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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2022-01-25 22:41:05 +01:00
commit 1824e23ab4
47 changed files with 2125 additions and 540 deletions
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2
INSTALL.rst
View File

@ -206,7 +206,7 @@ ZeroMQ and its Fortran binding
.. code:: bash
cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
cp f77_zmq_free.h ${QP_ROOT}/src/zmq/f77_zmq.h
Zlib

63
config/ifort_2019_mpi_rome.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback -shared-intel
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

2
config/ifort_2021_avx.cfg
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@ -7,7 +7,7 @@
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL

2
config/ifort_2021_avx_mpi.cfg
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@ -7,7 +7,7 @@
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL

63
config/ifort_2021_mpi_rome.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback -shared-intel
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

63
config/ifort_2021_rome.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback -shared-intel
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

2
config/ifort_2021_sse4.cfg
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@ -7,7 +7,7 @@
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL

2
config/ifort_2021_sse4_mpi.cfg
View File

@ -7,7 +7,7 @@
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL

2
config/ifort_2021_xHost.cfg
View File

@ -7,7 +7,7 @@
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL

60
ocaml/qp_create_ezfio.ml
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@ -91,7 +91,7 @@ let run ?o b au c d m p cart xyz_file =
| Element e -> Element.to_string e
| Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e)
in
Hashtbl.find basis_table key
Hashtbl.find basis_table key
in
let temp_filename =
@ -132,7 +132,7 @@ let run ?o b au c d m p cart xyz_file =
Element.to_string elem.Atom.element
in
Hashtbl.add basis_table key new_channel
) nuclei
) nuclei
end
| Some (key, basis) -> (*Aux basis *)
begin
@ -277,6 +277,16 @@ let run ?o b au c d m p cart xyz_file =
) nuclei
in
let z_core =
List.map (fun x ->
Positive_int.to_int x.Pseudo.n_elec
|> float_of_int
) pseudo
in
let nucl_num = (List.length z_core) in
Ezfio.set_pseudo_nucl_charge_remove (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |] ~data:z_core);
let molecule =
let n_elec_to_remove =
List.fold_left (fun accu x ->
@ -293,13 +303,13 @@ let run ?o b au c d m p cart xyz_file =
Molecule.nuclei =
let charges =
list_map (fun x -> Positive_int.to_int x.Pseudo.n_elec
|> Float.of_int) pseudo
|> Float.of_int) pseudo
|> Array.of_list
in
List.mapi (fun i x ->
{ x with Atom.charge = (Charge.to_float x.Atom.charge) -. charges.(i)
|> Charge.of_float }
) molecule.Molecule.nuclei
) molecule.Molecule.nuclei
}
in
let nuclei =
@ -356,11 +366,11 @@ let run ?o b au c d m p cart xyz_file =
in
if (x > accu) then x
else accu
) 0 x.Pseudo.non_local
) 0 x.Pseudo.non_local
in
if (x > accu) then x
else accu
) 0 pseudo
) 0 pseudo
in
let kmax =
@ -368,10 +378,10 @@ let run ?o b au c d m p cart xyz_file =
list_map (fun x ->
List.filter (fun (y,_) ->
(Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i)
x.Pseudo.non_local
|> List.length ) pseudo
x.Pseudo.non_local
|> List.length ) pseudo
|> List.fold_left (fun accu x ->
if accu > x then accu else x) 0
if accu > x then accu else x) 0
)
|> Array.fold_left (fun accu i ->
if i > accu then i else accu) 0
@ -396,11 +406,11 @@ let run ?o b au c d m p cart xyz_file =
in
tmp_array_dz_k.(i).(j) <- y;
tmp_array_n_k.(i).(j) <- z;
) x.Pseudo.local
) x.Pseudo.local
) pseudo ;
let concat_2d tmp_array =
let data =
Array.map Array.to_list tmp_array
Array.map Array.to_list tmp_array
|> Array.to_list
|> List.concat
in
@ -438,14 +448,14 @@ let run ?o b au c d m p cart xyz_file =
tmp_array_dz_kl.(k).(i).(j) <- y;
tmp_array_n_kl.(k).(i).(j) <- z;
last_idx.(k) <- i+1;
) x.Pseudo.non_local
) x.Pseudo.non_local
) pseudo ;
let concat_3d tmp_array =
let data =
Array.map (fun x ->
Array.map Array.to_list x
|> Array.to_list
|> List.concat) tmp_array
|> List.concat) tmp_array
|> Array.to_list
|> List.concat
in
@ -513,8 +523,8 @@ let run ?o b au c d m p cart xyz_file =
Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b;
Ezfio.set_basis_basis b;
let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
and ao_power=
let l = list_map (fun (x,_,_) -> x) long_basis in
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@
@ -526,7 +536,7 @@ let run ?o b au c d m p cart xyz_file =
else s) 0 ao_prim_num
in
let gtos =
list_map (fun (_,x,_) -> x) long_basis
list_map (fun (_,x,_) -> x) long_basis
in
let create_expo_coef ec =
@ -534,10 +544,10 @@ let run ?o b au c d m p cart xyz_file =
begin match ec with
| `Coefs -> list_map (fun x->
list_map (fun (_,coef) ->
AO_coef.to_float coef) x.Gto.lc) gtos
AO_coef.to_float coef) x.Gto.lc) gtos
| `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
end
in
let rec get_n n accu = function
@ -567,7 +577,7 @@ let run ?o b au c d m p cart xyz_file =
list_map ( fun (g,_) -> g.Gto.lc ) basis
in
let ang_mom =
list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
let x, _ = List.hd l in
Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
) lc
@ -577,7 +587,7 @@ let run ?o b au c d m p cart xyz_file =
|> List.concat
in
let coef =
list_map (fun l ->
list_map (fun l ->
list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
) lc
|> List.concat
@ -610,14 +620,14 @@ let run ?o b au c d m p cart xyz_file =
~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |]
~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
) ;
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
|> List.fold_left (fun accu i ->
match accu with
| [] -> [(1,i)]
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
) []
@ -713,7 +723,7 @@ If a file with the same name as the basis set exists, this file will be read. O
anonymous "FILE" Mandatory "Input file in xyz format or z-matrix.";
]
|> set_specs
|> set_specs
end;
@ -737,7 +747,7 @@ If a file with the same name as the basis set exists, this file will be read. O
| None -> 0
| Some x -> ( if x.[0] = 'm' then
~- (int_of_string (String.sub x 1 (String.length x - 1)))
else
else
int_of_string x )
in

26
src/ao_basis/aos_in_r.irp.f
View File

@ -12,21 +12,21 @@ double precision function ao_value(i,r)
integer :: power_ao(3)
double precision :: accu,dx,dy,dz,r2
num_ao = ao_nucl(i)
power_ao(1:3)= ao_power(i,1:3)
center_ao(1:3) = nucl_coord(num_ao,1:3)
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
r2 = dx*dx + dy*dy + dz*dz
dx = dx**power_ao(1)
dy = dy**power_ao(2)
dz = dz**power_ao(3)
! power_ao(1:3)= ao_power(i,1:3)
! center_ao(1:3) = nucl_coord(num_ao,1:3)
! dx = (r(1) - center_ao(1))
! dy = (r(2) - center_ao(2))
! dz = (r(3) - center_ao(3))
! r2 = dx*dx + dy*dy + dz*dz
! dx = dx**power_ao(1)
! dy = dy**power_ao(2)
! dz = dz**power_ao(3)
accu = 0.d0
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
enddo
! do m=1,ao_prim_num(i)
! beta = ao_expo_ordered_transp(m,i)
! accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
! enddo
ao_value = accu * dx * dy * dz
end

15
src/bitmask/bitmasks_routines.irp.f
View File

@ -268,6 +268,21 @@ subroutine print_spindet(string,Nint)
end
subroutine print_det_one_dimension(string,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Subroutine to print the content of a determinant using the '+-' notation
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint)
character*(2048) :: output(1)
call bitstring_to_str( output(1), string, Nint )
print *, trim(output(1))
end
logical function is_integer_in_string(bite,string,Nint)
use bitmasks
implicit none

6
src/cipsi/EZFIO.cfg
View File

@ -1,9 +1,3 @@
[pert_2rdm]
type: logical
doc: If true, computes the one- and two-body rdms with perturbation theory
interface: ezfio,provider,ocaml
default: False
[save_wf_after_selection]
type: logical
doc: If true, saves the wave function after the selection, before the diagonalization

1
src/cipsi/NEED
View File

@ -2,5 +2,4 @@ perturbation
zmq
mpi
iterations
two_body_rdm
csf

4
src/cipsi/cipsi.irp.f
View File

@ -70,8 +70,8 @@ subroutine run_cipsi
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
(sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. &
(sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'

183
src/cipsi/pert_rdm_providers.irp.f
View File

@ -1,183 +0,0 @@
use bitmasks
use omp_lib
BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
use f77_zmq
implicit none
call omp_init_lock(pert_2rdm_lock)
END_PROVIDER
BEGIN_PROVIDER [integer, n_orb_pert_rdm]
implicit none
n_orb_pert_rdm = n_act_orb
END_PROVIDER
BEGIN_PROVIDER [integer, list_orb_reverse_pert_rdm, (mo_num)]
implicit none
list_orb_reverse_pert_rdm = list_act_reverse
END_PROVIDER
BEGIN_PROVIDER [integer, list_orb_pert_rdm, (n_orb_pert_rdm)]
implicit none
list_orb_pert_rdm = list_act
END_PROVIDER
BEGIN_PROVIDER [double precision, pert_2rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm)]
implicit none
pert_2rdm_provider = 0.d0
END_PROVIDER
subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, psi_det_connection, psi_coef_connection_reverse, n_det_connection)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: n_det_connection
double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
integer, intent(in) :: i_generator, sp, h1, h2
double precision, intent(in) :: mat(N_states, mo_num, mo_num)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
type(pt2_type), intent(inout) :: pt2_data
type(selection_buffer), intent(inout) :: buf
logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate, jstate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef(N_states)
double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift
logical, external :: detEq
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,:)
integer :: nkeys
integer :: sze_buff
sze_buff = 5 * mo_num ** 2
allocate(keys(4,sze_buff),values(sze_buff))
nkeys = 0
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
E_shift = 0.d0
if (h0_type == 'CFG') then
j = det_to_configuration(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
endif
do p1=1,mo_num
if(bannedOrb(p1, s1)) cycle
ib = 1
if(sp /= 3) ib = p1+1
do p2=ib,mo_num
! -----
! /!\ Generating only single excited determinants doesn't work because a
! determinant generated by a single excitation may be doubly excited wrt
! to a determinant of the future. In that case, the determinant will be
! detected as already generated when generating in the future with a
! double excitation.
!
! if (.not.do_singles) then
! if ((h1 == p1) .or. (h2 == p2)) then
! cycle
! endif
! endif
!
! if (.not.do_doubles) then
! if ((h1 /= p1).and.(h2 /= p2)) then
! cycle
! endif
! endif
! -----
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles
if (number_of_particles(det)>0) then
cycle
endif
if (number_of_holes(det)>0) then
cycle
endif
endif
if (do_ddci) then
logical, external :: is_a_two_holes_two_particles
if (is_a_two_holes_two_particles(det)) then
cycle
endif
endif
if (do_only_1h1p) then
logical, external :: is_a_1h1p
if (.not.is_a_1h1p(det)) cycle
endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
sum_e_pert = 0d0
integer :: degree
call get_excitation_degree(det,HF_bitmask,degree,N_int)
if(degree == 2)cycle
do istate=1,N_states
delta_E = E0(istate) - Hii + E_shift
alpha_h_psi = mat(istate, p1, p2)
val = alpha_h_psi + alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val * val)
if (delta_E < 0.d0) then
tmp = -tmp
endif
e_pert = 0.5d0 * (tmp - delta_E)
coef(istate) = e_pert / alpha_h_psi
print*,e_pert,coef,alpha_h_psi
pt2_data % pt2(istate) += e_pert
pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi
enddo
do istate=1,N_states
alpha_h_psi = mat(istate, p1, p2)
e_pert = coef(istate) * alpha_h_psi
do jstate=1,N_states
pt2_data % overlap(jstate,jstate) = coef(istate) * coef(jstate)
enddo
if (weight_selection /= 5) then
! Energy selection
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
else
! Variance selection
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
endif
end do
call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
if(sum_e_pert <= buf%mini) then
call add_to_selection_buffer(buf, det, sum_e_pert)
end if
end do
end do
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
end

4
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -131,8 +131,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii selection_weight pseudo_sym
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
PROVIDE list_act list_inact list_core list_virt list_del seniority_max
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
if (h0_type == 'CFG') then
PROVIDE psi_configuration_hii det_to_configuration

30
src/cipsi/selection.irp.f
View File

@ -464,14 +464,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
allocate (fullminilist (N_int, 2, fullinteresting(0)), &
minilist (N_int, 2, interesting(0)) )
if(pert_2rdm)then
allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
do i=1,fullinteresting(0)
do j = 1, N_states
coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
enddo
enddo
endif
! if(pert_2rdm)then
! allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
! do i=1,fullinteresting(0)
! do j = 1, N_states
! coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
! enddo
! enddo
! endif
do i=1,fullinteresting(0)
do k=1,N_int
@ -531,19 +531,19 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
if(.not.pert_2rdm)then
! if(.not.pert_2rdm)then
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
else
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
endif
! else
! call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
! endif
end if
enddo
if(s1 /= s2) monoBdo = .false.
enddo
deallocate(fullminilist,minilist)
if(pert_2rdm)then
deallocate(coef_fullminilist_rev)
endif
! if(pert_2rdm)then
! deallocate(coef_fullminilist_rev)
! endif
enddo
enddo
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)

4
src/cipsi/stochastic_cipsi.irp.f
View File

@ -69,8 +69,8 @@ subroutine run_stochastic_cipsi
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
(sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. &
(sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'

