LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-22 05:02:15 +02:00
Code Issues Releases Wiki Activity

Merge pull request #5 from LCPQ/master

Browse Source 
merge with LCPQ
This commit is contained in:
garniron 2015-11-26 12:37:36 +01:00
commit b2f3982486
19 changed files with 821 additions and 676 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

80
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -91,7 +91,10 @@ let run ?o b c d m p xyz_file =
in in
let basis_table = Hashtbl.Poly.create () in let basis_table =
Hashtbl.Poly.create ()
in
(* Open basis set channels *) (* Open basis set channels *)
let basis_channel element = let basis_channel element =
let key = let key =
@ -115,31 +118,46 @@ let run ?o b c d m p xyz_file =
Sys.remove temp_filename Sys.remove temp_filename
in in
let fetch_channel basis =
let command =
if (p) then
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "." ^ basis ^ "\" \"" ^ basis ^"\" pseudo"
else
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "." ^ basis ^ "\" \"" ^ basis ^"\""
in
match Sys.is_file basis with
| `Yes ->
In_channel.create basis
| _ ->
begin
let filename =
Unix.open_process_in command
|> In_channel.input_all
|> String.strip
in
let new_channel =
In_channel.create filename
in
Unix.unlink filename;
new_channel
end
in
let rec build_basis = function let rec build_basis = function
| [] -> () | [] -> ()
| elem_and_basis_name :: rest -> | elem_and_basis_name :: rest ->
begin begin
match (String.lsplit2 ~on:':' elem_and_basis_name) with match (String.lsplit2 ~on:':' elem_and_basis_name) with
| None -> (* Principal basis *) | None -> (* Principal basis *)
let basis = elem_and_basis_name in
let command =
if (p) then
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "." ^ basis ^ "\" \"" ^ basis ^"\" pseudo"
else
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "." ^ basis ^ "\" \"" ^ basis ^"\""
in
begin begin
let filename = let basis =
Unix.open_process_in command elem_and_basis_name
|> In_channel.input_all
|> String.strip
in in
let new_channel = let new_channel =
In_channel.create filename fetch_channel basis
in in
Unix.unlink filename;
List.iter nuclei ~f:(fun elem-> List.iter nuclei ~f:(fun elem->
let key = let key =
Element.to_string elem.Atom.element Element.to_string elem.Atom.element
@ -151,26 +169,18 @@ let run ?o b c d m p xyz_file =
end end
| Some (key, basis) -> (*Aux basis *) | Some (key, basis) -> (*Aux basis *)
begin begin
let elem = Element.of_string key let elem =
and basis = String.lowercase basis Element.of_string key
and basis =
String.lowercase basis
in in
let key = let key =
Element.to_string elem Element.to_string elem
in in
let command = let new_channel =
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename fetch_channel basis
^ "." ^ basis ^ "\" \"" ^ basis ^ "\" "
in in
begin begin
let filename =
Unix.open_process_in command
|> In_channel.input_all
|> String.strip
in
let new_channel =
In_channel.create filename
in
Unix.unlink filename;
match Hashtbl.add basis_table ~key:key ~data:new_channel with match Hashtbl.add basis_table ~key:key ~data:new_channel with
| `Ok -> () | `Ok -> ()
| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem)) | `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
@ -335,13 +345,15 @@ let command =
Command.basic Command.basic
~summary: "Quantum Package command" ~summary: "Quantum Package command"
~readme:(fun () -> " ~readme:(fun () -> "
Creates an EZFIO directory from a standard xyz file. Creates an EZFIO directory from a standard xyz file. The basis set is defined
The basis set is defined as a single string if all the as a single string if all the atoms are taken from the same basis set,
atoms are taken from the same basis set, otherwise specific otherwise specific elements can be defined as follows:
elements can be defined as follows:
-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
If a file with the same name as the basis set exists, this file will be read.
Otherwise, the basis set is obtained from the database.
") ")
spec spec
(fun o b c d m p xyz_file () -> (fun o b c d m p xyz_file () ->

26
plugins/Hartree_Fock/README.rst
View File

@ -32,11 +32,11 @@ Documentation
.. by the `update_README.py` script. .. by the `update_README.py` script.
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L102>`_ `ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L107>`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_ `ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L108>`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
@ -62,23 +62,23 @@ Documentation
Diagonal Fock matrix in the MO basis Diagonal Fock matrix in the MO basis
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L83>`_ `fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L88>`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L254>`_ `fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L272>`_
Fock matrix on the MO basis Fock matrix on the MO basis
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L312>`_ `fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L330>`_
Fock matrix in AO basis set Fock matrix in AO basis set
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_ `fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L89>`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L274>`_ `fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L292>`_
Fock matrix on the MO basis Fock matrix on the MO basis
@ -114,7 +114,7 @@ Documentation
.br .br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L355>`_ `fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L375>`_
Undocumented Undocumented
@ -134,7 +134,7 @@ Documentation
S^-1 Beta density matrix in the AO basis x S^-1 S^-1 Beta density matrix in the AO basis x S^-1
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L293>`_ `hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L311>`_
Hartree-Fock energy Hartree-Fock energy
@ -142,7 +142,11 @@ Documentation
Build the MOs using the extended Huckel model Build the MOs using the extended Huckel model
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L28>`_ `level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L28>`_
Energy shift on the virtual MOs to improve SCF convergence
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L50>`_
Initial MO guess. Can be [ Huckel | HCore ] Initial MO guess. Can be [ Huckel | HCore ]
@ -161,6 +165,6 @@ Documentation
optional: mo_basis.mo_coef optional: mo_basis.mo_coef
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_ `thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L68>`_
Threshold on the convergence of the Hartree Fock energy Threshold on the convergence of the Hartree Fock energy

