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Merge pull request #111 from scemama/master

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Accelerated pseudo + bug in Huckel guess
This commit is contained in:
Anthony Scemama 2015-11-07 11:38:39 +01:00
commit 66165ac2b1
56 changed files with 712 additions and 341 deletions
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3
configure vendored
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@ -62,8 +62,9 @@ d_dependency = {
"resultsFile": ["python"],
"emsl": ["python"],
"gcc": [],
"g++": [],
"python": [],
"ninja": ["gcc", "python"],
"ninja": ["g++", "python"],
"make": [],
"p_graphviz": ["python"]
}

31
ocaml/Input_determinants_by_hand.ml
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@ -7,8 +7,6 @@ module Determinants_by_hand : sig
{ n_int : N_int_number.t;
bit_kind : Bit_kind.t;
n_det : Det_number.t;
n_states : States_number.t;
n_states_diag : States_number.t;
expected_s2 : Positive_float.t;
psi_coef : Det_coef.t array;
psi_det : Determinant.t array;
@ -23,8 +21,6 @@ end = struct
{ n_int : N_int_number.t;
bit_kind : Bit_kind.t;
n_det : Det_number.t;
n_states : States_number.t;
n_states_diag : States_number.t;
expected_s2 : Positive_float.t;
psi_coef : Det_coef.t array;
psi_det : Determinant.t array;
@ -146,11 +142,12 @@ end = struct
|> Array.map ~f:Det_coef.of_float
;;
let write_psi_coef ~n_det ~n_states c =
let write_psi_coef ~n_det c =
let n_det = Det_number.to_int n_det
and c = Array.to_list c
|> List.map ~f:Det_coef.to_float
and n_states = States_number.to_int n_states
and n_states =
read_n_states () |> States_number.to_int
in
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
|> Ezfio.set_determinants_psi_coef
@ -214,8 +211,6 @@ end = struct
{ n_int = read_n_int () ;
bit_kind = read_bit_kind () ;
n_det = read_n_det () ;
n_states = read_n_states () ;
n_states_diag = read_n_states_diag () ;
expected_s2 = read_expected_s2 () ;
psi_coef = read_psi_coef () ;
psi_det = read_psi_det () ;
@ -227,8 +222,6 @@ end = struct
let write { n_int ;
bit_kind ;
n_det ;
n_states ;
n_states_diag ;
expected_s2 ;
psi_coef ;
psi_det ;
@ -236,10 +229,8 @@ end = struct
write_n_int n_int ;
write_bit_kind bit_kind;
write_n_det n_det;
write_n_states n_states;
write_n_states_diag ~n_states:n_states n_states_diag;
write_expected_s2 expected_s2;
write_psi_coef ~n_det:n_det psi_coef ~n_states:n_states;
write_psi_coef ~n_det:n_det psi_coef ;
write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
;;
@ -249,7 +240,7 @@ end = struct
let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
let det_text =
let nstates =
States_number.to_int b.n_states
read_n_states () |> States_number.to_int
and ndet =
Det_number.to_int b.n_det
in
@ -284,12 +275,6 @@ If true, input the expected value of S^2 ::
expected_s2 = %s
Number of requested states, and number of states used for the
Davidson diagonalization ::
n_states = %s
n_states_diag = %s
Number of determinants ::
n_det = %s
@ -299,8 +284,6 @@ Determinants ::
%s
"
(b.expected_s2 |> Positive_float.to_string)
(b.n_states |> States_number.to_string)
(b.n_states_diag |> States_number.to_string)
(b.n_det |> Det_number.to_string)
det_text
|> Rst_string.of_string
@ -313,8 +296,6 @@ Determinants ::
n_int = %s
bit_kind = %s
n_det = %s
n_states = %s
n_states_diag = %s
expected_s2 = %s
psi_coef = %s
psi_det = %s
@ -322,8 +303,6 @@ psi_det = %s
(b.n_int |> N_int_number.to_string)
(b.bit_kind |> Bit_kind.to_string)
(b.n_det |> Det_number.to_string)
(b.n_states |> States_number.to_string)
(b.n_states_diag |> States_number.to_string)
(b.expected_s2 |> Positive_float.to_string)
(b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string
|> String.concat ~sep:", ")

1
ocaml/Qputils.ml
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@ -12,7 +12,6 @@ let rec transpose = function
;;
*)
let input_to_sexp s =
let result =
String.split_lines s

6
ocaml/qptypes_generator.ml
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@ -83,6 +83,12 @@ let input_data = "
assert (x >= 0.) ;
assert (x <= 1.) ;
* Energy : float
assert (x <=0.) ;
* S2 : float
assert (x >=0.) ;
* PT2_energy : float
assert (x >=0.) ;

1
plugins/CISD/.gitignore vendored
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@ -20,6 +20,7 @@ Pseudo
Selectors_full
SingleRefMethod
Utils
cisd
cisd_lapack
ezfio_interface.irp.f
irpf90.make

10
plugins/CISD/EZFIO.cfg Normal file
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@ -0,0 +1,10 @@
[energy]
type: double precision
doc: Variational CISD energy
interface: ezfio
[energy_pt2]
type: double precision
doc: Estimated CISD energy (including PT2)
interface: ezfio

4
plugins/CISD/README.rst
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@ -59,10 +59,6 @@ Documentation
.. by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/cisd_lapack.irp.f#L1>`_
Undocumented
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L414>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.

