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Added imaginary EZFIO arrays for one-e

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This commit is contained in:
Anthony Scemama 2019-12-02 18:18:30 +01:00
parent 6d064b9bf0
commit 46d61b4117
22 changed files with 223 additions and 355 deletions
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6
REPLACE
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@ -463,7 +463,7 @@ qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
qp_name disk_access_ao_integrals_erf qp_name disk_access_ao_integrals_erf
qp_name mo_bielec_integral_jj qp_name mo_bielec_integral_jj
qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
@ -835,3 +835,7 @@ qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e

42
ocaml/Input_mo_basis.ml
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@ -10,6 +10,7 @@ module Mo_basis : sig
mo_class : MO_class.t array; mo_class : MO_class.t array;
mo_occ : MO_occ.t array; mo_occ : MO_occ.t array;
mo_coef : (MO_coef.t array) array; mo_coef : (MO_coef.t array) array;
mo_coef_imag : (MO_coef.t array) array;
ao_md5 : MD5.t; ao_md5 : MD5.t;
} [@@deriving sexp] } [@@deriving sexp]
val read : unit -> t option val read : unit -> t option
@ -24,6 +25,7 @@ end = struct
mo_class : MO_class.t array; mo_class : MO_class.t array;
mo_occ : MO_occ.t array; mo_occ : MO_occ.t array;
mo_coef : (MO_coef.t array) array; mo_coef : (MO_coef.t array) array;
mo_coef_imag : (MO_coef.t array) array;
ao_md5 : MD5.t; ao_md5 : MD5.t;
} [@@deriving sexp] } [@@deriving sexp]
let get_default = Qpackage.get_ezfio_default "mo_basis" let get_default = Qpackage.get_ezfio_default "mo_basis"
@ -37,11 +39,17 @@ end = struct
let reorder b ordering = let reorder b ordering =
{ b with mo_coef = { b with
mo_coef =
Array.map (fun mo -> Array.map (fun mo ->
Array.init (Array.length mo) Array.init (Array.length mo)
(fun i -> mo.(ordering.(i))) (fun i -> mo.(ordering.(i)))
) b.mo_coef ) b.mo_coef ;
mo_coef_imag =
Array.map (fun mo ->
Array.init (Array.length mo)
(fun i -> mo.(ordering.(i)))
) b.mo_coef_imag
} }
let read_ao_md5 () = let read_ao_md5 () =
@ -121,6 +129,17 @@ end = struct
Array.sub a (j*ao_num) (ao_num) Array.sub a (j*ao_num) (ao_num)
) )
let read_mo_coef_imag () =
let a = Ezfio.get_mo_basis_mo_coef_imag ()
|> Ezfio.flattened_ezfio
|> Array.map MO_coef.of_float
in
let mo_num = read_mo_num () |> MO_number.to_int in
let ao_num = (Array.length a)/mo_num in
Array.init mo_num (fun j ->
Array.sub a (j*ao_num) (ao_num)
)
let read () = let read () =
if (Ezfio.has_mo_basis_mo_num ()) then if (Ezfio.has_mo_basis_mo_num ()) then
@ -130,6 +149,7 @@ end = struct
mo_class = read_mo_class (); mo_class = read_mo_class ();
mo_occ = read_mo_occ (); mo_occ = read_mo_occ ();
mo_coef = read_mo_coef (); mo_coef = read_mo_coef ();
mo_coef_imag = read_mo_coef_imag ();
ao_md5 = read_ao_md5 (); ao_md5 = read_ao_md5 ();
} }
else else
@ -137,6 +157,7 @@ end = struct
let mo_coef_to_string mo_coef = let mo_coef_to_string mo_coef =
(*TODO : add imaginary part here *)
let ao_num = Array.length mo_coef.(0) let ao_num = Array.length mo_coef.(0)
and mo_num = Array.length mo_coef in and mo_num = Array.length mo_coef in
let rec print_five imin imax = let rec print_five imin imax =
@ -222,6 +243,7 @@ MO coefficients ::
let to_string b = let to_string b =
(*TODO : add imaginary part here *)
Printf.sprintf " Printf.sprintf "
mo_label = \"%s\" mo_label = \"%s\"
mo_num = %s mo_num = %s
@ -281,7 +303,19 @@ mo_coef = %s
|> Array.to_list |> Array.to_list
|> List.concat |> List.concat
in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data
|> Ezfio.set_mo_basis_mo_coef |> Ezfio.set_mo_basis_mo_coef;
;;
let write_mo_coef_imag a =
let mo_num = Array.length a in
let ao_num = Array.length a.(0) in
let data =
Array.map (fun mo -> Array.map MO_coef.to_float mo
|> Array.to_list) a
|> Array.to_list
|> List.concat
in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data
|> Ezfio.set_mo_basis_mo_coef_imag;
;; ;;
let write let write
@ -290,6 +324,7 @@ mo_coef = %s
mo_class : MO_class.t array; mo_class : MO_class.t array;
mo_occ : MO_occ.t array; mo_occ : MO_occ.t array;
mo_coef : (MO_coef.t array) array; mo_coef : (MO_coef.t array) array;
mo_coef_imag : (MO_coef.t array) array;
ao_md5 : MD5.t; ao_md5 : MD5.t;
} = } =
write_mo_num mo_num; write_mo_num mo_num;
@ -297,6 +332,7 @@ mo_coef = %s
write_mo_class mo_class; write_mo_class mo_class;
write_mo_occ mo_occ; write_mo_occ mo_occ;
write_mo_coef mo_coef; write_mo_coef mo_coef;
write_mo_coef_imag mo_coef_imag;
write_md5 ao_md5 write_md5 ao_md5
;; ;;

34
src/ao_one_e_ints/EZFIO.cfg
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@ -1,10 +1,16 @@
[ao_integrals_e_n] [ao_integrals_n_e]
type: double precision type: double precision
doc: Nucleus-electron integrals in |AO| basis set doc: Nucleus-electron integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num) size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio interface: ezfio
[io_ao_integrals_e_n] [ao_integrals_n_e_imag]
type: double precision
doc: Imaginary part of the nucleus-electron integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_n_e]
type: Disk_access type: Disk_access
doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ] doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
@ -17,6 +23,12 @@ doc: Kinetic energy integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num) size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio interface: ezfio
[ao_integrals_kinetic_imag]
type: double precision
doc: Imaginary part of the kinetic energy integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_kinetic] [io_ao_integrals_kinetic]
type: Disk_access type: Disk_access
doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ] doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
@ -30,6 +42,12 @@ doc: Pseudopotential integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num) size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio interface: ezfio
[ao_integrals_pseudo_imag]
type: double precision
doc: Imaginary part of the pseudopotential integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_pseudo] [io_ao_integrals_pseudo]
type: Disk_access type: Disk_access
doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ] doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
@ -43,6 +61,12 @@ doc: Overlap integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num) size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio interface: ezfio
[ao_integrals_overlap_imag]
type: double precision
doc: Imaginary part of the overlap integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_overlap] [io_ao_integrals_overlap]
type: Disk_access type: Disk_access
doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ] doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
@ -56,6 +80,12 @@ doc: Combined integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num) size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio interface: ezfio
[ao_one_e_integrals_imag]
type: double precision
doc: Imaginary part of the combined integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_one_e_integrals] [io_ao_one_e_integrals]
type: Disk_access type: Disk_access
doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ] doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]

21
src/ao_one_e_ints/ao_one_e_ints.irp.f
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@ -27,3 +27,24 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
! One-electron Hamiltonian in the |AO| basis.
END_DOC
IF (read_ao_one_e_integrals) THEN
call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag)
ELSE
print *, irp_here, ': Not yet implemented'
stop -1
ENDIF
IF (write_ao_one_e_integrals) THEN
call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag)
print *, 'AO one-e integrals written to disk'
ENDIF
END_PROVIDER

22
src/ao_one_e_ints/kin_ao_ints.irp.f
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@ -149,3 +149,25 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals, (ao_num,ao_num)]
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, ao_kinetic_integrals_imag, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! Kinetic energy integrals in the |AO| basis.
!
! $\langle \chi_i |\hat{T}| \chi_j \rangle$
!
END_DOC
integer :: i,j,k,l
if (read_ao_integrals_kinetic) then
call ezfio_get_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals_imag)
print *, 'AO kinetic integrals read from disk'
else
print *, irp_here, ': Not yet implemented'
endif
if (write_ao_integrals_kinetic) then
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(ao_kinetic_integrals_imag)
print *, 'AO kinetic integrals written to disk'
endif
END_PROVIDER

41
src/ao_one_e_ints/pot_ao_ints.irp.f
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@ -12,8 +12,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
integer :: i,j,k,l,n_pt_in,m integer :: i,j,k,l,n_pt_in,m
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
if (read_ao_integrals_e_n) then if (read_ao_integrals_n_e) then
call ezfio_get_ao_one_e_ints_ao_integrals_e_n(ao_integrals_n_e) call ezfio_get_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
print *, 'AO N-e integrals read from disk' print *, 'AO N-e integrals read from disk'
else else
@ -76,13 +76,36 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
endif endif
if (write_ao_integrals_e_n) then if (write_ao_integrals_n_e) then
call ezfio_set_ao_one_e_ints_ao_integrals_e_n(ao_integrals_n_e) call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
print *, 'AO N-e integrals written to disk' print *, 'AO N-e integrals written to disk'
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_integrals_n_e_imag, (ao_num,ao_num)]
BEGIN_DOC
! Nucleus-electron interaction, in the |AO| basis set.
!
! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
END_DOC
implicit none
double precision :: alpha, beta, gama, delta
integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3)
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
if (read_ao_integrals_n_e) then
call ezfio_get_ao_one_e_ints_ao_integrals_n_e_imag(ao_integrals_n_e_imag)
print *, 'AO N-e integrals read from disk'
else
print *, irp_here, ': Not yet implemented'
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nucl_num)] BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nucl_num)]
BEGIN_DOC BEGIN_DOC
! Nucleus-electron interaction in the |AO| basis set, per atom A. ! Nucleus-electron interaction in the |AO| basis set, per atom A.
@ -166,7 +189,7 @@ double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,b
double precision :: P_center(3) double precision :: P_center(3)
double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
double precision :: V_e_n,const_factor,dist_integral,tmp double precision :: V_n_e,const_factor,dist_integral,tmp
double precision :: accu,epsilo,rint double precision :: accu,epsilo,rint
integer :: n_pt_out,lmax integer :: n_pt_out,lmax
include 'utils/constants.include.F' include 'utils/constants.include.F'
@ -178,7 +201,7 @@ double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,b
(A_center(3)/=C_center(3))) then (A_center(3)/=C_center(3))) then
continue continue
else else
NAI_pol_mult = V_e_n(power_A(1),power_A(2),power_A(3), & NAI_pol_mult = V_n_e(power_A(1),power_A(2),power_A(3), &
power_B(1),power_B(2),power_B(3),alpha,beta) power_B(1),power_B(2),power_B(3),alpha,beta)
return return
endif endif
@ -476,7 +499,7 @@ recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim)
endif endif
end end
double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta) double precision function V_n_e(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Primitve nuclear attraction between the two primitves centered on the same atom. ! Primitve nuclear attraction between the two primitves centered on the same atom.
@ -489,9 +512,9 @@ double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)
double precision :: alpha,beta double precision :: alpha,beta
double precision :: V_r, V_phi, V_theta double precision :: V_r, V_phi, V_theta
if(iand((a_x+b_x),1)==1.or.iand(a_y+b_y,1)==1.or.iand((a_z+b_z),1)==1)then if(iand((a_x+b_x),1)==1.or.iand(a_y+b_y,1)==1.or.iand((a_z+b_z),1)==1)then
V_e_n = 0.d0 V_n_e = 0.d0
else else
V_e_n = V_r(a_x+b_x+a_y+b_y+a_z+b_z+1,alpha+beta) & V_n_e = V_r(a_x+b_x+a_y+b_y+a_z+b_z+1,alpha+beta) &
* V_phi(a_x+b_x,a_y+b_y) & * V_phi(a_x+b_x,a_y+b_y) &
* V_theta(a_z+b_z,a_x+b_x+a_y+b_y+1) * V_theta(a_z+b_z,a_x+b_x+a_y+b_y+1)
endif endif

72
src/ao_one_e_ints_periodic/EZFIO.cfg
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@ -1,72 +0,0 @@
[ao_integrals_e_n]
type: double precision
doc: Nucleus-electron integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_e_n]
type: Disk_access
doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_kinetic]
type: double precision
doc: Kinetic energy integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_kinetic]
type: Disk_access
doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_pseudo]
type: double precision
doc: Pseudopotential integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_pseudo]
type: Disk_access
doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_overlap]
type: double precision
doc: Overlap integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_integrals_overlap]
type: Disk_access
doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_one_e_integrals]
type: double precision
doc: Combined integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
[io_ao_one_e_integrals]
type: Disk_access
doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: Read
[num_kpts]
type: integer
doc: Number of k-points
interface: ezfio,provider,ocaml
default: 1

2
src/ao_one_e_ints_periodic/NEED
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@ -1,2 +0,0 @@
ao_basis
pseudo

15
src/ao_one_e_ints_periodic/README.rst
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@ -1,15 +0,0 @@
==================
ao_one_e_integrals
==================
All the one-electron integrals in the periodic |AO| basis are here.
Warning: this is incompatible with non-periodic |AOs|.
The most important providers for usual quantum-chemistry calculation are:
* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis
* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis

29
src/ao_one_e_ints_periodic/ao_one_e_ints.irp.f
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@ -1,29 +0,0 @@
BEGIN_PROVIDER [ complex*16, ao_one_e_integrals,(ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag,(ao_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
! One-electron Hamiltonian in the |AO| basis.
END_DOC
IF (read_ao_one_e_integrals) THEN
call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
ELSE
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
IF (DO_PSEUDO) THEN
ao_one_e_integrals += ao_pseudo_integrals
ENDIF
ENDIF
DO j = 1, ao_num
ao_one_e_integrals_diag(j) = real(ao_one_e_integrals(j,j))
ENDDO
IF (write_ao_one_e_integrals) THEN
call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
print *, 'AO one-e integrals written to disk'
ENDIF
END_PROVIDER

136
src/ao_one_e_ints_periodic/ao_overlap.irp.f
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@ -1,136 +0,0 @@
BEGIN_PROVIDER [ complex*16, ao_overlap,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Overlap between atomic basis functions:
! :math:`\int \chi_i(r) \chi_j(r) dr)`
END_DOC
if (read_ao_integrals_overlap) then
call read_one_e_integrals_complex('ao_overlap', ao_overlap,&
size(ao_overlap,1), size(ao_overlap,2))
print *, 'AO overlap integrals read from disk'
else
print *, 'complex AO overlap integrals must be provided'
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Overlap between absolute value of atomic basis functions:
! :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
END_DOC
integer :: i,j
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i,j) &
!$OMP SHARED(ao_overlap_abs,ao_overlap,ao_num)
do j=1,ao_num
do i= 1,ao_num
ao_overlap_abs(i,j)= cdabs(ao_overlap(i,j))
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_inv,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Inverse of the overlap matrix
END_DOC
call get_pseudo_inverse_complex(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv,size(S_inv,1))
END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_half_inv, (AO_num,AO_num) ]
BEGIN_DOC
! :math:`X = S^{-1/2}` obtained by SVD
END_DOC
implicit none
integer :: num_linear_dependencies
integer :: LDA, LDC
double precision, allocatable :: D(:)
complex*16, allocatable :: U(:,:),Vt(:,:)
integer :: info, i, j, k
double precision, parameter :: threshold_overlap_AO_eigenvalues = 1.d-6
LDA = size(AO_overlap,1)
LDC = size(S_half_inv,1)
allocate( &
U(LDC,AO_num), &
Vt(LDA,AO_num), &
D(AO_num))
call svd_complex( &
AO_overlap,LDA, &
U,LDC, &
D, &
Vt,LDA, &
AO_num,AO_num)
num_linear_dependencies = 0
do i=1,AO_num
print*,D(i)
if(abs(D(i)) <= threshold_overlap_AO_eigenvalues) then
D(i) = 0.d0
num_linear_dependencies += 1
else
ASSERT (D(i) > 0.d0)
D(i) = 1.d0/sqrt(D(i))
endif
do j=1,AO_num
S_half_inv(j,i) = (0.d0,0.d0)
enddo
enddo
write(*,*) 'linear dependencies',num_linear_dependencies
do k=1,AO_num
if(D(k) /= 0.d0) then
do j=1,AO_num
do i=1,AO_num
S_half_inv(i,j) = S_half_inv(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_half, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! :math:`S^{1/2}`
END_DOC
integer :: i,j,k
complex*16, allocatable :: U(:,:)
complex*16, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
allocate(U(ao_num,ao_num),Vt(ao_num,ao_num),D(ao_num))
call svd_complex(ao_overlap,size(ao_overlap,1),U,size(U,1),D,Vt,size(Vt,1),ao_num,ao_num)
do i=1,ao_num
D(i) = dsqrt(D(i))
do j=1,ao_num
S_half(j,i) = (0.d0,0.d0)
enddo
enddo
do k=1,ao_num
do j=1,ao_num
do i=1,ao_num
S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
enddo
deallocate(U,Vt,D)
END_PROVIDER

5
src/ao_one_e_ints_periodic/aos_kpts.irp.f
View File

@ -1,5 +0,0 @@
BEGIN_PROVIDER [integer, ao_num_per_kpt ]
implicit none
ao_num_per_kpt = ao_num / num_kpts
END_PROVIDER

18
src/ao_one_e_ints_periodic/kin_ao_ints.irp.f
View File

@ -1,18 +0,0 @@
BEGIN_PROVIDER [complex*16, ao_kinetic_integrals, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! array of the priminitve basis kinetic integrals
! \langle \chi_i |\hat{T}| \chi_j \rangle
END_DOC
if (read_ao_integrals_kinetic) then
call read_one_e_integrals_complex('ao_kinetic_integrals', ao_kinetic_integrals,&
size(ao_kinetic_integrals,1), size(ao_kinetic_integrals,2))
print *, 'AO kinetic integrals read from disk'
else
print *, 'complex AO kinetic integrals must be provided'
stop
endif
END_PROVIDER

28
src/ao_one_e_ints_periodic/pot_ao_ints.irp.f
View File

@ -1,28 +0,0 @@
BEGIN_PROVIDER [ complex*16, ao_integrals_n_e, (ao_num,ao_num)]
BEGIN_DOC
! Nucleus-electron interaction, in the |AO| basis set.
!
! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
END_DOC
if (read_ao_integrals_e_n) then
call read_one_e_integrals_complex('ao_ne_integral', ao_integrals_n_e, &
size(ao_integrals_n_e,1), size(ao_integrals_n_e,2))
print *, 'AO N-e integrals read from disk'
else
print *, 'complex AO N-e integrals must be provided'
stop
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nucl_num)]
BEGIN_DOC
! Nucleus-electron interaction in the |AO| basis set, per atom A.
!
! :math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle`
END_DOC
print *, 'ao_nucl_elec_integral_per_atom not implemented for k-points'
stop
END_PROVIDER

25
src/ao_one_e_ints_periodic/pot_ao_pseudo_ints.irp.f
View File

@ -1,25 +0,0 @@
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! Pseudo-potential integrals in the |AO| basis set.
END_DOC
if (read_ao_integrals_pseudo) then
call ezfio_get_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals)
print *, 'AO pseudopotential integrals read from disk'
else
if (do_pseudo) then
print *, irp_here, 'Not yet implemented'
stop -1
endif
endif
if (write_ao_integrals_pseudo) then
call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals)
print *, 'AO pseudopotential integrals written to disk'
endif
END_PROVIDER

3
src/ao_one_e_ints_periodic/test.irp.f
View File

@ -1,3 +0,0 @@
program test
print *, ' hello'
end

2
src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f
View File

@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num,mo_num) ]
BEGIN_DOC BEGIN_DOC
! Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration ! Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
! !
! Usefull to track some orbitals ! Useful to track some orbitals
END_DOC END_DOC
END_PROVIDER END_PROVIDER

10
src/determinants/ref_bitmask.irp.f
View File

@ -1,7 +1,7 @@
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ] BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
@ -23,19 +23,19 @@
ref_bitmask_energy = 0.d0 ref_bitmask_energy = 0.d0
ref_bitmask_one_e_energy = 0.d0 ref_bitmask_one_e_energy = 0.d0
ref_bitmask_kinetic_energy = 0.d0 ref_bitmask_kinetic_energy = 0.d0
ref_bitmask_e_n_energy = 0.d0 ref_bitmask_n_e_energy = 0.d0
ref_bitmask_two_e_energy = 0.d0 ref_bitmask_two_e_energy = 0.d0
do i = 1, elec_beta_num do i = 1, elec_beta_num
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2)) ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2)) ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
enddo enddo
do i = elec_beta_num+1,elec_alpha_num do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
enddo enddo
do j= 1, elec_alpha_num do j= 1, elec_alpha_num
@ -55,7 +55,7 @@
ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
enddo enddo
enddo enddo
ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy
ref_bitmask_energy_ab = 0.d0 ref_bitmask_energy_ab = 0.d0
do i = 1, elec_alpha_num do i = 1, elec_alpha_num

6
src/mo_basis/EZFIO.cfg
View File

@ -9,6 +9,12 @@ doc: Coefficient of the i-th |AO| on the j-th |MO|
interface: ezfio interface: ezfio
size: (ao_basis.ao_num,mo_basis.mo_num) size: (ao_basis.ao_num,mo_basis.mo_num)
[mo_coef_imag]
type: double precision
doc: Imaginary part of the MO coefficient of the i-th |AO| on the j-th |MO|
interface: ezfio
size: (ao_basis.ao_num,mo_basis.mo_num)
[mo_label] [mo_label]
type: character*(64) type: character*(64)
doc: Label characterizing the MOS (Local, Canonical, Natural, *etc*) doc: Label characterizing the MOS (Local, Canonical, Natural, *etc*)

2
src/mo_basis/NEED
View File

@ -1,3 +1,3 @@
ao_basis ao_basis
ao_one_e_ints
electrons electrons
ao_one_e_ints

53
src/mo_basis/mos.irp.f
View File

@ -93,6 +93,59 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_imag, (ao_num,mo_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on |AO| basis set
!
! mo_coef_imag(i,j) = coefficient of the i-th |AO| on the jth |MO|
!
! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
END_DOC
integer :: i, j
double precision, allocatable :: buffer(:,:)
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
! Coefs
call ezfio_has_mo_basis_mo_coef_imag(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(exists, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_coef_imag with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
call ezfio_get_mo_basis_mo_coef_imag(mo_coef_imag)
write(*,*) 'Read mo_coef_imag'
endif
IRP_IF MPI
call MPI_BCAST( mo_coef_imag, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_coef_imag with MPI'
endif
IRP_ENDIF
else
! Orthonormalized AO basis
do i=1,mo_num
do j=1,ao_num
mo_coef_imag(j,i) = 0.d0
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ] BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

6
src/nuclei/EZFIO.cfg
View File

@ -31,3 +31,9 @@ default: None
doc: Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|) doc: Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
type:double precision type:double precision
interface: ezfio interface: ezfio
[periodic]
type: logical
doc: If true, the calculation uses periodic boundary conditions
interface: ezfio, provider, ocaml
default: false