16
plugins/MRCC_Utils/README.rst
View File

@ -90,10 +90,6 @@ Documentation
N_states lowest eigenvalues of the dressed CI matrix N_states lowest eigenvalues of the dressed CI matrix
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
Undocumented
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_ `davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
Davidson diagonalization with specific diagonal elements of the H matrix Davidson diagonalization with specific diagonal elements of the H matrix
.br .br
@ -206,7 +202,7 @@ Documentation
Find A.C = B Find A.C = B
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L266>`_ `find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L245>`_
Undocumented Undocumented
@ -232,19 +228,19 @@ Documentation
Undocumented Undocumented
`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L258>`_ `gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L237>`_
Undocumented Undocumented
`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L256>`_ `gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L235>`_
Undocumented Undocumented
`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L255>`_ `gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L234>`_
Undocumented Undocumented
`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L257>`_ `gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L236>`_
Undocumented Undocumented
@ -312,7 +308,7 @@ h_apply_mrcc_monoexc
Dressed H with Delta_ij Dressed H with Delta_ij
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_ `h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_
Computes v_0 = H|u_0> Computes v_0 = H|u_0>
.br .br
n : number of determinants n : number of determinants

50
plugins/Perturbation/Moller_plesset.irp.f
View File

@ -1,50 +0,0 @@
subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,n_st
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag(N_st)
double precision :: i_H_psi_array(N_st)
BEGIN_DOC
! compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
!
! for the various n_st states.
!
! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase,delta_e,h
integer :: h1,h2,p1,p2,s1,s2
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
if (degree == 2) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
(Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
delta_e = 1.d0/delta_e
else if (degree == 1) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
delta_e = Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)
delta_e = 1.d0/delta_e
else
delta_e = 0.d0
endif
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,n_st
H_pert_diag(i) = h
c_pert(i) = i_H_psi_array(i) *delta_e
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
enddo
end

14
plugins/Perturbation/README.rst
View File

@ -239,7 +239,7 @@ perturb_buffer_moller_plesset
.br .br
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/epstein_nesbet.irp.f#L1>`_ `pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L3>`_
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br .br
for the various N_st states. for the various N_st states.
@ -250,7 +250,7 @@ perturb_buffer_moller_plesset
.br .br
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/epstein_nesbet.irp.f#L45>`_ `pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L59>`_
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
.br .br
for the various N_st states. for the various N_st states.
@ -261,7 +261,7 @@ perturb_buffer_moller_plesset
.br .br
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L186>`_ `pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L353>`_
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br .br
for the various N_st states, but with the CISD_SC2 energies and coefficients for the various N_st states, but with the CISD_SC2 energies and coefficients
@ -272,7 +272,7 @@ perturb_buffer_moller_plesset
.br .br
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L87>`_ `pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L275>`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br .br
for the various N_st states, for the various N_st states,
@ -296,7 +296,7 @@ perturb_buffer_moller_plesset
H_pert_diag = <HF|H|det_pert> c_pert H_pert_diag = <HF|H|det_pert> c_pert
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L2>`_ `pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L181>`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br .br
for the various N_st states, for the various N_st states,
@ -336,7 +336,7 @@ perturb_buffer_moller_plesset
than pt2_max in absolute value than pt2_max in absolute value
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/Moller_plesset.irp.f#L1>`_ `pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L120>`_
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
.br .br
for the various n_st states. for the various n_st states.
@ -352,7 +352,7 @@ perturb_buffer_moller_plesset
provided. provided.
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L156>`_ `repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L1>`_
Undocumented Undocumented

106
plugins/Perturbation/epstein_nesbet.irp.f
View File

@ -1,106 +0,0 @@
subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,N_st
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_psi_array(N_st)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states.
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem, h
PROVIDE selection_criterion
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
else if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = -dabs(i_H_psi_array(i))
H_pert_diag(i) = h
endif
enddo
end
subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,N_st
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_psi_array(N_st)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
!
! for the various N_st states.
!
! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
!
! c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem,delta_e, h
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
PROVIDE CI_electronic_energy
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
if (i_H_psi_array(i) /= 0.d0) then
delta_e = h - CI_electronic_energy(i)
if (delta_e > 0.d0) then
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
else
e_2_pert(i) = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
endif
if (dabs(i_H_psi_array(i)) > 1.d-6) then
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
else
c_pert(i) = 0.d0
endif
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
else
e_2_pert(i) = 0.d0
c_pert(i) = 0.d0
H_pert_diag(i) = 0.d0
endif
enddo
end

214
plugins/Perturbation/pert_sc2.irp.f
View File

@ -1,166 +1,3 @@
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,N_st
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
enddo
if(degree==4)then
! <psi|delta_H|psi>
e_2_pert_fonda = e_2_pert(1)
H_pert_diag(1) = e_2_pert(1) * c_pert(1) * c_pert(1)
do i = 1, N_st
do j = 1, idx_repeat(0)
e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
enddo
enddo
endif
end
subroutine pt2_epstein_nesbet_SC2_no_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,N_st
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
end
double precision function repeat_all_e_corr(key_in) double precision function repeat_all_e_corr(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
@ -190,54 +27,3 @@ double precision function repeat_all_e_corr(key_in)
end end
subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,N_st
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_psi_array(N_st)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states, but with the CISD_SC2 energies and coefficients
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem, h
PROVIDE selection_criterion
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = -dabs(i_H_psi_array(i))
H_pert_diag(i) = h
endif
enddo
end