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4
plugins/Full_CI/README.rst
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@ -23,6 +23,10 @@ Documentation
.. by the `update_README.py` script.
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/e_curve.irp.f#L1>`_
Undocumented
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
Undocumented

2
plugins/Full_CI/target_pt2.irp.f
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@ -27,6 +27,8 @@ program var_pt2_ratio_run
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
if (N_det > 20000) then
N_det = 20000
TOUCH N_det
exit
endif
enddo

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1
plugins/Hartree_Fock/.gitignore vendored
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@ -21,4 +21,5 @@ Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
simple_SCF
tags

4
plugins/Hartree_Fock/README.rst
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@ -161,6 +161,10 @@ Documentation
optional: mo_basis.mo_coef
`simple_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/simple_SCF.irp.f#L1>`_
Undocumented
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_
Threshold on the convergence of the Hartree Fock energy

12
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -73,19 +73,19 @@ BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
END_DOC
integer :: i,j
double precision :: accu
do i = 1,elec_alpha_num
do j = 1,elec_alpha_num
accu = 0.d0
do j = 1, elec_alpha_num
do i = 1, elec_alpha_num
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
enddo
diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
enddo
do i = elec_alpha_num+1,mo_tot_num
do j = elec_alpha_num+1,mo_tot_num
accu = 0.d0
do j = 1, elec_alpha_num
do i = 1, elec_alpha_num
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
enddo
diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
enddo
END_PROVIDER

12
plugins/Hartree_Fock/huckel.irp.f
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@ -4,7 +4,7 @@ subroutine huckel_guess
! Build the MOs using the extended Huckel model
END_DOC
integer :: i,j
double precision :: tmp_matrix(ao_num_align,ao_num),accu
double precision :: accu
double precision :: c
character*(64) :: label
@ -19,14 +19,12 @@ subroutine huckel_guess
c = 0.5d0 * 1.75d0
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num
if (i.ne.j) then
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
ao_mono_elec_integral(j,j))
else
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
endif
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + &
ao_mono_elec_integral_diag(j))
enddo
Fock_matrix_ao(j,j) = Fock_matrix_alpha_ao(j,j)
enddo
TOUCH Fock_matrix_ao
mo_coef = eigenvectors_fock_matrix_mo

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68
plugins/Perturbation/README.rst
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@ -107,92 +107,156 @@ Documentation
Undocumented
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
=======
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
=======
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
=======
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
=======
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
=======
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
=======
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
=======
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
=======
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
=======
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
=======
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
=======
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
=======
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.

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5
plugins/QmcChem/.gitignore vendored
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@ -16,8 +16,11 @@ Makefile.depend
Nuclei
Pseudo
Utils
e_curve_qmc
ezfio_interface.irp.f
irpf90.make
irpf90_entities
save_for_qmcchem
tags
tags
target_pt2_qmc
test

8
plugins/QmcChem/README.rst
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@ -66,6 +66,14 @@ Documentation
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
`compute_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/target_pt2_qmc.irp.f#L80>`_
Compute an energy when a threshold is applied
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/test.irp.f#L1>`_
Undocumented
`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pot_ao_pseudo_ints.irp.f#L56>`_
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
.br

121
plugins/QmcChem/target_pt2_qmc.irp.f Normal file
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@ -0,0 +1,121 @@
program e_curve
use bitmasks
implicit none
integer :: i,j,k, nab, m, l, n_up, n_dn, n
double precision :: norm, E, hij, num, ci, cj
integer, allocatable :: iorder(:)
double precision , allocatable :: norm_sort(:), psi_bilinear_matrix_values_save(:)
nab = n_det_alpha_unique+n_det_beta_unique
allocate ( norm_sort(0:nab), iorder(0:nab), psi_bilinear_matrix_values_save(N_det) )
norm_sort(0) = 0.d0
iorder(0) = 0
do i=1,n_det_alpha_unique
norm_sort(i) = det_alpha_norm(i)
iorder(i) = i
enddo
do i=1,n_det_beta_unique
norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
iorder(i+n_det_alpha_unique) = -i
enddo
call dsort(norm_sort(1),iorder(1),nab)
if (.not.read_wf) then
stop 'Please set read_wf to true'
endif
psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
print *, '=========================================================='
print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
print *, '=========================================================='
integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
double precision :: thresh, E_min, E_max, E_prev
thresh = 0.d0
call compute_energy(psi_bilinear_matrix_values_save,E_max,m,norm)
call i_h_j(psi_det_sorted(1,1,1), psi_det_sorted(1,1,1), N_int, E_min)
print *, E_min, E_max
n_up = nab
n_dn = 0
do while (n_up > n_dn)
n = n_dn + (n_up-n_dn)/2
psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
do j=1,n
i = iorder(j)
if (i<0) then
do k=1,n_det
if (psi_bilinear_matrix_columns(k) == -i) then
psi_bilinear_matrix_values_save(k) = 0.d0
endif
enddo
else
do k=1,n_det
if (psi_bilinear_matrix_rows(k) == i) then
psi_bilinear_matrix_values_save(k) = 0.d0
endif
enddo
endif
enddo
call compute_energy(psi_bilinear_matrix_values_save,E,m,norm)
print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', norm_sort(n), m, &
dble( elec_alpha_num**3 + elec_alpha_num**2 * m ) / &
dble( elec_alpha_num**3 + elec_alpha_num**2 * n ), norm, E
if (E < target_energy) then
n_dn = n+1
else
n_up = n
endif
enddo
print *, '=========================================================='
print *, norm_sort(n), target_energy
deallocate (iorder, norm_sort, psi_bilinear_matrix_values_save)
end
subroutine compute_energy(psi_bilinear_matrix_values_save, E, m, norm)
implicit none
BEGIN_DOC
! Compute an energy when a threshold is applied
END_DOC
double precision, intent(in) :: psi_bilinear_matrix_values_save(n_det)
integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
integer :: i,j, k, l, m
double precision :: num, norm, ci, cj, hij, E
num = 0.d0
norm = 0.d0
m = 0
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
allocate( det_i(N_int,2), det_j(N_int,2))
!$OMP DO
do k=1,n_det
if (psi_bilinear_matrix_values_save(k) == 0.d0) then
cycle
endif
ci = psi_bilinear_matrix_values_save(k)
det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
do l=1,n_det
if (psi_bilinear_matrix_values_save(l) == 0.d0) then
cycle
endif
cj = psi_bilinear_matrix_values_save(l)
det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
call i_h_j(det_i, det_j, N_int, hij)
num = num + ci*cj*hij
enddo
norm = norm + ci*ci
m = m+1
enddo
!$OMP END DO
deallocate (det_i,det_j)
!$OMP END PARALLEL
E = num / norm + nuclear_repulsion
end

