs) &
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!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP elec_alpha_num,i_generator)"""
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!$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
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s["omp_end_parallel"] = "!$OMP END PARALLEL"
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s["omp_master"] = "!$OMP MASTER"
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s["omp_end_master"] = "!$OMP END MASTER"
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@ -53,16 +53,68 @@ def write_ezfioFile(res,filename):
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basis = res.uncontracted_basis
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geom = res.geometry
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res.clean_contractions()
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# AO Basis
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import string
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at = []
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num_prim = []
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magnetic_number = []
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angular_number = []
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power_x = []
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power_y = []
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power_z = []
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coefficient = []
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exponent = []
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res.convert_to_cartesian()
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for b in res.basis:
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c = b.center
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for i,atom in enumerate(res.geometry):
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if atom.coord == c:
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at.append(i+1)
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num_prim.append(len(b.prim))
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s = b.sym
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power_x.append( string.count(s,"x") )
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power_y.append( string.count(s,"y") )
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power_z.append( string.count(s,"z") )
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coefficient.append( b.coef )
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exponent.append( [ p.expo for p in b.prim ] )
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ezfio.set_ao_basis_ao_num(len(res.basis))
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ezfio.set_ao_basis_ao_nucl(at)
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ezfio.set_ao_basis_ao_prim_num(num_prim)
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ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
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prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
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len_res_basis = len(res.basis)
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for i in range(len(res.basis)):
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coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
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exponent[i] += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
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coefficient = reduce(lambda x, y: x+y, coefficient, [])
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exponent = reduce(lambda x, y: x+y, exponent, [])
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coef = []
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expo = []
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for i in range(prim_num_max):
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for j in range(i,len(coefficient),prim_num_max):
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coef.append ( coefficient[j] )
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expo.append ( exponent[j] )
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ezfio.set_ao_basis_ao_coef(coef)
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ezfio.set_ao_basis_ao_expo(expo)
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ezfio.set_ao_basis_ao_basis("Read by resultsFile")
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# MO
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MoTag = res.determinants_mo_type
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ezfio.set_mo_basis_mo_label('Orthonormalized')
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MO_type = MoTag
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allMOs = res.uncontracted_mo_sets[MO_type]
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allMOs = res.mo_sets[MO_type]
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closed = [ (allMOs[i].eigenvalue,i) for i in res.closed_mos ]
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active = [ (allMOs[i].eigenvalue,i) for i in res.active_mos ]
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virtual =[ (allMOs[i].eigenvalue,i) for i in res.virtual_mos ]
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try:
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closed = [ (allMOs[i].eigenvalue,i) for i in res.closed_mos ]
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active = [ (allMOs[i].eigenvalue,i) for i in res.active_mos ]
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virtual =[ (allMOs[i].eigenvalue,i) for i in res.virtual_mos ]
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except:
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closed = []
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virtual = []
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active = [ (allMOs[i].eigenvalue,i) for i in range(len(allMOs)) ]
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# closed.sort()
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# active.sort()
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@ -111,117 +163,6 @@ def write_ezfioFile(res,filename):
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while len(MoMatrix) < len(MOs[0].vector)**2:
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MoMatrix.append(0.)
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ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
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ezfio.set_mo_basis_mo_occ(OccNum)
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res.clean_contractions()
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# AO Basis
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import string
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at = []
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num_prim = []
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magnetic_number = []
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angular_number = []
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power_x = []
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power_y = []
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power_z = []
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coefficient = []
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exponent = []
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res.convert_to_cartesian()
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for b in res.basis:
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c = b.center
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for i,atom in enumerate(res.geometry):
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if atom.coord == c:
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at.append(i+1)
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num_prim.append(len(b.prim))
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s = b.sym
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power_x.append( string.count(s,"x") )
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power_y.append( string.count(s,"y") )
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power_z.append( string.count(s,"z") )
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coefficient.append( b.coef )
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exponent.append( [ p.expo for p in b.prim ] )
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ezfio.set_ao_basis_ao_num(len(res.basis))
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ezfio.set_ao_basis_ao_nucl(at)
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ezfio.set_ao_basis_ao_prim_num(num_prim)
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ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
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prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
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len_res_basis = len(res.basis)
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for i in range(len(res.basis)):
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coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
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exponent[i] += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
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coefficient = reduce(lambda x, y: x+y, coefficient, [])
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exponent = reduce(lambda x, y: x+y, exponent, [])
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coef = []
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expo = []
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for i in range(prim_num_max):
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for j in range(i,len(coefficient),prim_num_max):
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coef.append ( coefficient[j] )
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expo.append ( exponent[j] )
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ezfio.set_ao_basis_ao_coef(coef)
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ezfio.set_ao_basis_ao_expo(expo)
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ezfio.set_ao_basis_ao_basis("Read by resultsFile")
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# Apply threshold to determinants
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if len(res.determinants) == 1:
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sorted_determinants = [ (-1.,1.,res.determinants[0]) ]
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else:
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sorted_determinants = []
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for i,j in zip(res.det_coefficients[0],res.determinants):
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sorted_determinants.append((-abs(i),i,j))
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sorted_determinants.sort()
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norm = 0.0
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for length, (a,b,c) in enumerate(sorted_determinants):
