mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Merge pull request #119 from scemama/master
Acceleration of PT2 and extra basis sets
This commit is contained in:
Anthony Scemama
commit
9fbc5afc50
@ -91,7 +91,10 @@ let run ?o b c d m p xyz_file =
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in
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in
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let basis_table = Hashtbl.Poly.create () in
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let basis_table =
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Hashtbl.Poly.create ()
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in
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(* Open basis set channels *)
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(* Open basis set channels *)
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let basis_channel element =
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let basis_channel element =
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let key =
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let key =
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@ -115,13 +118,7 @@ let run ?o b c d m p xyz_file =
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Sys.remove temp_filename
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Sys.remove temp_filename
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in
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in
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let rec build_basis = function
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let fetch_channel basis =
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| [] -> ()
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| elem_and_basis_name :: rest ->
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begin
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match (String.lsplit2 ~on:':' elem_and_basis_name) with
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| None -> (* Principal basis *)
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let basis = elem_and_basis_name in
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let command =
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let command =
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if (p) then
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if (p) then
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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@ -130,6 +127,10 @@ let run ?o b c d m p xyz_file =
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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^ "." ^ basis ^ "\" \"" ^ basis ^"\""
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^ "." ^ basis ^ "\" \"" ^ basis ^"\""
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in
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in
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match Sys.is_file basis with
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| `Yes ->
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In_channel.create basis
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| _ ->
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begin
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begin
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let filename =
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let filename =
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Unix.open_process_in command
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Unix.open_process_in command
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@ -140,6 +141,23 @@ let run ?o b c d m p xyz_file =
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In_channel.create filename
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In_channel.create filename
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in
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in
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Unix.unlink filename;
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Unix.unlink filename;
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new_channel
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end
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in
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let rec build_basis = function
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| [] -> ()
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| elem_and_basis_name :: rest ->
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begin
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match (String.lsplit2 ~on:':' elem_and_basis_name) with
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| None -> (* Principal basis *)
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begin
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let basis =
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elem_and_basis_name
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in
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let new_channel =
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fetch_channel basis
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in
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List.iter nuclei ~f:(fun elem->
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List.iter nuclei ~f:(fun elem->
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let key =
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let key =
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Element.to_string elem.Atom.element
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Element.to_string elem.Atom.element
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@ -151,26 +169,18 @@ let run ?o b c d m p xyz_file =
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end
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end
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| Some (key, basis) -> (*Aux basis *)
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| Some (key, basis) -> (*Aux basis *)
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begin
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begin
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let elem = Element.of_string key
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let elem =
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and basis = String.lowercase basis
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Element.of_string key
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and basis =
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String.lowercase basis
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in
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in
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let key =
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let key =
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Element.to_string elem
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Element.to_string elem
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in
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in
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let command =
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let new_channel =
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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fetch_channel basis
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^ "." ^ basis ^ "\" \"" ^ basis ^ "\" "
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in
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in
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begin
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begin
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let filename =
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Unix.open_process_in command
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|> In_channel.input_all
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|> String.strip
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in
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let new_channel =
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In_channel.create filename
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in
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Unix.unlink filename;
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match Hashtbl.add basis_table ~key:key ~data:new_channel with
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match Hashtbl.add basis_table ~key:key ~data:new_channel with
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| `Ok -> ()
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| `Ok -> ()
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| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
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| `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
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@ -335,13 +345,15 @@ let command =
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Command.basic
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Command.basic
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~summary: "Quantum Package command"
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~summary: "Quantum Package command"
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~readme:(fun () -> "
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~readme:(fun () -> "
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Creates an EZFIO directory from a standard xyz file.
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Creates an EZFIO directory from a standard xyz file. The basis set is defined
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The basis set is defined as a single string if all the
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as a single string if all the atoms are taken from the same basis set,
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atoms are taken from the same basis set, otherwise specific
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otherwise specific elements can be defined as follows:
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elements can be defined as follows:
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-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
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-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
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If a file with the same name as the basis set exists, this file will be read.
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Otherwise, the basis set is obtained from the database.