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2
scripts/compilation/qp_create_ninja.py
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@ -707,7 +707,7 @@ def ninja_dot_tree_rule():
l_string = [
"rule build_dot_tree", " command = {0}".format(" ; ".join(l_cmd)),
" generator = 1",
" description = Generate Png representtion of the Tree Dependencies of $module_rel",
" description = Generating Png representation of the Tree Dependencies of $module_rel",
""
]

1
scripts/module/create_gitignore.sh
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@ -13,7 +13,6 @@ then
fi
source ${QP_ROOT}/scripts/qp_include.sh
function do_gitingore()
{
cat << EOF > .gitignore

11
scripts/module/module_handler.py
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@ -180,6 +180,11 @@ class ModuleHandler():
def create_png(self, l_module):
"""Create the png of the dependency tree for a l_module"""
# Don't update if we are not in the main repository
from is_master_repository import is_master_repository
if not is_master_repository:
return
basename = "tree_dependency"
path = '{0}.png'.format(basename)
@ -289,6 +294,12 @@ if __name__ == '__main__':
pass
if arguments["create_git_ignore"]:
# Don't update if we are not in the main repository
from is_master_repository import is_master_repository
if not is_master_repository:
sys.exit()
path = os.path.join(module_abs, ".gitignore")
with open(path, "w+") as f:

8
scripts/module/qp_update_readme.py
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@ -168,7 +168,15 @@ def update_documentation(d_readmen, root_module):
d_readme[path]["documentation"] = "\n".join(l_doc_section)
if __name__ == '__main__':
# Update documentation only if the remote repository is
# the main repository
from is_master_repository import is_master_repository
if not is_master_repository:
sys.exit(0)
arguments = docopt(__doc__)
if arguments["--root_module"]:

14
scripts/utility/is_master_repository.py Executable file
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@ -0,0 +1,14 @@
#!/usr/bin/env python
import subprocess
pipe = subprocess.Popen("git config --local --get remote.origin.url", \
shell=True, stdout=subprocess.PIPE)
result = pipe.stdout.read()
is_master_repository = "LCPQ/quantum_package" in result
if __name__ == "__main__":
import sys
if is_master_repository:
sys.exit(0)
else:
sys.exit(-1)

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24
src/Determinants/EZFIO.cfg
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@ -53,9 +53,10 @@ interface: ezfio,provider,ocaml
default: 0.999
[n_states_diag]
type: integer
type: States_number
doc: n_states_diag
interface: ezfio,provider
default: 1
interface: ezfio,provider,ocaml
[n_int]
interface: ezfio
@ -89,24 +90,25 @@ doc: psi_det
type: integer*8
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
[det_num]
interface: ezfio,provider
doc: det_num
type: integer
[det_occ]
interface: ezfio,provider
doc: det_occ
type: integer
size: (electrons.elec_alpha_num,determinants.det_num,2)
size: (electrons.elec_alpha_num,determinants.n_det,2)
[det_coef]
interface: ezfio,provider
doc: det_coef
type: double precision
size: (determinants.det_num)
size: (determinants.n_det)
[expected_s2]
interface: ezfio,provider
doc: expcted_s2
type: double precision
doc: Expected value of S^2
type: double precision
[target_energy]
interface: ezfio,provider,ocaml
doc: Energy that should be obtained when truncating the wave function (optional)
type: Energy
default: 0.

49
src/Determinants/README.rst
View File

@ -113,7 +113,7 @@ Documentation
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L417>`_
`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
of alpha and beta determinants
@ -186,6 +186,18 @@ Documentation
degree : Degree of excitation
`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
Norm of the alpha and beta spin determinants in the wave function:
.br
||Da||_i \sum_j C_{ij}**2
`det_beta_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L354>`_
Norm of the alpha and beta spin determinants in the wave function:
.br
||Da||_i \sum_j C_{ij}**2
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
det_coef
@ -194,10 +206,6 @@ Documentation
Undocumented
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
det_num
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
det_occ
@ -306,7 +314,21 @@ Documentation
to repeat the excitations
<<<<<<< HEAD
`filter_connected_sorted_ab <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.
idx(0) is the number of determinants that interact with key1
.br
Determinants are taken from the psi_det_sorted_ab array
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
=======
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Create a wave function from all possible alpha x beta determinants
@ -588,22 +610,22 @@ Documentation
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L428>`_
Coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L390>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L389>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L388>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
@ -757,7 +779,7 @@ Documentation
Reads the determinants from the EZFIO file
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
If true, read the wave function from the EZFIO file
@ -782,7 +804,7 @@ Documentation
Undocumented
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
`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
@ -869,8 +891,13 @@ Documentation
Weights in the state-average calculation of the density matrix
<<<<<<< HEAD
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
Energy that should be obtained when truncating the wave function (optional)
=======
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
Undocumented
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_