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if -a < det_threshold:
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length -=1
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break
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norm += a**2
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norm = sqrt(norm)
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length += 1
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for i in xrange(length):
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a = sorted_determinants[i]
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sorted_determinants[i] = (a[0],a[1]/norm,a[2])
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sorted_determinants = sorted_determinants[:length]
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# MOs
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mo_tot_num = len(res.mo_sets[MoTag])
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closed_mos = res.closed_mos
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active_mos = res.active_mos
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virtual_mos = res.virtual_mos
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to_remove = []
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to_add = []
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for i in active_mos:
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found = False
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for (a,b,c) in sorted_determinants:
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if i in c['alpha']+c['beta']:
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found = True
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break
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if not found:
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to_remove.append(i)
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to_add.append(i)
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virtual_mos = to_add + virtual_mos
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for i in active_mos:
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always = True
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for (a,b,c) in sorted_determinants:
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if not (i in c['alpha'] and i in c['beta']):
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always = False
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break
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if always:
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to_remove.append(i)
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closed_mos.append(i)
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for i in to_remove:
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active_mos.remove(i)
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MOindices = closed_mos + active_mos + virtual_mos
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while len(MOindices) < mo_tot_num:
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MOindices.append(len(MOindices))
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MOmap = list(MOindices)
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for i in range(len(MOindices)):
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MOmap[i] = MOindices.index(i)
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ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
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mo = []
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for i in MOindices:
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mo.append(res.mo_sets[MoTag][i])
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@ -234,35 +175,11 @@ def write_ezfioFile(res,filename):
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while len(mo) < mo_tot_num:
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mo.append(newmo)
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Energies = [ m.eigenvalue for m in mo ]
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if res.occ_num is not None:
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OccNum = []
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for i in MOindices:
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OccNum.append(res.occ_num[MoTag][i])
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while len(OccNum) < mo_tot_num:
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OccNum.append(0.)
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ezfio.set_mo_basis_mo_occ(OccNum)
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cls = [ "v" for i in mo ]
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for i in closed_mos:
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cls[MOmap[i]] = 'c'
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for i in active_mos:
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cls[MOmap[i]] = 'a'
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sym0 = [ i.sym for i in res.mo_sets[MoTag] ]
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sym = [ i.sym for i in res.mo_sets[MoTag] ]
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for i in xrange(len(sym)):
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sym[MOmap[i]] = sym0[i]
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MoMatrix = []
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for m in mo:
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for coef in m.vector:
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MoMatrix.append(coef)
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while len(MoMatrix) < len(mo[0].vector)**2:
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MoMatrix.append(0.)
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ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
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ezfio.set_mo_basis_mo_occ(OccNum)
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ezfio.set_mo_basis_mo_coef(MoMatrix)
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del MoMatrix
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@ -368,11 +368,11 @@ subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map)
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enddo
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logical :: integral_is_in_map
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if (cache_key_kind == 8) then
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if (key_kind == 8) then
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call i8radix_sort(hash,iorder,kk,-1)
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else if (cache_key_kind == 4) then
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else if (key_kind == 4) then
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call iradix_sort(hash,iorder,kk,-1)
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else if (cache_key_kind == 2) then
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else if (key_kind == 2) then
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call i2radix_sort(hash,iorder,kk,-1)
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endif
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@ -123,7 +123,6 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
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call ezfio_has_bitmasks_generators(exists)
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if (exists) then
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print*,'EXIST !!'
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call ezfio_get_bitmasks_generators(generators_bitmask)
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else
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integer :: k, ispin
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@ -181,7 +180,6 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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PROVIDE ezfio_filename
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call ezfio_has_bitmasks_cas(exists)
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print*,'exists = ',exists
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if (exists) then
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call ezfio_get_bitmasks_cas(cas_bitmask)
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else
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@ -2,4 +2,8 @@
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CAS_SD_selected Module
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======================
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Selected CAS + SD module
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Selected CAS + SD module.
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1) Set the different MO classes using the ``qp_set_mo_class`` command
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2) Run the selected CAS+SD program
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@ -11,12 +11,12 @@ program full_ci
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > n_det_max_fci) then
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if (N_det > n_det_max_cas_sd) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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N_det = n_det_max_cas_sd
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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@ -28,17 +28,17 @@ program full_ci
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print *, '-----'
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endif
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do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > n_det_max_fci) then
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if (N_det > n_det_max_cas_sd) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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N_det = n_det_max_cas_sd
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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@ -11,12 +11,12 @@ program full_ci
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > n_det_max_fci) then
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if (N_det > n_det_max_cas_sd) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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N_det = n_det_max_cas_sd
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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@ -28,17 +28,17 @@ program full_ci
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print *, '-----'
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endif
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do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > n_det_max_fci) then
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if (N_det > n_det_max_cas_sd) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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N_det = n_det_max_cas_sd
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||||
soft_touch N_det psi_det psi_coef
|
||||
endif
|
||||
call diagonalize_CI
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -451,3 +451,6 @@ subroutine set_zero_extra_diag(i1,i2,matrix,lda,m)
|
|||
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue