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https://github.com/LCPQ/quantum_package
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Transform +/- -> 10
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@ -24,7 +24,6 @@ python:
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script:
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script:
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- ./configure --production ./config/gfortran.cfg
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- ./configure --production ./config/gfortran.cfg
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- source ./quantum_package.rc ; cd tests ; bats bats/qp.bats
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- source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
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- source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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@ -18,9 +18,9 @@ type keyword =
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| Mo_basis
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| Mo_basis
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| Nuclei
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| Nuclei
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| Determinants
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| Determinants
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| Integrals_bielec
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| Pseudo
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| Perturbation
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| Perturbation
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| Pseudo
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| Integrals_bielec
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| Properties
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| Properties
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| Hartree_fock
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| Hartree_fock
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;;
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;;
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@ -33,9 +33,9 @@ let keyword_to_string = function
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| Mo_basis -> "MO basis"
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| Mo_basis -> "MO basis"
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| Nuclei -> "Molecule"
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| Nuclei -> "Molecule"
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| Determinants -> "Determinants"
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| Determinants -> "Determinants"
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| Integrals_bielec -> "Integrals_bielec"
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| Pseudo -> "Pseudo"
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| Perturbation -> "Perturbation"
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| Perturbation -> "Perturbation"
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| Pseudo -> "Pseudo"
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| Integrals_bielec -> "Integrals_bielec"
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| Properties -> "Properties"
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| Properties -> "Properties"
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| Hartree_fock -> "Hartree_fock"
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| Hartree_fock -> "Hartree_fock"
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;;
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;;
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@ -88,12 +88,12 @@ let get s =
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f Determinants_by_hand.(read, to_rst)
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f Determinants_by_hand.(read, to_rst)
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| Determinants ->
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| Determinants ->
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f Determinants.(read, to_rst)
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f Determinants.(read, to_rst)
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| Integrals_bielec ->
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f Integrals_bielec.(read, to_rst)
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| Pseudo ->
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f Pseudo.(read, to_rst)
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| Perturbation ->
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| Perturbation ->
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f Perturbation.(read, to_rst)
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f Perturbation.(read, to_rst)
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| Pseudo ->
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f Pseudo.(read, to_rst)
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| Integrals_bielec ->
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f Integrals_bielec.(read, to_rst)
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| Properties ->
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| Properties ->
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f Properties.(read, to_rst)
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f Properties.(read, to_rst)
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| Hartree_fock ->
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| Hartree_fock ->
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@ -136,9 +136,9 @@ let set str s =
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let open Input in
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let open Input in
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match s with
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match s with
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| Determinants -> write Determinants.(of_rst, write) s
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| Determinants -> write Determinants.(of_rst, write) s
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| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
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| Pseudo -> write Pseudo.(of_rst, write) s
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| Perturbation -> write Perturbation.(of_rst, write) s
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| Perturbation -> write Perturbation.(of_rst, write) s
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| Pseudo -> write Pseudo.(of_rst, write) s
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| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
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| Properties -> write Properties.(of_rst, write) s
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| Properties -> write Properties.(of_rst, write) s
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| Hartree_fock -> write Hartree_fock.(of_rst, write) s
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| Hartree_fock -> write Hartree_fock.(of_rst, write) s
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| Electrons -> write Electrons.(of_rst, write) s
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| Electrons -> write Electrons.(of_rst, write) s
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@ -189,9 +189,9 @@ let run check_only ezfio_filename =
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Ao_basis;
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Ao_basis;
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Electrons ;
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Electrons ;
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Determinants ;
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Determinants ;
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Integrals_bielec ;
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Pseudo ;
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Perturbation ;
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Perturbation ;
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Pseudo ;
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Integrals_bielec ;
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Properties ;
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Properties ;
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Hartree_fock ;
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Hartree_fock ;
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Mo_basis;
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Mo_basis;
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@ -35,7 +35,26 @@ let mo () =
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|> print_endline
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|> print_endline
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let psi_det () =
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let ezfio_filename =
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Sys.argv.(1)
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in
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if (not (Sys.file_exists_exn ezfio_filename)) then
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failwith "Error reading EZFIO file";
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Ezfio.set_file ezfio_filename;
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let psi_det =
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match Input.Determinants_by_hand.read () with
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| Some psi_det -> psi_det
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| _ -> failwith "Error reading the mo set"
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in
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Input.Determinants_by_hand.to_rst psi_det
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|> Rst_string.to_string
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|> print_endline
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let () =
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let () =
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basis ();
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basis ();
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mo ()
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mo ();
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psi_det ();
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@ -17,7 +17,7 @@ ezfio.set_file(ezfio_path)
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do_pseudo = ezfio.get_pseudo_do_pseudo()
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do_pseudo = ezfio.get_pseudo_do_pseudo()
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if do_pseudo:
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if do_pseudo:
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print "do_pseudo True"
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print "do_pseudo True"
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zcore = ezfio.get_pseudo_nucl_charge_remove()
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print "The charge of nucl will be decreasced for taking into acount the pseudo potentiel"
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else:
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else:
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print "do_pseudo False"
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print "do_pseudo False"
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@ -68,11 +68,7 @@ print "nucl_num", len(l_label)
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print "Atomic coord in Bohr"
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print "Atomic coord in Bohr"
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for i, t in enumerate(zip(l_label, l_charge, l_coord_str)):
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for i, t in enumerate(zip(l_label, l_charge, l_coord_str)):
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try:
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print list_to_string(t)
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l = (t[0], t[1] + zcore[i], t[2])
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except NameError:
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l = t
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print list_to_string(l)
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#
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#
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# Call externet process to get the sysmetry
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# Call externet process to get the sysmetry
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@ -83,7 +79,8 @@ process = subprocess.Popen(
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stdout=subprocess.PIPE)
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stdout=subprocess.PIPE)
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out, err = process.communicate()
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out, err = process.communicate()
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basis_raw, sym_raw, _= out.split("\n\n\n")
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print len(out.split("\n\n\n"))
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basis_raw, sym_raw, _ , det_raw, _ = out.split("\n\n\n")
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# _ __
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# _ __
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# |_) _. _ o _ (_ _ _|_
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# |_) _. _ o _ (_ _ _|_
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@ -175,6 +172,9 @@ def get_nb_permutation(str_):
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def order_l_l_sym(l_l_sym):
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def order_l_l_sym(l_l_sym):
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l_order_mo = [i for i,_ in enumerate(l_l_sym)]
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n = 1
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n = 1
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for i in range(len(l_l_sym)):
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for i in range(len(l_l_sym)):
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if n != 1:
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if n != 1:
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@ -184,11 +184,11 @@ def order_l_l_sym(l_l_sym):
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l = l_l_sym[i]
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l = l_l_sym[i]
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n = get_nb_permutation(l[2])
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n = get_nb_permutation(l[2])
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l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
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l_l_sym[i:i + n], l_order_mo[i:i+n] = zip(*sorted(zip(l_l_sym[i:i + n],l_order_mo[i:i+n]),
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key=lambda x: x[2],
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key=lambda x: x[0][2],
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cmp=compare_gamess_style)
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cmp=compare_gamess_style))
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return l_l_sym
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return l_l_sym, l_order_mo
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#==========================
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#==========================
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@ -197,8 +197,13 @@ def order_l_l_sym(l_l_sym):
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l_sym_without_header = sym_raw.split("\n")[3:-2]
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l_sym_without_header = sym_raw.split("\n")[3:-2]
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l_l_sym_raw = [i.split() for i in l_sym_without_header]
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l_l_sym_raw = [i.split() for i in l_sym_without_header]
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print len(l_l_sym_raw)
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l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
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l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
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l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
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print len(l_l_sym_expend_sym)
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l_l_sym_ordered, l_order_mo = order_l_l_sym(l_l_sym_expend_sym)
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#========
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#========
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#MO COEF
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#MO COEF
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@ -305,8 +310,8 @@ if do_pseudo:
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if l_dump:
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if l_dump:
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l_str.append(l_dump)
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l_str.append(l_dump)
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str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE"
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str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE -1 AND LMAX {2} ARE"
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print str_.format(a, i + 1, int(zcore[i]), int(len(l_str) - 1))
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print str_.format(a, i + 1, int(len(l_str) - 1))
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for i, l in enumerate(l_str):
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for i, l in enumerate(l_str):
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str_ = "FOR L= {0} COEFF N ZETA"
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str_ = "FOR L= {0} COEFF N ZETA"
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@ -314,8 +319,7 @@ if do_pseudo:
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for ii, ll in enumerate(l):
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for ii, ll in enumerate(l):
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print " ", ii + 1, ll
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print " ", ii + 1, ll
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str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
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str_ = "THE ECP RUN REMOVES -1 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
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print str_.format(sum(zcore))
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print "END_PSEUDO"
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print "END_PSEUDO"
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# _
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# _
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@ -329,31 +333,29 @@ print "mo_num", mo_num
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print "det_num", n_det
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print "det_num", n_det
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print ""
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print ""
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psi_det = ezfio.get_determinants_psi_det()
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psi_coef = ezfio.get_determinants_psi_coef()[0]
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for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det):
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print c
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bin_det = ""
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token = "Determinants ::"
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for i,int_det in enumerate(l_det_bit_alpha):