28
src/Determinants/spindeterminants.irp.f
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@ -350,6 +350,34 @@ subroutine write_spindeterminants
end
BEGIN_PROVIDER [ double precision, det_alpha_norm, (N_det_alpha_unique) ]
&BEGIN_PROVIDER [ double precision, det_beta_norm, (N_det_beta_unique) ]
implicit none
BEGIN_DOC
! Norm of the alpha and beta spin determinants in the wave function:
!
! ||Da||_i \sum_j C_{ij}**2
END_DOC
integer :: i,j,k,l
double precision :: f
det_alpha_norm = 0.d0
det_beta_norm = 0.d0
do k=1,N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
do l=1,N_states
f = psi_bilinear_matrix_values(k,l)*psi_bilinear_matrix_values(k,l)
enddo
det_alpha_norm(i) += f
det_beta_norm(j) += f
enddo
det_alpha_norm = det_alpha_norm / dble(N_states)
det_beta_norm = det_beta_norm / dble(N_states)
END_PROVIDER
!==============================================================================!
! !

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2
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -481,7 +481,7 @@ IRP_ENDIF COARRAY
ao_bielec_integrals_in_map = .True.
if (write_ao_integrals) then
call dump_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin')
call ezfio_set_integrals_bielec_disk_access_ao_integrals(.True.)
call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
endif
END_PROVIDER

2
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -312,7 +312,7 @@ IRP_ENDIF
if (write_mo_integrals) then
call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin')
call ezfio_set_integrals_bielec_disk_access_mo_integrals(.True.)
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
endif

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5
src/Integrals_Monoelec/README.rst
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@ -93,6 +93,11 @@ Documentation
: sum of the kinetic and nuclear electronic potential
`ao_mono_elec_integral_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L2>`_
array of the mono electronic hamiltonian on the AOs basis
: sum of the kinetic and nuclear electronic potential
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron

5
src/Integrals_Monoelec/ao_mono_ints.irp.f
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@ -1,4 +1,5 @@
BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_mono_elec_integral_diag,(ao_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
@ -6,9 +7,11 @@ BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
! : sum of the kinetic and nuclear electronic potential
END_DOC
do j = 1, ao_num
!DIR$ VECTOR ALIGNED
do i = 1, ao_num
ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j) + ao_pseudo_integral(i,j)
enddo
ao_mono_elec_integral_diag(j) = ao_mono_elec_integral(j,j)
enddo
END_PROVIDER

605
src/Integrals_Monoelec/pseudopot.f90
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@ -214,13 +214,14 @@ integer :: l,k, nkl_max
! |_) | (_| (_| | | (_| \/
! _| /
double precision, allocatable :: array_coefs_A(:,:,:)
double precision, allocatable :: array_coefs_B(:,:,:)
double precision, allocatable :: array_coefs_A(:,:)
double precision, allocatable :: array_coefs_B(:,:)
double precision, allocatable :: array_R(:,:,:,:,:)
double precision, allocatable :: array_I_A(:,:,:,:,:)
double precision, allocatable :: array_I_B(:,:,:,:,:)
double precision :: f1, f2, f3
! _
! / _. | _ |
@ -255,14 +256,14 @@ nkl_max=4
! A l l o c a t e !
!=!=!=!=!=!=!=!=!=!
allocate (array_coefs_A(0:ntot,0:ntot,0:ntot))
allocate (array_coefs_B(0:ntot,0:ntot,0:ntot))
allocate (array_coefs_A(0:ntot,3))
allocate (array_coefs_B(0:ntot,3))
allocate (array_R(0:ntot+nkl_max,kmax,0:lmax,0:lmax+ntot,0:lmax+ntot))
allocate (array_R(kmax,0:ntot+nkl_max,0:lmax,0:lmax+ntot,0:lmax+ntot))
allocate (array_I_A(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot))
allocate (array_I_B(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot))
allocate (array_I_A(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot))
allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot))
if(ac.eq.0.d0.and.bc.eq.0.d0)then
@ -310,108 +311,110 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc)
do ktot=0,ntotA+ntotB+nkl_max
do lambdap=0,lmax+ntotB
do lambda=0,lmax+ntotA
do lambdap=0,lmax+ntotB
do l=0,lmax
do ktot=0,ntotA+ntotB+nkl_max
do k=1,kmax
do l=0,lmax
array_R(ktot,k,l,lambda,lambdap)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,lambdap,areal,breal,arg)
enddo
enddo
enddo
array_R(k,ktot,l,lambda,lambdap)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,lambdap,areal,breal,arg)
enddo
enddo
enddo
enddo
enddo
do k1=0,n_a(1)
array_coefs_A(k1,1) = binom_func(n_a(1),k1)*(c(1)-a(1))**(n_a(1)-k1)
enddo
do k2=0,n_a(2)
array_coefs_A(k2,2) = binom_func(n_a(2),k2)*(c(2)-a(2))**(n_a(2)-k2)
enddo
do k3=0,n_a(3)
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
enddo
enddo
array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)
enddo
do k1p=0,n_b(1)
array_coefs_B(k1p,1) = binom_func(n_b(1),k1p)*(c(1)-b(1))**(n_b(1)-k1p)
enddo
do k2p=0,n_b(2)
array_coefs_B(k2p,2) = binom_func(n_b(2),k2p)*(c(2)-b(2))**(n_b(2)-k2p)
enddo
do k3p=0,n_b(3)
array_coefs_B(k1p,k2p,k3p)=binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo
enddo
enddo
!=!=!=!=!=!=!=!
! c a l c u l !
!=!=!=!=!=!=!=!
accu=0.d0
do l=0,lmax
do m=-l,l
do lambda=0,l+ntotA
do mu=-lambda,lambda
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
array_I_A(lambda,mu,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
do m=-l,l
do k3=0,n_a(3)
do k2=0,n_a(2)
do k1=0,n_a(1)
do lambda=0,l+ntotA
do mu=-lambda,lambda
array_I_A(mu,lambda,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
enddo
enddo
enddo
enddo
enddo
enddo
enddo
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
do k1p=0,n_b(1)
do k2p=0,n_b(2)
do k3p=0,n_b(3)
array_I_B(lambdap,mup,k1p,k2p,k3p)=bigI(lambdap,mup,l,m,k1p,k2p,k3p)
enddo
enddo
enddo
enddo
enddo
do k3p=0,n_b(3)
do k2p=0,n_b(2)
do k1p=0,n_b(1)
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
array_I_B(mup,lambdap,k1p,k2p,k3p)=bigI(lambdap,mup,l,m,k1p,k2p,k3p)
enddo
enddo
enddo
enddo
do lambda=0,l+ntotA
do mu=-lambda,lambda
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
prod=ylm(lambda,mu,theta_AC0,phi_AC0)*array_coefs_A(k1,k2,k3)*array_I_A(lambda,mu,k1,k2,k3)
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
do k1p=0,n_b(1)
do k2p=0,n_b(2)
do k3p=0,n_b(3)
prodp=ylm(lambdap,mup,theta_BC0,phi_BC0)*array_coefs_B(k1p,k2p,k3p)*array_I_B(lambdap,mup,k1p,k2p,k3p)
do k=1,kmax
ktot=k1+k2+k3+k1p+k2p+k3p+n_kl(k,l)
accu=accu+prod*prodp*v_kl(k,l)*array_R(ktot,k,l,lambda,lambdap)
enddo
enddo
enddo
enddo
enddo
do k3=0,n_a(3)
do k2=0,n_a(2)
do k1=0,n_a(1)
do lambda=0,l+ntotA
do mu=-lambda,lambda
prod=ylm(lambda,mu,theta_AC0,phi_AC0)*array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*array_I_A(mu,lambda,k1,k2,k3)
do k3p=0,n_b(3)
do k2p=0,n_b(2)
do k1p=0,n_b(1)
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
prodp=prod*ylm(lambdap,mup,theta_BC0,phi_BC0)* &
array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)* &
array_I_B(mup,lambdap,k1p,k2p,k3p)
do k=1,kmax
ktot=k1+k2+k3+k1p+k2p+k3p+n_kl(k,l)
accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,lambda,lambdap)
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
!=!=!=!=!
@ -434,24 +437,24 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
breal=2.d0*g_b*bc
freal=dexp(-g_a*ac**2-g_b*bc**2)
do ktot=0,ntotA+ntotB+nkl_max
do lambdap=0,lmax+ntotB
do k=1,kmax
do l=0,lmax
array_R(ktot,k,l,0,lambdap)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,lambdap,areal,breal,arg)
do lambdap=0,lmax+ntotB
do l=0,lmax
do ktot=0,ntotA+ntotB+nkl_max
do k=1,kmax
array_R(k,ktot,l,0,lambdap)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,lambdap,areal,breal,arg)
enddo
enddo
enddo
enddo
enddo
enddo
do k1p=0,n_b(1)
array_coefs_B(k1p,1) = binom_func(n_b(1),k1p)*(c(1)-b(1))**(n_b(1)-k1p)
enddo
do k2p=0,n_b(2)
array_coefs_B(k2p,2) = binom_func(n_b(2),k2p)*(c(2)-b(2))**(n_b(2)-k2p)
enddo
do k3p=0,n_b(3)
array_coefs_B(k1p,k2p,k3p)=binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo
enddo
array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo
!=!=!=!=!=!=!=!
@ -460,43 +463,43 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
accu=0.d0
do l=0,lmax
do m=-l,l
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
do k1p=0,n_b(1)
do k2p=0,n_b(2)
do k3p=0,n_b(3)
array_I_B(lambdap,mup,k1p,k2p,k3p)=bigI(lambdap,mup,l,m,k1p,k2p,k3p)
enddo
enddo
enddo
enddo
enddo
prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
do m=-l,l
do k3p=0,n_b(3)
do k2p=0,n_b(2)
do k1p=0,n_b(1)
do k2p=0,n_b(2)
do k3p=0,n_b(3)
prodp=array_coefs_B(k1p,k2p,k3p)*ylm(lambdap,mup,theta_BC0,phi_BC0)*array_I_B(lambdap,mup,k1p,k2p,k3p)
do k=1,kmax
ktot=ntotA+k1p+k2p+k3p+n_kl(k,l)
accu=accu+prod*prodp*v_kl(k,l)*array_R(ktot,k,l,0,lambdap)
enddo
enddo
enddo
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
array_I_B(mup,lambdap,k1p,k2p,k3p)=bigI(lambdap,mup,l,m,k1p,k2p,k3p)
enddo
enddo
enddo
enddo
enddo
enddo
enddo
prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
do k3p=0,n_b(3)
do k2p=0,n_b(2)
do k1p=0,n_b(1)
do lambdap=0,l+ntotB
do mup=-lambdap,lambdap
prodp=prod*array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)*ylm(lambdap,mup,theta_BC0,phi_BC0)*array_I_B(mup,lambdap,k1p,k2p,k3p)
do k=1,kmax
ktot=ntotA+k1p+k2p+k3p+n_kl(k,l)
accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,0,lambdap)
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
!=!=!=!=!
@ -519,26 +522,24 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
breal=2.d0*g_b*bc
freal=dexp(-g_a*ac**2-g_b*bc**2)
do ktot=0,ntotA+ntotB+nkl_max
do lambda=0,lmax+ntotA
do k=1,kmax
do l=0,lmax
array_R(ktot,k,l,lambda,0)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,0,areal,breal,arg)
enddo
enddo
enddo
do lambda=0,lmax+ntotA
do l=0,lmax
do ktot=0,ntotA+ntotB+nkl_max
do k=1,kmax
array_R(k,ktot,l,lambda,0)= int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,0,areal,breal,arg)
enddo
enddo
enddo
enddo
do k1=0,n_a(1)
array_coefs_A(k1,1) = binom_func(n_a(1),k1)*(c(1)-a(1))**(n_a(1)-k1)
enddo
do k2=0,n_a(2)
array_coefs_A(k2,2) = binom_func(n_a(2),k2)*(c(2)-a(2))**(n_a(2)-k2)
enddo
do k3=0,n_a(3)
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
enddo
enddo
array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)
enddo
!=!=!=!=!=!=!=!
@ -549,36 +550,36 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
do l=0,lmax
do m=-l,l
do lambda=0,l+ntotA
do mu=-lambda,lambda
do k3=0,n_a(3)
do k2=0,n_a(2)
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
array_I_A(lambda,mu,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
enddo
enddo
do lambda=0,l+ntotA
do mu=-lambda,lambda
array_I_A(mu,lambda,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
enddo
enddo
enddo
enddo
enddo
do lambda=0,l+ntotA
do mu=-lambda,lambda
do k3=0,n_a(3)
do k2=0,n_a(2)
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
prod=array_coefs_A(k1,k2,k3)*ylm(lambda,mu,theta_AC0,phi_AC0)*array_I_A(lambda,mu,k1,k2,k3)
prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
do k=1,kmax
ktot=k1+k2+k3+ntotB+n_kl(k,l)
accu=accu+prod*prodp*v_kl(k,l)*array_R(ktot,k,l,lambda,0)
do lambda=0,l+ntotA
do mu=-lambda,lambda
prod=array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*ylm(lambda,mu,theta_AC0,phi_AC0)*array_I_A(mu,lambda,k1,k2,k3)
prodp=prod*bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
do k=1,kmax
ktot=k1+k2+k3+ntotB+n_kl(k,l)
accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,lambda,0)
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
@ -850,22 +851,27 @@ implicit none
integer lambda,mu,l,m,k1,k2,k3
integer k,i,kp,ip
double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom_func,fact,coef_pm
double precision sgn, sgnp
pi=dacos(-1.d0)
if(mu.gt.0.and.m.gt.0)then
sum=0.d0
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(4.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(4.d0*pi*fact(l+iabs(m))))
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
sgn = 1.d0
do k=0,mu/2
do i=0,lambda-mu
sgnp = 1.d0
do kp=0,m/2
do ip=0,l-m
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
sum=sum+cylm*cylmp*bigA(mu-2*k+m-2*kp+k1,2*k+2*kp+k2,i+ip+k3)
enddo
sgnp = -sgnp
enddo
enddo
sgn = -sgn
enddo
bigI=sum
return
@ -888,15 +894,17 @@ endif
if(mu.eq.0.and.m.gt.0)then
factor1=dsqrt((2*lambda+1)/(4.d0*pi))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(4.d0*pi*fact(l+iabs(m))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
sum=0.d0
do i=0,lambda
sgnp = 1.d0
do kp=0,m/2
do ip=0,l-m
cylm=factor1*coef_pm(lambda,i)
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
sum=sum+cylm*cylmp*bigA(m-2*kp+k1,2*kp+k2,i+ip+k3)
enddo
sgnp = -sgnp
enddo
enddo
bigI=sum
@ -905,16 +913,18 @@ endif
if(mu.gt.0.and.m.eq.0)then
sum=0.d0
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(4.d0*pi*fact(lambda+iabs(mu))))
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)/(4.d0*pi))
sgn = 1.d0
do k=0,mu/2
do i=0,lambda-mu
do ip=0,l
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=factor2*coef_pm(l,ip)
sum=sum+cylm*cylmp*bigA(mu-2*k +k1,2*k +k2,i+ip +k3)
enddo
enddo
sgn = -sgn
enddo
bigI=sum
return
@ -923,19 +933,23 @@ endif
if(mu.lt.0.and.m.lt.0)then
mu=-mu
m=-m
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(4.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(4.d0*pi*fact(l+iabs(m))))
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
sum=0.d0
sgn = 1.d0
do k=0,(mu-1)/2
do i=0,lambda-mu
sgnp = 1.d0
do kp=0,(m-1)/2
do ip=0,l-m
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-(2*kp+1)+k1,(2*k+1)+(2*kp+1)+k2,i+ip+k3)
enddo
sgnp = -sgnp
enddo
enddo
sgn = -sgn
enddo
mu=-mu
m=-m
@ -946,15 +960,17 @@ endif
if(mu.eq.0.and.m.lt.0)then
m=-m
factor1=dsqrt((2*lambda+1)/(4.d0*pi))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(4.d0*pi*fact(l+iabs(m))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
sum=0.d0
do i=0,lambda
sgnp = 1.d0
do kp=0,(m-1)/2
do ip=0,l-m
cylm=factor1*coef_pm(lambda,i)
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
sum=sum+cylm*cylmp*bigA(m-(2*kp+1)+k1,2*kp+1+k2,i+ip+k3)
enddo
sgnp = -sgnp
enddo
enddo
m=-m
@ -965,16 +981,18 @@ endif
if(mu.lt.0.and.m.eq.0)then
sum=0.d0
mu=-mu
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(4.d0*pi*fact(lambda+iabs(mu))))
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)/(4.d0*pi))
sgn = 1.d0
do k=0,(mu-1)/2
do i=0,lambda-mu
do ip=0,l
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=factor2*coef_pm(l,ip)
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+k1,2*k+1+k2,i+ip+k3)
enddo
enddo
sgn = -sgn
enddo
mu=-mu
bigI=sum
@ -983,19 +1001,23 @@ endif
if(mu.gt.0.and.m.lt.0)then
sum=0.d0
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(4.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(4.d0*pi*fact(l+iabs(m))))
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
m=-m
sgn=1.d0
do k=0,mu/2
do i=0,lambda-mu
sgnp=1.d0
do kp=0,(m-1)/2
do ip=0,l-m
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
cylm =sgn *factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
sum=sum+cylm*cylmp*bigA(mu-2*k+m-(2*kp+1)+k1,2*k+2*kp+1+k2,i+ip+k3)
enddo
sgnp = -sgnp
enddo
enddo
sgn = -sgn
enddo
m=-m
bigI=sum
@ -1004,19 +1026,23 @@ endif
if(mu.lt.0.and.m.gt.0)then
mu=-mu
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(4.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(4.d0*pi*fact(l+iabs(m))))
factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
sum=0.d0
sgn = 1.d0
do k=0,(mu-1)/2
do i=0,lambda-mu
sgnp = 1.d0
do kp=0,m/2
do ip=0,l-m
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
cylm=sgn*factor1 *binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-2*kp+k1,2*k+1+2*kp+k2,i+ip+k3)
enddo
sgnp = -sgnp
enddo
enddo
sgn = -sgn
enddo
bigI=sum
mu=-mu
@ -1128,28 +1154,49 @@ end
!
IMPLICIT DOUBLE PRECISION (P,X)
DIMENSION PM(0:MM,0:(N+1))
DO 10 I=0,N
DO 10 J=0,M
10 PM(J,I)=0.0D0
DOUBLE PRECISION, SAVE :: INVERSE(100) = 0.D0
DOUBLE PRECISION :: LS, II, JJ
IF (INVERSE(1) == 0.d0) THEN
DO I=1,100
INVERSE(I) = 1.D0/DBLE(I)
ENDDO
ENDIF
DO I=0,N
DO J=0,M
PM(J,I)=0.0D0
ENDDO
ENDDO
PM(0,0)=1.0D0
IF (DABS(X).EQ.1.0D0) THEN
DO 15 I=1,N
15 PM(0,I)=X**I
DO I=1,N
PM(0,I)=X**I
ENDDO
RETURN
ENDIF
LS=1
IF (DABS(X).GT.1.0D0) LS=-1
LS=1.D0
IF (DABS(X).GT.1.0D0) LS=-1.D0
XQ=DSQRT(LS*(1.0D0-X*X))
XS=LS*(1.0D0-X*X)
DO 30 I=1,M
30 PM(I,I)=-LS*(2.0D0*I-1.0D0)*XQ*PM(I-1,I-1)
DO 35 I=0,M
35 PM(I,I+1)=(2.0D0*I+1.0D0)*X*PM(I,I)
II = 1.D0
DO I=1,M
PM(I,I)=-LS*II*XQ*PM(I-1,I-1)
II = II+2.D0
ENDDO
II = 1.D0
DO I=0,M
PM(I,I+1)=II*X*PM(I,I)
II = II+2.D0
ENDDO
DO 40 I=0,M
DO 40 J=I+2,N
PM(I,J)=((2.0D0*J-1.0D0)*X*PM(I,J-1)- (I+J-1.0D0)*PM(I,J-2))/(J-I)
40 CONTINUE
II = 0.D0
DO I=0,M
JJ = II+2.D0
DO J=I+2,N
PM(I,J)=((2.0D0*JJ-1.0D0)*X*PM(I,J-1)- (II+JJ-1.0D0)*PM(I,J-2))*INVERSE(J-I)
JJ = JJ+1.D0
ENDDO
II = II+1.D0
ENDDO
END
@ -1703,17 +1750,37 @@ end
!c
double precision function ylm(l,m,theta,phi)
implicit none
integer l,m
double precision theta,phi,pm,factor,pi,x,fact,sign
integer l,m,i
double precision theta,phi,pm,factor,twopi,x,fact,sign
DIMENSION PM(0:100,0:100)
pi=dacos(-1.d0)
twopi=2.d0*dacos(-1.d0)
x=dcos(theta)
sign=(-1.d0)**m
if (iand(m,1) == 1) then
sign=-1.d0
else
sign=1.d0
endif
CALL LPMN(100,l,l,X,PM)
factor=dsqrt( (2*l+1)*fact(l-iabs(m)) /(4.d0*pi*fact(l+iabs(m))) )
if(m.gt.0)ylm=sign*dsqrt(2.d0)*factor*pm(m,l)*dcos(dfloat(m)*phi)
if(m.eq.0)ylm=factor*pm(m,l)
if(m.lt.0)ylm=sign*dsqrt(2.d0)*factor*pm(iabs(m),l)*dsin(dfloat(iabs(m))*phi)
if (m > 0) then
factor=dsqrt((l+l+1)*fact(l-m) /(twopi*fact(l+m)) )
! factor = dble(l+m)
! do i=-m,m-1
! factor = factor * (factor - 1.d0)
! enddo
! factor=dsqrt(dble(l+l+1)/(twopi*factor) )