39
plugins/Perturbation/perturbation.template.f
View File

@ -2,7 +2,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
import perturbation import perturbation
END_SHELL END_SHELL
subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask) subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply ! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
@ -12,6 +12,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer, intent(in) :: Nint, N_st, buffer_size, i_generator integer, intent(in) :: Nint, N_st, buffer_size, i_generator
integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size) integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
integer(bit_kind),intent(in) :: key_mask(Nint,2) integer(bit_kind),intent(in) :: key_mask(Nint,2)
double precision, intent(in) :: fock_diag_tmp(2,0:mo_tot_num)
double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st) double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st) double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st) double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
@ -43,24 +44,8 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
end if end if
buffer_loop : do i = 1,buffer_size do i=1,buffer_size
! do k=1,N_minilist_gen
! ex = 0
! do ni=1,Nint
! ex += popcnt(xor(minilist_gen(ni,1,k), buffer(ni,1,i))) + popcnt(xor(minilist_gen(ni,2,k), buffer(ni,2,i)))
! end do
! if(ex <= 4) then
! cycle buffer_loop
! end if
! end do
! c_ref = connected_to_ref(buffer(1,1,i),miniList_gen,Nint,N_minilist_gen+1,N_minilist_gen)
!
! if (c_ref /= 0) then
! cycle
! endif
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
cycle cycle
end if end if
@ -71,20 +56,18 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer :: degree integer :: degree
call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int) call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
! call pt2_$PERT(buffer(1,1,i), & call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
! c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st,minilist,idx_minilist) c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
call pt2_$PERT(buffer(1,1,i), &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) !!!!!!!!!!!!!!!!! MAUVAISE SIGNATURE PR LES AUTRES PT2_* !!!!!
do k = 1,N_st do k = 1,N_st
e_2_pert_buffer(k,i) = e_2_pert(k) e_2_pert_buffer(k,i) = e_2_pert(k)
coef_pert_buffer(k,i) = c_pert(k) coef_pert_buffer(k,i) = c_pert(k)
sum_norm_pert(k) += c_pert(k) * c_pert(k) sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
sum_e_2_pert(k) += e_2_pert(k) sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
sum_H_pert_diag(k) += H_pert_diag(k) sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
enddo enddo
enddo buffer_loop enddo
end end

367
plugins/Perturbation/pt2_equations.irp.f Normal file
View File

@ -0,0 +1,367 @@
BEGIN_TEMPLATE
subroutine pt2_epstein_nesbet ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states.
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem_fock, h
double precision :: i_H_psi_array(N_st)
PROVIDE selection_criterion
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
do i =1,N_st
if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
else if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = -dabs(i_H_psi_array(i))
H_pert_diag(i) = h
endif
enddo
end
subroutine pt2_epstein_nesbet_2x2 ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
!
! for the various N_st states.
!
! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
!
! c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem_fock,delta_e, h
double precision :: i_H_psi_array(N_st)
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
PROVIDE CI_electronic_energy
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
do i =1,N_st
if (i_H_psi_array(i) /= 0.d0) then
delta_e = h - CI_electronic_energy(i)
if (delta_e > 0.d0) then
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
else
e_2_pert(i) = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
endif
if (dabs(i_H_psi_array(i)) > 1.d-6) then
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
else
c_pert(i) = 0.d0
endif
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
else
e_2_pert(i) = 0.d0
c_pert(i) = 0.d0
H_pert_diag(i) = 0.d0
endif
enddo
end
subroutine pt2_moller_plesset ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
!
! for the various n_st states.
!
! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem_fock
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase,delta_e,h
double precision :: i_H_psi_array(N_st)
integer :: h1,h2,p1,p2,s1,s2
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
if (degree == 2) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
(Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
delta_e = 1.d0/delta_e
else if (degree == 1) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
delta_e = Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)
delta_e = 1.d0/delta_e
else
delta_e = 0.d0
endif
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
do i =1,n_st
H_pert_diag(i) = h
c_pert(i) = i_H_psi_array(i) *delta_e
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
enddo
end
subroutine pt2_epstein_nesbet_SC2_projected ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer :: i,j,degree,l
double precision :: diag_H_mat_elem_fock,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
h = h + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
enddo
if(degree==4)then
! <psi|delta_H|psi>
e_2_pert_fonda = e_2_pert(1)
H_pert_diag(1) = e_2_pert(1) * c_pert(1) * c_pert(1)
do i = 1, N_st
do j = 1, idx_repeat(0)
e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
enddo
enddo
endif
end
subroutine pt2_epstein_nesbet_SC2_no_projected ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer :: i,j,degree,l
double precision :: diag_H_mat_elem_fock,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
h = h + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
end
subroutine pt2_epstein_nesbet_sc2 ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states, but with the CISD_SC2 energies and coefficients
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
!
END_DOC
integer :: i,j
double precision :: i_H_psi_array(N_st)
double precision :: diag_H_mat_elem_fock, h
PROVIDE selection_criterion
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
do i =1,N_st
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = -dabs(i_H_psi_array(i))
H_pert_diag(i) = h
endif
enddo
end
SUBST [ arguments, declarations ]
det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
integer, intent(in) :: Nint
integer, intent(in) :: ndet
integer, intent(in) :: N_st
integer, intent(in) :: N_minilist
integer(bit_kind), intent(in) :: det_ref (Nint,2)
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
double precision , intent(out) :: c_pert(N_st)
double precision , intent(out) :: e_2_pert(N_st)
double precision, intent(out) :: H_pert_diag(N_st)
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
;;
END_TEMPLATE
! Note : If the arguments are changed here, they should also be changed accordingly in
! the perturbation.template.f file.

11
scripts/generate_h_apply.py
View File

@ -131,10 +131,10 @@ class H_apply(object):
def filter_vvvv_excitation(self): def filter_vvvv_excitation(self):
self["filter_vvvv_excitation"] = """ self["filter_vvvv_excitation"] = """
key_union_hole_part = 0_bit_kind key_union_hole_part = 0_bit_kind
call set_bite_to_integer(i_a,key_union_hole_part,N_int) call set_bit_to_integer(i_a,key_union_hole_part,N_int)
call set_bite_to_integer(j_a,key_union_hole_part,N_int) call set_bit_to_integer(j_a,key_union_hole_part,N_int)
call set_bite_to_integer(i_b,key_union_hole_part,N_int) call set_bit_to_integer(i_b,key_union_hole_part,N_int)
call set_bite_to_integer(j_b,key_union_hole_part,N_int) call set_bit_to_integer(j_b,key_union_hole_part,N_int)
do jtest_vvvv = 1, N_int do jtest_vvvv = 1, N_int
if(iand(key_union_hole_part(jtest_vvvv),virt_bitmask(jtest_vvvv,1).ne.key_union_hole_part(jtest_vvvv)))then if(iand(key_union_hole_part(jtest_vvvv),virt_bitmask(jtest_vvvv,1).ne.key_union_hole_part(jtest_vvvv)))then
b_cycle = .False. b_cycle = .False.
@ -157,7 +157,6 @@ class H_apply(object):
def set_filter_2h_2p(self): def set_filter_2h_2p(self):
self["filter2h2p"] = """ self["filter2h2p"] = """
! ! DIR$ FORCEINLINE
if (is_a_two_holes_two_particles(key)) cycle if (is_a_two_holes_two_particles(key)) cycle
""" """
@ -205,7 +204,7 @@ class H_apply(object):
""" """
self.data["keys_work"] = """ self.data["keys_work"] = """
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, & call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask) sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
"""%(pert,) """%(pert,)
self.data["finalization"] = """ self.data["finalization"] = """
""" """

84
src/Determinants/Fock_diag.irp.f Normal file
View File

@ -0,0 +1,84 @@
subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Build the diagonal of the Fock matrix corresponding to a generator
! determinant. F_00 is <i|H|i> = E0.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det_ref(Nint,2)
double precision, intent(out) :: fock_diag_tmp(2,mo_tot_num+1)
integer :: occ(Nint*bit_kind_size,2)
integer :: ne(2), i, j, ii, jj
double precision :: E0
! Compute Fock matrix diagonal elements
call bitstring_to_list_ab(det_ref,occ,Ne,Nint)
fock_diag_tmp = 0.d0
E0 = 0.d0
! Occupied MOs
do ii=1,elec_alpha_num
i = occ(ii,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_mono_elec_integral(i,i)
E0 = E0 + mo_mono_elec_integral(i,i)
do jj=1,elec_alpha_num
j = occ(jj,1)
if (i==j) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_bielec_integral_jj_anti(i,j)
enddo
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj(i,j)
E0 = E0 + mo_bielec_integral_jj(i,j)
enddo
enddo
do ii=1,elec_beta_num
i = occ(ii,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_mono_elec_integral(i,i)
E0 = E0 + mo_mono_elec_integral(i,i)
do jj=1,elec_beta_num
j = occ(jj,2)
if (i==j) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_bielec_integral_jj_anti(i,j)
enddo
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj(i,j)
enddo
enddo
! Virtual MOs
do i=1,mo_tot_num
if (fock_diag_tmp(1,i) /= 0.d0) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_mono_elec_integral(i,i)
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj_anti(i,j)
enddo
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj(i,j)
enddo
enddo
do i=1,mo_tot_num
if (fock_diag_tmp(2,i) /= 0.d0) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_mono_elec_integral(i,i)
do jj=1,elec_beta_num
j = occ(jj,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj_anti(i,j)
enddo
do jj=1,elec_alpha_num
j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bielec_integral_jj(i,j)
enddo
enddo
fock_diag_tmp(1,mo_tot_num+1) = E0
fock_diag_tmp(2,mo_tot_num+1) = E0
end

57
src/Determinants/H_apply.template.f
View File

@ -1,6 +1,6 @@
subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters ) subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2) integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2)
integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2) integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2)
@ -8,8 +8,8 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
integer,intent(in) :: i_generator,iproc_in integer,intent(in) :: i_generator,iproc_in
integer(bit_kind) :: status(N_int*bit_kind_size, 2) integer(bit_kind) :: status(N_int*bit_kind_size, 2)
integer :: highest, p1,p2,sp,ni,i,mi,nt,ns integer :: highest, p1,p2,sp,ni,i,mi,nt,ns
double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
integer(bit_kind), intent(in) :: key_prev(N_int, 2, *) integer(bit_kind), intent(in) :: key_prev(N_int, 2, *)
PROVIDE N_int PROVIDE N_int
PROVIDE N_det PROVIDE N_det
@ -72,7 +72,7 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. & if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. &
(status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. & (status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. &
(status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then (status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then
call $subroutine_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, i_generator, iproc_in $parameters ) call $subroutine_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
end if end if
end do end do
end do end do
@ -89,16 +89,17 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
(status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. & (status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. &
(status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then (status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then
call $subroutine_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, i_generator, iproc_in $parameters ) call $subroutine_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
end if end if
end do end do
end do end do
end subroutine end subroutine
subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, i_generator, iproc_in $parameters ) subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2) integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2) integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in
integer(bit_kind) :: miniList(N_int, 2, N_det) integer(bit_kind) :: miniList(N_int, 2, N_det)
@ -115,11 +116,11 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2,
key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1)) key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1))
key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1)) key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1))
call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, i_generator, iproc_in $parameters ) call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
end subroutine end subroutine
subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, i_generator, iproc_in $parameters ) subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
use omp_lib use omp_lib
use bitmasks use bitmasks
implicit none implicit none
@ -136,6 +137,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2) 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(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
integer, intent(in) :: iproc_in integer, intent(in) :: iproc_in
double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
integer(bit_kind), allocatable :: hole_save(:,:) integer(bit_kind), allocatable :: hole_save(:,:)
integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:) integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:) integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
@ -175,6 +177,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), & particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),& occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int)) occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
$init_thread $init_thread
@ -362,17 +365,17 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
enddo ! ispin enddo ! ispin
$keys_work $keys_work
$deinit_thread $deinit_thread
deallocate (ia_ja_pairs, ib_jb_pairs, & deallocate (ia_ja_pairs, ib_jb_pairs, &
keys_out, hole_save, & keys_out, hole_save, &
key,hole, particle, hole_tmp,& key,hole, particle, hole_tmp, &
particle_tmp, occ_particle, & particle_tmp, occ_particle, &
occ_hole, occ_particle_tmp,& occ_hole, occ_particle_tmp, &
occ_hole_tmp,array_pairs,key_union_hole_part) occ_hole_tmp,array_pairs,key_union_hole_part)
$omp_end_parallel $omp_end_parallel
$finalization $finalization
end end
subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $parameters ) subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in $parameters )
use omp_lib use omp_lib
use bitmasks use bitmasks
implicit none implicit none
@ -387,6 +390,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
integer(bit_kind),intent(in) :: key_in(N_int,2) 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(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
integer, intent(in) :: iproc_in integer, intent(in) :: iproc_in
double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
integer(bit_kind),allocatable :: keys_out(:,:,:) integer(bit_kind),allocatable :: keys_out(:,:,:)
integer(bit_kind),allocatable :: hole_save(:,:) integer(bit_kind),allocatable :: hole_save(:,:)
integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:) integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
@ -526,6 +530,7 @@ subroutine $subroutine($params_main)
integer(bit_kind), allocatable :: mask(:,:,:) integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k integer :: ispin, k
integer :: iproc integer :: iproc
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization $initialization
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
@ -539,7 +544,7 @@ subroutine $subroutine($params_main)
call wall_time(wall_0) call wall_time(wall_0)
iproc = 0 iproc = 0
allocate( mask(N_int,2,6) ) allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
do i_generator=1,nmax do i_generator=1,nmax
progress_bar(1) = i_generator progress_bar(1) = i_generator
@ -549,6 +554,9 @@ subroutine $subroutine($params_main)
endif endif
$skip $skip
! Compute diagonal of the Fock matrix
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
! Create bit masks for holes and particles ! Create bit masks for holes and particles
do ispin=1,2 do ispin=1,2
do k=1,N_int do k=1,N_int
@ -577,12 +585,12 @@ subroutine $subroutine($params_main)
psi_det_generators(1,1,1), & psi_det_generators(1,1,1), &
mask(1,1,d_hole1), mask(1,1,d_part1), & mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), & mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, iproc $params_post) fock_diag_tmp, i_generator, iproc $params_post)
endif endif
if($do_mono_excitations)then if($do_mono_excitations)then
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), & call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), & mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, iproc $params_post) fock_diag_tmp, i_generator, iproc $params_post)
endif endif
call wall_time(wall_1) call wall_time(wall_1)
$printout_always $printout_always
@ -592,13 +600,13 @@ subroutine $subroutine($params_main)
endif endif
enddo enddo
deallocate( mask ) deallocate( mask, fock_diag_tmp )
!$OMP PARALLEL DEFAULT(SHARED) & !$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc) !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc,fock_diag_tmp)
call wall_time(wall_0) call wall_time(wall_0)
!$ iproc = omp_get_thread_num() !$ iproc = omp_get_thread_num()
allocate( mask(N_int,2,6) ) allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
!$OMP DO SCHEDULE(dynamic,1) !$OMP DO SCHEDULE(dynamic,1)
do i_generator=nmax+1,N_det_generators do i_generator=nmax+1,N_det_generators
if (iproc == 0) then if (iproc == 0) then
@ -609,6 +617,9 @@ subroutine $subroutine($params_main)
endif endif
$skip $skip
! Compute diagonal of the Fock matrix
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
! Create bit masks for holes and particles ! Create bit masks for holes and particles
do ispin=1,2 do ispin=1,2
do k=1,N_int do k=1,N_int
@ -638,12 +649,12 @@ subroutine $subroutine($params_main)
psi_det_generators(1,1,1), & psi_det_generators(1,1,1), &
mask(1,1,d_hole1), mask(1,1,d_part1), & mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), & mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, iproc $params_post) fock_diag_tmp, i_generator, iproc $params_post)
endif endif
if($do_mono_excitations)then if($do_mono_excitations)then
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), & call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), & mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, iproc $params_post) fock_diag_tmp, i_generator, iproc $params_post)
endif endif
!$ call omp_set_lock(lck) !$ call omp_set_lock(lck)
call wall_time(wall_1) call wall_time(wall_1)
@ -655,7 +666,7 @@ subroutine $subroutine($params_main)
!$ call omp_unset_lock(lck) !$ call omp_unset_lock(lck)
enddo enddo
!$OMP END DO !$OMP END DO
deallocate( mask ) deallocate( mask, fock_diag_tmp )
!$OMP END PARALLEL !$OMP END PARALLEL
!$ call omp_destroy_lock(lck) !$ call omp_destroy_lock(lck)

216
src/Determinants/README.rst
View File

@ -15,19 +15,19 @@ Documentation
.. by the `update_README.py` script. .. by the `update_README.py` script.
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1110>`_ `a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1398>`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_ `abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
Max and min values of the coefficients Max and min values of the coefficients
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_ `abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L453>`_
Max and min values of the coefficients Max and min values of the coefficients
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1155>`_ `ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1444>`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
@ -39,6 +39,21 @@ Documentation
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L352>`_
Gives the inidices(+1) of the bits set to 1 in the bit string
For alpha/beta determinants
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L390>`_
Gives the inidices(+1) of the bits set to 1 in the bit string
For alpha/beta determinants
`build_fock_tmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/Fock_diag.irp.f#L1>`_
Build the diagonal of the Fock matrix corresponding to a generator
determinant. F_00 is <i|H|i> = E0.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_ `ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
@ -100,29 +115,37 @@ Documentation
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_ `connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
Undocumented Undocumented
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L255>`_ `connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L290>`_
Undocumented Undocumented
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L103>`_ `copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L112>`_
Copies the H_apply buffer to psi_coef. Copies the H_apply buffer to psi_coef.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L840>`_
Undocumented
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L887>`_
Undocumented
`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L445>`_ `create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L445>`_
Generate a wave function containing all possible products Generate a wave function containing all possible products
of alpha and beta determinants of alpha and beta determinants
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L565>`_ `davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L604>`_
True if the Davidson algorithm is converged True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L555>`_ `davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L596>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
@ -145,7 +168,7 @@ Documentation
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L241>`_ `davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L288>`_
Davidson diagonalization with specific diagonal elements of the H matrix Davidson diagonalization with specific diagonal elements of the H matrix
.br .br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -174,10 +197,6 @@ Documentation
Max number of Davidson sizes Max number of Davidson sizes
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L556>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_ `decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
Decodes the exc arrays returned by get_excitation. Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes h1,h2 : Holes
@ -206,7 +225,7 @@ Documentation
Undocumented Undocumented
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_ `det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
det_occ det_occ
@ -222,10 +241,15 @@ Documentation
Diagonalization algorithm (Davidson or Lapack) Diagonalization algorithm (Davidson or Lapack)
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1048>`_ `diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1336>`_
Computes <i|H|i> Computes <i|H|i>
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1267>`_
Computes <i|H|i> when i is at most a double excitation from
a reference.
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_ `diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
Replace the coefficients of the CI states by the coefficients of the Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix eigenstates of the CI matrix
@ -262,11 +286,11 @@ Documentation
Expected value of S2 : S*(S+1) Expected value of S2 : S*(S+1)
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L258>`_ `fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L266>`_
Fill the H_apply buffer with determiants for CISD Fill the H_apply buffer with determiants for CISD
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L423>`_ `filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L424>`_
Returns a determinant with only the 3 highest electrons Returns a determinant with only the 3 highest electrons
@ -282,17 +306,7 @@ Documentation
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L102>`_ `filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
Filters out the determinants that are not connected by H
returns the array idx which contains the index of the
determinants in the array key1 that interact
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
key1 should come from psi_det_sorted_ab.
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L390>`_
returns the array idx which contains the index of the returns the array idx which contains the index of the
.br .br
determinants in the array key1 that interact determinants in the array key1 that interact
@ -302,7 +316,7 @@ Documentation
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L489>`_ `filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L205>`_
standard filter_connected_i_H_psi but returns in addition standard filter_connected_i_H_psi but returns in addition
.br .br
the array of the index of the non connected determinants to key1 the array of the index of the non connected determinants to key1
@ -314,7 +328,11 @@ Documentation
to repeat the excitations to repeat the excitations
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_ `first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
Select all the determinants with the lowest energy as a starting point.
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
Create a wave function from all possible alpha x beta determinants Create a wave function from all possible alpha x beta determinants
@ -330,7 +348,7 @@ Documentation
Returns the excitation degree between two determinants Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L953>`_ `get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1172>`_
Applies get_excitation_degree to an array of determinants Applies get_excitation_degree to an array of determinants
@ -350,7 +368,7 @@ Documentation
Returns the excitation operator between two singly excited determinants and the phase Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1203>`_ `get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1490>`_
Returns a list of occupation numbers from a bitstring Returns a list of occupation numbers from a bitstring
@ -384,7 +402,7 @@ Documentation
Undocumented Undocumented
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1219>`_ `h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1506>`_
Computes v_0 = H|u_0> Computes v_0 = H|u_0>
.br .br
n : number of determinants n : number of determinants
@ -392,23 +410,35 @@ Documentation
H_jj : array of <j|H|j> H_jj : array of <j|H|j>
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_ `i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L430>`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_ `i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L566>`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L628>`_ `i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L702>`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L767>`_ `i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L940>`_
<key|H|psi> for the various Nstates Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
.br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
is connected.
The i_H_psi_minilist is much faster but requires to build the
minilists
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L850>`_ `i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L982>`_
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
.br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
is connected. The |J> are searched in short pre-computed lists.
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1069>`_
<key|H|psi> for the various Nstate <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -422,7 +452,7 @@ Documentation
to repeat the excitations to repeat the excitations
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L897>`_ `i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1116>`_
<key|H|psi> for the various Nstate <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -436,7 +466,7 @@ Documentation
to repeat the excitations to repeat the excitations
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L803>`_ `i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1022>`_
<key|H|psi> for the various Nstates <key|H|psi> for the various Nstates
@ -451,7 +481,7 @@ Documentation
idx_non_cas gives the indice of the determinant in psi_det. idx_non_cas gives the indice of the determinant in psi_det.
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L388>`_ `int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L389>`_
Returns an integer*8 as : Returns an integer*8 as :
.br .br
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->| |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
@ -463,6 +493,10 @@ Documentation
.br .br
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L158>`_
Undocumented
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L36>`_ `is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L36>`_
True if the determinant ``det`` is in the wave function True if the determinant ``det`` is in the wave function
@ -475,7 +509,7 @@ Documentation
Undocumented Undocumented
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L32>`_ `max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_
Maximum degree of excitation in the wf Maximum degree of excitation in the wf
@ -508,7 +542,7 @@ Documentation
Maximum number of determinants diagonalized by Jacobi Maximum number of determinants diagonalized by Jacobi
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_ `n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L314>`_
Max number of determinants in the wave function when you select for a given property Max number of determinants in the wave function when you select for a given property
@ -556,7 +590,7 @@ Documentation
Number of possible determinants for a given occ_pattern Number of possible determinants for a given occ_pattern
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L164>`_ `one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L162>`_
One-body density matrix One-body density matrix
@ -568,15 +602,15 @@ Documentation
Alpha and beta one-body density matrix for each state Alpha and beta one-body density matrix for each state
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_ `one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
Alpha and beta one-body density matrix for each state Alpha and beta one-body density matrix for each state
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L81>`_ `one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
Alpha and beta one-body density matrix for each state Alpha and beta one-body density matrix for each state
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L172>`_ `one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L170>`_
rho(alpha) - rho(beta) rho(alpha) - rho(beta)
@ -584,15 +618,11 @@ Documentation
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L1>`_ `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_
Undocumented
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
Contribution of determinants to the state-averaged density Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_ `psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
@ -644,7 +674,7 @@ Documentation
function. function.
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L227>`_ `psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
@ -653,33 +683,33 @@ Documentation
Undocumented Undocumented
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L449>`_ `psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
Max and min values of the coefficients Max and min values of the coefficients
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_ `psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
Max and min values of the coefficients Max and min values of the coefficients
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_ `psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_ `psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
Determinants on which we apply <i|H|j>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants. the research of connected determinants.
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_ `psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave to accelerate the search of a random determinant in the wave
function. function.
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_ `psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
@ -700,29 +730,29 @@ Documentation
Unique beta determinants Unique beta determinants
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L47>`_ `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_
Size of the psi_det/psi_coef arrays Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L301>`_ `psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L467>`_ `psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
Determinants on which we apply <i|H|j>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants. the research of connected determinants.
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L332>`_ `psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave to accelerate the search of a random determinant in the wave
function. function.
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_ `psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L470>`_
Determinants on which we apply <i|H|j>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
@ -761,7 +791,7 @@ Documentation
Undocumented Undocumented
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L598>`_ `read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L599>`_
Reads the determinants from the EZFIO file Reads the determinants from the EZFIO file
@ -777,20 +807,16 @@ Documentation
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L190>`_ `remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L198>`_
Removes duplicate determinants in the wave function. Removes duplicate determinants in the wave function.
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L48>`_ `resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L57>`_
Resizes the H_apply buffer of proc iproc. The buffer lock should Resizes the H_apply buffer of proc iproc. The buffer lock should
be set before calling this function. be set before calling this function.
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L7>`_ `s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
Undocumented
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
Force the wave function to be an eigenfunction of S^2 Force the wave function to be an eigenfunction of S^2
@ -810,31 +836,31 @@ Documentation
Undocumented Undocumented
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L196>`_ `save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L194>`_
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L645>`_ `save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L646>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L664>`_ `save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L665>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L752>`_ `save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L753>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L655>`_ `save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L656>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`set_bite_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_ `set_bit_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_
Undocumented Undocumented
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_ `set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L178>`_
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
@ -844,26 +870,26 @@ Documentation
for a given couple of hole/particle excitations i. for a given couple of hole/particle excitations i.
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L197>`_ `sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L234>`_
Undocumented Uncodumented : TODO
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L145>`_ `sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
Undocumented Uncodumented : TODO
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_ `sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
Undocumented Uncodumented : TODO
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_ `sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L490>`_
Determinants on which we apply <i|H|j>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants. the research of connected determinants.
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L346>`_ `sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
Determinants are sorted are sorted according to their det_search_key. Determinants are sorted are sorted according to their det_search_key.
Useful to accelerate the search of a random determinant in the wave Useful to accelerate the search of a random determinant in the wave
function. function.
@ -873,12 +899,12 @@ Documentation
Return an integer*8 corresponding to a determinant index for searching Return an integer*8 corresponding to a determinant index for searching
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L207>`_ `state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L205>`_
Weights in the state-average calculation of the density matrix Weights in the state-average calculation of the density matrix
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_ `tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
Undocumented Uncodumented : TODO
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_ `target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
@ -889,7 +915,11 @@ Documentation
convergence of the correlation energy of SC2 iterations convergence of the correlation energy of SC2 iterations
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_ `threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L204>`_
Thresholds of Davidson's algorithm
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
Thresholds on generators (fraction of the norm) Thresholds on generators (fraction of the norm)

2
src/Determinants/create_excitations.irp.f
View File

@ -35,7 +35,7 @@ subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
endif endif
end end
subroutine set_bite_to_integer(i_physical,key,Nint) subroutine set_bit_to_integer(i_physical,key,Nint)
use bitmasks use bitmasks
implicit none implicit none
integer, intent(in) :: i_physical,Nint integer, intent(in) :: i_physical,Nint

69
src/Determinants/slater_rules.irp.f
View File

@ -1264,6 +1264,75 @@ end
double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Computes <i|H|i> when i is at most a double excitation from
! a reference.
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_ref(Nint,2), det_pert(Nint,2)
double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
integer :: degree
double precision :: phase, E0
integer :: exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
call get_excitation_degree(det_ref,det_pert,degree,Nint)
E0 = fock_diag_tmp(1,mo_tot_num+1)
if (degree == 2) then
call get_double_excitation(det_ref,det_pert,exc,phase,Nint)
call decode_exc(exc,2,h1,p1,h2,p2,s1,s2)
if ( (s1 == 1).and.(s2 == 1) ) then ! alpha/alpha
diag_H_mat_elem_fock = E0 &
- fock_diag_tmp(1,h1) &
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(1,h2) - mo_bielec_integral_jj_anti(h1,h2) &
+ mo_bielec_integral_jj_anti(p1,h2) ) &
+ ( fock_diag_tmp(1,p2) - mo_bielec_integral_jj_anti(h1,p2) &
+ mo_bielec_integral_jj_anti(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
else if ( (s1 == 2).and.(s2 == 2) ) then ! beta/beta
diag_H_mat_elem_fock = E0 &
- fock_diag_tmp(2,h1) &
+ ( fock_diag_tmp(2,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(2,h2) - mo_bielec_integral_jj_anti(h1,h2) &
+ mo_bielec_integral_jj_anti(p1,h2) ) &
+ ( fock_diag_tmp(2,p2) - mo_bielec_integral_jj_anti(h1,p2) &
+ mo_bielec_integral_jj_anti(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
else ! alpha/beta
diag_H_mat_elem_fock = E0 &
- fock_diag_tmp(1,h1) &
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) ) &
- ( fock_diag_tmp(2,h2) - mo_bielec_integral_jj(h1,h2) &
+ mo_bielec_integral_jj(p1,h2) ) &
+ ( fock_diag_tmp(2,p2) - mo_bielec_integral_jj(h1,p2) &
+ mo_bielec_integral_jj(p1,p2) - mo_bielec_integral_jj_anti(h2,p2) )
endif
else if (degree == 1) then
call get_mono_excitation(det_ref,det_pert,exc,phase,Nint)
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
if (s1 == 1) then
diag_H_mat_elem_fock = E0 - fock_diag_tmp(1,h1) &
+ ( fock_diag_tmp(1,p1) - mo_bielec_integral_jj_anti(h1,p1) )
else
diag_H_mat_elem_fock = E0 - fock_diag_tmp(2,h1) &
+ ( fock_diag_tmp(2,p1) - mo_bielec_integral_jj_anti(h1,p1) )
endif
else if (degree == 0) then
diag_H_mat_elem_fock = E0
else
STOP 'Bug in diag_H_mat_elem_fock'
endif
end
double precision function diag_H_mat_elem(det_in,Nint) double precision function diag_H_mat_elem(det_in,Nint)
implicit none implicit none
BEGIN_DOC BEGIN_DOC

52
src/Ezfio_files/README.rst
View File

@ -203,34 +203,10 @@ output_bitmask
Output file for Bitmask Output file for Bitmask
output_cas_sd
Output file for CAS_SD
output_cid
Output file for CID
output_cisd
Output file for CISD
output_cisd_sc2_selected
Output file for CISD_SC2_selected
output_cisd_selected
Output file for CISD_selected
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_ `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
Initial CPU and wall times when printing in the output files Initial CPU and wall times when printing in the output files
output_ddci_selected
Output file for DDCI_selected
output_determinants output_determinants
Output file for Determinants Output file for Determinants
@ -243,18 +219,10 @@ output_ezfio_files
Output file for Ezfio_files Output file for Ezfio_files
output_fcidump
Output file for FCIdump
output_full_ci output_full_ci
Output file for Full_CI Output file for Full_CI
output_generators_cas
Output file for Generators_CAS
output_generators_full output_generators_full
Output file for Generators_full Output file for Generators_full
@ -271,10 +239,6 @@ output_integrals_monoelec
Output file for Integrals_Monoelec Output file for Integrals_Monoelec
output_loc_cele
Output file for loc_cele
output_mo_basis output_mo_basis
Output file for MO_Basis Output file for MO_Basis
@ -283,14 +247,6 @@ output_moguess
Output file for MOGuess Output file for MOGuess
output_molden
Output file for Molden
output_mp2
Output file for MP2
output_mrcc_cassd output_mrcc_cassd
Output file for MRCC_CASSD Output file for MRCC_CASSD
@ -323,18 +279,10 @@ output_psiref_utils
Output file for Psiref_Utils Output file for Psiref_Utils
output_qmcchem
Output file for QmcChem
output_selectors_full output_selectors_full
Output file for Selectors_full Output file for Selectors_full
output_singlerefmethod
Output file for SingleRefMethod
output_utils output_utils
Output file for Utils Output file for Utils

32
src/Integrals_Bielec/.gitignore vendored
View File

@ -1,20 +1,20 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py # Automatically created by $QP_ROOT/scripts/module/module_handler.py
IRPF90_temp .ninja_deps
.ninja_log
AO_Basis
Bitmask
Electrons
Ezfio_files
IRPF90_man IRPF90_man
irpf90_entities IRPF90_temp
tags MO_Basis
irpf90.make
Makefile Makefile
Makefile.depend Makefile.depend
build.ninja Nuclei
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
Pseudo Pseudo
Bitmask Utils
AO_Basis ezfio_interface.irp.f
Electrons irpf90.make
Nuclei irpf90_entities
tags
test_integrals

58
src/Integrals_Bielec/README.rst
View File

@ -47,7 +47,7 @@ Documentation
i(r1) j(r1) 1/r12 k(r2) l(r2) i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L489>`_ `ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L501>`_
Needed to compute Schwartz inequalities Needed to compute Schwartz inequalities
@ -56,7 +56,7 @@ Documentation
i(r1) j(r1) 1/r12 k(r2) l(r2) i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L322>`_ `ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L330>`_
Map of Atomic integrals Map of Atomic integrals
i(r1) j(r2) 1/r12 k(r1) l(r2) i(r1) j(r2) 1/r12 k(r1) l(r2)
@ -73,6 +73,10 @@ Documentation
Computes the product of l values of i,j,k,and l Computes the product of l values of i,j,k,and l
`bench_maps <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/test_integrals.irp.f#L1>`_
Performs timing benchmarks on integral access
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_ `bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_
Undocumented Undocumented
@ -85,7 +89,7 @@ Documentation
Frees the memory of the AO map Frees the memory of the AO map
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L399>`_ `clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L422>`_
Frees the memory of the MO map Frees the memory of the MO map
@ -105,15 +109,15 @@ Documentation
Compute integrals on the fly Compute integrals on the fly
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L3>`_ `dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L3>`_
Save to disk the $ao integrals Save to disk the $ao integrals
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L140>`_ `dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L137>`_
Save to disk the $ao integrals Save to disk the $ao integrals
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_ `eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L664>`_
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@ -135,7 +139,7 @@ Documentation
t_w(i,2,k) = t(i) t_w(i,2,k) = t(i)
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L514>`_ `general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L526>`_
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
@ -161,52 +165,56 @@ Documentation
Returns one integral <ij|kl> in the MO basis Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L310>`_ `get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L333>`_
Returns multiple integrals <ij|kl> in the MO basis, all Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed. i for j,k,l fixed.
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_ `get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
Returns multiple integrals <ij|kl> in the MO basis, all Returns multiple integrals <ij|kl> in the MO basis, all
i(1)j(1) 1/r12 k(2)l(2) i(1)j(1) 1/r12 k(2)l(2)
i for j,k,l fixed. i for j,k,l fixed.
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L391>`_ `get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L414>`_
Return the number of elements in the MO map Return the number of elements in the MO map
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_ `give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L874>`_
subroutine that returns the explicit polynom in term of the "t" subroutine that returns the explicit polynom in term of the "t"
variable of the following polynomw : variable of the following polynomw :
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_ `i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L795>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_ `i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L937>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_ `i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1057>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_ `i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1111>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_ `i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L971>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_ `i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L830>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_ `i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1173>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
@ -218,21 +226,21 @@ Documentation
Create new entry into MO map, or accumulate in an existing entry Create new entry into MO map, or accumulate in an existing entry
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_ `integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L721>`_
calculate the integral of the polynom :: calculate the integral of the polynom ::
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
between ( 0 ; 1) between ( 0 ; 1)
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L89>`_ `load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L89>`_
Read from disk the $ao integrals Read from disk the $ao integrals
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L226>`_ `load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L223>`_
Read from disk the $ao integrals Read from disk the $ao integrals
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_ `mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L321>`_
Returns one integral <ij|kl> in the MO basis Returns one integral <ij|kl> in the MO basis
@ -272,6 +280,10 @@ Documentation
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L492>`_
Needed to compute Schwartz inequalities
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_ `mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_
If True, the map of MO bielectronic integrals is provided If True, the map of MO bielectronic integrals is provided
@ -292,7 +304,7 @@ Documentation
Aligned n_pt_max_integrals Aligned n_pt_max_integrals
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_ `n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L860>`_
Returns the upper boundary of the degree of the polynomial involved in the Returns the upper boundary of the degree of the polynomial involved in the
bielctronic integral : bielctronic integral :
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)

4
src/Integrals_Monoelec/README.rst
View File

@ -111,11 +111,11 @@ Documentation
Pseudo-potential Pseudo-potential
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L15>`_ `ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L13>`_
Local pseudo-potential Local pseudo-potential
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L121>`_ `ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L120>`_
Local pseudo-potential Local pseudo-potential