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")
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")
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spec
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spec
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(fun o b c d m p xyz_file () ->
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(fun o b c d m p xyz_file () ->
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@ -1,50 +0,0 @@
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subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,n_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag(N_st)
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double precision :: i_H_psi_array(N_st)
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BEGIN_DOC
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! compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
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!
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! for the various n_st states.
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!
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! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
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!
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! e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase,delta_e,h
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integer :: h1,h2,p1,p2,s1,s2
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
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if (degree == 2) then
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
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(Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
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delta_e = 1.d0/delta_e
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else if (degree == 1) then
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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delta_e = Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)
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delta_e = 1.d0/delta_e
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else
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delta_e = 0.d0
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endif
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call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
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h = diag_H_mat_elem(det_pert,Nint)
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do i =1,n_st
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H_pert_diag(i) = h
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c_pert(i) = i_H_psi_array(i) *delta_e
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e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
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enddo
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end
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@ -1,106 +0,0 @@
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subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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double precision :: i_H_psi_array(N_st)
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integer, intent(in) :: N_minilist
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integer, intent(in) :: idx_minilist(0:N_det_selectors)
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integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
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BEGIN_DOC
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! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
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!
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! for the various N_st states.
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!
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! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
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!
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! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem, h
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PROVIDE selection_criterion
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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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)
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h = diag_H_mat_elem(det_pert,Nint)
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do i =1,N_st
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if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
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c_pert(i) = -1.d0
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e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
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else if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
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else
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c_pert(i) = -1.d0
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e_2_pert(i) = -dabs(i_H_psi_array(i))
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H_pert_diag(i) = h
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endif
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enddo
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end
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subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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double precision :: i_H_psi_array(N_st)
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integer, intent(in) :: N_minilist
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integer, intent(in) :: idx_minilist(0:N_det_selectors)
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integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
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BEGIN_DOC
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! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
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!
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! for the various N_st states.
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!
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! 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 )
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!
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! c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
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!
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END_DOC
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integer :: i,j
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double precision :: diag_H_mat_elem,delta_e, h
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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PROVIDE CI_electronic_energy
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!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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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)
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h = diag_H_mat_elem(det_pert,Nint)
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do i =1,N_st
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if (i_H_psi_array(i) /= 0.d0) then
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delta_e = h - CI_electronic_energy(i)
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if (delta_e > 0.d0) then
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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)))
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else
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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)))
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endif
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if (dabs(i_H_psi_array(i)) > 1.d-6) then
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c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
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else
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c_pert(i) = 0.d0
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endif
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H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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else
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e_2_pert(i) = 0.d0
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c_pert(i) = 0.d0
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H_pert_diag(i) = 0.d0
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endif
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enddo
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end
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@ -1,166 +1,3 @@
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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)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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double precision :: i_H_psi_array(N_st)
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integer :: idx_repeat(0:ndet)
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integer, intent(in) :: N_minilist
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integer, intent(in) :: idx_minilist(0:N_det_selectors)
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integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
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|
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BEGIN_DOC
|
|
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! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
|
||||||
!
|
|
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! for the various N_st states,
|
|
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!
|
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! but with the correction in the denominator
|
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!
|
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! comming from the interaction of that determinant with all the others determinants
|
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!
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! that can be repeated by repeating all the double excitations
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!
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! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
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!
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! that could be repeated to this determinant.
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!
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! In addition, for the perturbative energetic contribution you have the standard second order
|
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!
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! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
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!
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! and also the purely projected contribution
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!
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! H_pert_diag = <HF|H|det_pert> c_pert
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END_DOC
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integer :: i,j,degree,l
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double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
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double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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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)
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accu_e_corr = 0.d0
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!$IVDEP
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do i = 1, idx_repeat(0)
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accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
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enddo
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|
||||||
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
|
||||||
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
|
|
||||||
|
|
||||||
|
|
||||||
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
|
|
||||||
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
|
|
||||||
|
|
||||||
do i =2,N_st
|
|
||||||
H_pert_diag(i) = h
|
|
||||||
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
|
|
||||||
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
|
|
||||||
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
|
|
||||||
else
|
|
||||||
c_pert(i) = i_H_psi_array(i)
|
|
||||||
e_2_pert(i) = -dabs(i_H_psi_array(i))
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
|
|
||||||
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
|
|
||||||
!DEC$ 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
|
|
||||||
|
|||||||
@ -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)
|
||||||
@ -43,23 +44,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
|
|
||||||
buffer_loop : do i = 1,buffer_size
|
do i=1,buffer_size
|
||||||
|
|
||||||
! do k=1,N_minilist_gen
|
|
||||||
! ex = 0
|
|
||||||
! do ni=1,Nint
|
|
||||||
! ex += popcnt(xor(minilist_gen(ni,1,k), buffer(ni,1,i))) + popcnt(xor(minilist_gen(ni,2,k), buffer(ni,2,i)))
|
|
||||||
! end do
|
|
||||||
! if(ex <= 4) then
|
|
||||||
! cycle buffer_loop
|
|
||||||
! end if
|
|
||||||
! end do
|
|
||||||
|
|
||||||
! c_ref = connected_to_ref(buffer(1,1,i),miniList_gen,Nint,N_minilist_gen+1,N_minilist_gen)
|
|
||||||
!
|
|
||||||
! if (c_ref /= 0) then
|
|
||||||
! cycle
|
|
||||||
! endif
|
|
||||||
|
|
||||||
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
|
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
|
||||||
cycle
|
cycle
|
||||||
@ -71,20 +56,18 @@ subroutine perturb_buffer_$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_$PERT(buffer(1,1,i), &
|
|
||||||
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) !!!!!!!!!!!!!!!!! MAUVAISE SIGNATURE PR LES AUTRES PT2_* !!!!!
|
|
||||||
|
|
||||||
do k = 1,N_st
|
do k = 1,N_st
|
||||||
e_2_pert_buffer(k,i) = e_2_pert(k)
|
e_2_pert_buffer(k,i) = e_2_pert(k)
|
||||||
coef_pert_buffer(k,i) = c_pert(k)
|
coef_pert_buffer(k,i) = c_pert(k)
|
||||||
sum_norm_pert(k) += c_pert(k) * c_pert(k)
|
sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
|
||||||
sum_e_2_pert(k) += e_2_pert(k)
|
sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
|
||||||
sum_H_pert_diag(k) += H_pert_diag(k)
|
sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
enddo buffer_loop
|
enddo
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|||||||
367
plugins/Perturbation/pt2_equations.irp.f
Normal file
367
plugins/Perturbation/pt2_equations.irp.f
Normal file
@ -0,0 +1,367 @@
|
|||||||
|
BEGIN_TEMPLATE
|
||||||
|
|
||||||
|
subroutine pt2_epstein_nesbet ($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.
|
||||||
|
|
||||||
@ -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
84
src/Determinants/Fock_diag.irp.f
Normal 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
|
||||||
@ -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)
|
||||||
@ -8,7 +8,7 @@ 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
|
||||||
|
|
||||||
|
|
||||||
@ -372,7 +375,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
|
|||||||
$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)
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
@ -1541,8 +1610,8 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
!$OMP DO SCHEDULE(dynamic)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
do sh=1,shortcut(0)
|
do sh=1,shortcut(0)
|
||||||
do i=shortcut(sh),shortcut(sh+1)-1
|
do i=shortcut(sh),shortcut(sh+1)-1
|
||||||
local_threshold = threshold_davidson - dabs(u_0(org_i))
|
|
||||||
org_i = sort_idx(i)
|
org_i = sort_idx(i)
|
||||||
|
local_threshold = threshold_davidson - dabs(u_0(org_i))
|
||||||
do j=shortcut(sh),i-1
|
do j=shortcut(sh),i-1
|
||||||
org_j = sort_idx(j)
|
org_j = sort_idx(j)
|
||||||
if ( dabs(u_0(org_j)) > local_threshold ) then
|
if ( dabs(u_0(org_j)) > local_threshold ) then
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user