ylm=sign*factor*pm(m,l)*dcos(dfloat(m)*phi)
else if (m == 0) then
factor=dsqrt( 0.5d0*(l+l+1) /twopi )
ylm=factor*pm(m,l)
else if (m < 0) then
factor=dsqrt( (l+l+1)*fact(l+m) /(twopi*fact(l-m)) )
! factor = dble(l-m)
! do i=m,-m-1
! factor = factor * (factor - 1.d0)
! enddo
! factor=dsqrt(dble(l+l+1)/(twopi*factor) )
ylm=sign*factor*pm(-m,l)*dsin(dfloat(-m)*phi)
endif
end
!c Explicit representation of Legendre polynomials P_n(x)
@ -1829,11 +1896,12 @@ end
double precision function binom_gen(alpha,n)
implicit none
integer :: n,k
double precision :: fact,alpha,prod
double precision :: fact,alpha,prod, factn_inv
prod=1.d0
factn_inv = 1.d0/fact(n)
do k=0,n-1
prod=prod*(alpha-k)
binom_gen = prod/(fact(n))
binom_gen = prod*factn_inv
enddo
end
@ -1881,6 +1949,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
double precision :: term_A, term_B, term_rap, expo
double precision :: s_q_0, s_q_k, s_0_0, a_over_b_square
double precision :: int_prod_bessel_loc
double precision :: inverses(0:300)
logical done
@ -1927,18 +1996,32 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
! Initialise the first recurence terme for the q loop
s_q_0 = s_0_0
! Loop over q for the convergence of the sequence
do while (.not.done)
! Init
sum=0
s_q_k=s_q_0
sum=s_q_0
! Iteration of k
do k=0,q
if (q>300) then
stop 'pseudopot.f90 : q > 300'
endif
do k=0,q-1
s_q_k = ( dble(2*(q-k+m)+1)*dble(q-k)*inverses(k) ) * s_q_k
sum=sum+s_q_k
s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)/dble(2*(k+n)+3) ) * ( dble(q-k)/dble(k+1)) * s_q_k
enddo
inverses(q) = a_over_b_square/(dble(2*(q+n)+3) * dble(q+1))
! do k=0,q
! sum=sum+s_q_k
! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
! enddo
! Iteration of k
! do k=0,q
! sum=sum+s_q_k
! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
! enddo
int=int+sum
@ -2120,15 +2203,15 @@ parameter (ntot_max=14)
integer l,m
double precision a(3),g_a,c(3)
double precision prod,binom_func,accu,bigI,ylm,bessel_mod
double precision theta_AC0,phi_AC0,ac,factor,fourpi,arg,r,areal
double precision theta_AC0,phi_AC0,ac,ac2,factor,fourpi,arg,r,areal
integer ntotA,mu,k1,k2,k3,lambda
integer n_a(3)
double precision &
array_I_A(0:lmax_max+ntot_max,-(lmax_max+ntot_max):lmax_max+ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)
double precision array_coefs_A(0:ntot_max,0:ntot_max,0:ntot_max), y
double precision y, f1, f2
double precision, allocatable :: array_coefs_A(:,:)
ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
arg=g_a*(ac**2+r**2)
ac2=(a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2
ac=dsqrt(ac2)
arg=g_a*(ac2+r*r)
fourpi=4.d0*dacos(-1.d0)
factor=fourpi*dexp(-arg)
areal=2.d0*g_a*ac
@ -2144,51 +2227,45 @@ else
theta_AC0=dacos( (a(3)-c(3))/ac )
phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
allocate (array_coefs_A(0:ntotA,3))
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
*r**(k1+k2+k3)
enddo
enddo
array_coefs_A(k1,1) = binom_func(n_a(1),k1)*(c(1)-a(1))**(n_a(1)-k1)*r**(k1)
enddo
do lambda=0,l+ntotA
do mu=-lambda,lambda
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
array_I_A(lambda,mu,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
enddo
enddo
enddo
enddo
do k2=0,n_a(2)
array_coefs_A(k2,2) = binom_func(n_a(2),k2)*(c(2)-a(2))**(n_a(2)-k2)*r**(k2)
enddo
do k3=0,n_a(3)
array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)*r**(k3)
enddo
accu=0.d0
do lambda=0,l+ntotA
do mu=-lambda,lambda
y = ylm(lambda,mu,theta_AC0,phi_AC0)
if (y == 0.d0) then
cycle
endif
do k1=0,n_a(1)
do k2=0,n_a(2)
do k3=0,n_a(3)
prod=y*array_coefs_A(k1,k2,k3)*array_I_A(lambda,mu,k1,k2,k3)
if (prod == 0.d0) then
cycle
endif
if (areal*r < 100.d0) then ! overflow!
accu=accu+prod*bessel_mod(areal*r,lambda)
endif
do mu=-lambda,lambda
y = ylm(lambda,mu,theta_AC0,phi_AC0)
if (y == 0.d0) then
cycle
endif
do k3=0,n_a(3)
f1 = y*array_coefs_A(k3,3)
if (f1 == 0.d0) cycle
do k2=0,n_a(2)
f2 = f1*array_coefs_A(k2,2)
if (f2 == 0.d0) cycle
do k1=0,n_a(1)
prod=f2*array_coefs_A(k1,1)*bigI(lambda,mu,l,m,k1,k2,k3)
if (prod == 0.d0) then
cycle
endif
if (areal*r < 100.d0) then ! overflow!
accu=accu+prod*bessel_mod(areal*r,lambda)
endif
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
ylm_orb=factor*accu
deallocate (array_coefs_A)
return
endif

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src/Pseudo/EZFIO.cfg
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@ -51,7 +51,7 @@ size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
[do_pseudo]
type: logical
doc: Using pseudo potential integral of not
doc: Using pseudo potential integral or not
interface: ezfio,provider,ocaml
default: False

2
src/Pseudo/README.rst
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@ -29,7 +29,7 @@ Documentation
`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_
Using pseudo potential integral of not
Using pseudo potential integral or not
`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L204>`_

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