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pos = det_raw.rfind(token) + len(token)
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bin_det_raw = "{0:b}".format(int_det)[::-1]
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if mo_num - 64*(i+1) > 0:
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bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
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else:
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bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
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print bin_det
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d_rep={"+":"1","-":"0"}
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bin_det = ""
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det_without_header = det_raw[pos+2::]
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for i,int_det in enumerate(l_det_bit_beta):
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bin_det_raw = "{0:b}".format(int_det)[::-1]
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if mo_num - 64*(i+1) > 0:
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bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
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else:
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bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
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print bin_det
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for line_raw in det_without_header.split("\n"):
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print ""
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line = line_raw
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if line_raw:
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try:
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float(line)
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except ValueError:
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print line_raw.strip(), len(line_raw.strip())
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print l_order_mo, len(l_order_mo)
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line_order = [line_raw[i] for i in l_order_mo]
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line= "".join([d_rep[x] if x in d_rep else x for x in line_order])
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print line
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print "END_DET"
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print "END_DET"
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@ -38,6 +38,7 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
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LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
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LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
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EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a")
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EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a")
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ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " " + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
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ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " " + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
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INT_LIB = "/home/razoa/libint/libint-2.1.0-beta2/lib/.libs/libint2.a"
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ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
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ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
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header = r"""#
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header = r"""#
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@ -96,7 +97,8 @@ def ninja_create_env_variable(pwd_config_file):
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l_string.append(str_)
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l_string.append(str_)
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lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
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lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
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l_string.append("LIB = {0} {1} {2} {3}".format(LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB))
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str_lib = " ".join([LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB, INT_LIB])
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l_string.append("LIB = {0} ".format(str_lib))
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l_string.append("")
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l_string.append("")
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@ -387,6 +389,8 @@ def get_l_file_for_module(path_module):
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l_src.append(f)
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l_src.append(f)
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obj = '{0}.o'.format(os.path.splitext(f)[0])
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obj = '{0}.o'.format(os.path.splitext(f)[0])
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l_obj.append(obj)
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l_obj.append(obj)
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elif f.lower().endswith(".o"):
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l_obj.append(join(path_module.abs, f))
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elif f == "EZFIO.cfg":
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elif f == "EZFIO.cfg":
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l_depend.append(join(path_module.abs, "ezfio_interface.irp.f"))
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l_depend.append(join(path_module.abs, "ezfio_interface.irp.f"))
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@ -54,6 +54,13 @@ END_PROVIDER
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ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
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ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
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enddo
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enddo
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enddo
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enddo
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! do i=1,ao_num
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! do j=1,ao_prim_num(i)
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! ao_coef_normalized(i,j) = ao_coef(i,j)
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! enddo
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! enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
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BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
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@ -72,8 +79,8 @@ END_PROVIDER
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d(j,1) = ao_expo(i,j)
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d(j,1) = ao_expo(i,j)
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d(j,2) = ao_coef_normalized(i,j)
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d(j,2) = ao_coef_normalized(i,j)
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enddo
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enddo
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call dsort(d(1,1),iorder,ao_prim_num(i))
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! call dsort(d(1,1),iorder,ao_prim_num(i))
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call dset_order(d(1,2),iorder,ao_prim_num(i))
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! call dset_order(d(1,2),iorder,ao_prim_num(i))
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do j=1,ao_prim_num(i)
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do j=1,ao_prim_num(i)
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ao_expo_ordered(i,j) = d(j,1)
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ao_expo_ordered(i,j) = d(j,1)
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ao_coef_normalized_ordered(i,j) = d(j,2)
|
ao_coef_normalized_ordered(i,j) = d(j,2)
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||||||
|
@ -4,6 +4,12 @@ double precision function ao_bielec_integral(i,j,k,l)
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! integral of the AO basis <ik|jl> or (ij|kl)
|
! integral of the AO basis <ik|jl> or (ij|kl)
|
||||||
! i(r1) j(r1) 1/r12 k(r2) l(r2)
|
! i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
! use libint_module
|
||||||
|
! call init_libint(trim(ezfio_filename)//char(0))
|
||||||
|
! ao_bielec_integral = ao_bielec_integral_libint(i,j,k,l)
|
||||||
|
! return
|
||||||
|
|
||||||
integer,intent(in) :: i,j,k,l
|
integer,intent(in) :: i,j,k,l
|
||||||
integer :: p,q,r,s
|
integer :: p,q,r,s
|
||||||
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
||||||
@ -288,11 +294,18 @@ end
|
|||||||
subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
|
subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
|
||||||
implicit none
|
implicit none
|
||||||
use map_module
|
use map_module
|
||||||
|
use libint_module
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Compute AO 1/r12 integrals for all i and fixed j,k,l
|
! Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
! include 'Utils/constants.include.F'
|
||||||
|
! integer, intent(in) :: j,k,l,sze
|
||||||
|
! real(integral_kind), intent(out) :: buffer_value(sze)
|
||||||
|
!
|
||||||
|
! call compute_ao_bielec_integrals_libint(j,k,l,sze,buffer_value)
|
||||||
|
|
||||||
include 'Utils/constants.include.F'
|
include 'Utils/constants.include.F'
|
||||||
integer, intent(in) :: j,k,l,sze
|
integer, intent(in) :: j,k,l,sze
|
||||||
real(integral_kind), intent(out) :: buffer_value(sze)
|
real(integral_kind), intent(out) :: buffer_value(sze)
|
||||||
|
Loading…
Reference in New Issue
Block a user