223
src/cipsi/update_2rdm.irp.f
View File

@ -1,223 +0,0 @@
use bitmasks
subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: n_det_connection,sze_buff
double precision, intent(in) :: coef(N_states)
integer(bit_kind), intent(in) :: det(N_int,2)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
integer, intent(inout) :: keys(4,sze_buff),nkeys
double precision, intent(inout) :: values(sze_buff)
integer :: i,j
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase, contrib
do i = 1, n_det_connection
call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
if(degree.gt.2)cycle
contrib = 0.d0
do j = 1, N_states
contrib += state_average_weight(j) * psi_coef_connection_reverse(j,i) * phase * coef(j)
enddo
! case of single excitations
if(degree == 1)then
if (nkeys + 6 * elec_alpha_num .ge. sze_buff)then
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
nkeys = 0
endif
call update_buffer_single_exc_rdm(det,psi_det_connection(1,1,i),exc,phase,contrib,nkeys,keys,values,sze_buff)
else
!! case of double excitations
! if (nkeys + 4 .ge. sze_buff)then
! call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
! nkeys = 0
! endif
! call update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
endif
enddo
!call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
!nkeys = 0
end
subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: sze_buff
integer(bit_kind), intent(in) :: det1(N_int,2)
integer(bit_kind), intent(in) :: det2(N_int,2)
integer,intent(in) :: exc(0:2,2,2)
double precision,intent(in) :: phase, contrib
integer, intent(inout) :: nkeys, keys(4,sze_buff)
double precision, intent(inout):: values(sze_buff)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2),ispin,other_spin
integer :: h1,h2,p1,p2,i
call bitstring_to_list_ab(det1, occ, n_occ_ab, N_int)
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
p1 = exc(1,2,1)
ispin = 1
other_spin = 2
else
! Mono beta
h1 = exc(1,1,2)
p1 = exc(1,2,2)
ispin = 2
other_spin = 1
endif
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
!update the alpha/beta part
do i = 1, n_occ_ab(other_spin)
h2 = occ(i,other_spin)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
!update the same spin part
!do i = 1, n_occ_ab(ispin)
! h2 = occ(i,ispin)
! if(list_orb_reverse_pert_rdm(h2).lt.0)return
! h2 = list_orb_reverse_pert_rdm(h2)
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
!
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
!enddo
end
subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: sze_buff
integer,intent(in) :: exc(0:2,2,2)
double precision,intent(in) :: phase, contrib
integer, intent(inout) :: nkeys, keys(4,sze_buff)
double precision, intent(inout):: values(sze_buff)
integer :: h1,h2,p1,p2
if (exc(0,1,1) == 1) then
! Double alpha/beta
h1 = exc(1,1,1)
h2 = exc(1,1,2)
p1 = exc(1,2,1)
p2 = exc(1,2,2)
! check if the orbitals involved are within the orbital range
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
if(list_orb_reverse_pert_rdm(p2).lt.0)return
p2 = list_orb_reverse_pert_rdm(p2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = p1
keys(2,nkeys) = p2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
else
if (exc(0,1,1) == 2) then
! Double alpha/alpha
h1 = exc(1,1,1)
h2 = exc(2,1,1)
p1 = exc(1,2,1)
p2 = exc(2,2,1)
else if (exc(0,1,2) == 2) then
! Double beta
h1 = exc(1,1,2)
h2 = exc(2,1,2)
p1 = exc(1,2,2)
p2 = exc(2,2,2)
endif
! check if the orbitals involved are within the orbital range
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
if(list_orb_reverse_pert_rdm(p2).lt.0)return
p2 = list_orb_reverse_pert_rdm(p2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p1
keys(4,nkeys) = p2
endif
end

2
src/cipsi/zmq_selection.irp.f
View File

@ -22,7 +22,7 @@ subroutine ZMQ_selection(N_in, pt2_data)
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')

481
src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f Normal file
View File

@ -0,0 +1,481 @@
subroutine davidson_general_ext_rout(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
use mmap_module
implicit none
BEGIN_DOC
! Generic Davidson diagonalization with ONE DIAGONAL DRESSING OPERATOR
!
! Dress_jj : DIAGONAL DRESSING of the Hamiltonian
!
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
!
! u_in : guess coefficients on the various states. Overwritten on exit
!
! sze : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
!
! Initial guess vectors are not necessarily orthonormal
!
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
END_DOC
integer, intent(in) :: sze, N_st, N_st_diag_in
double precision, intent(in) :: H_jj(sze),Dress_jj(sze)
double precision, intent(inout) :: u_in(sze,N_st_diag_in)
double precision, intent(out) :: energies(N_st)
external hcalc
integer :: iter, N_st_diag
integer :: i,j,k,l,m
logical, intent(inout) :: converged
double precision, external :: u_dot_v, u_dot_u
integer :: k_pairs, kl
integer :: iter2, itertot
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
double precision, allocatable :: residual_norm(:)
character*(16384) :: write_buffer
double precision :: to_print(2,N_st)
double precision :: cpu, wall
integer :: shift, shift2, itermax, istate
double precision :: r1, r2, alpha
integer :: nproc_target
integer :: order(N_st_diag_in)
double precision :: cmax
double precision, allocatable :: U(:,:), overlap(:,:)!, S_d(:,:)
double precision, pointer :: W(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
include 'constants.include.F'
N_st_diag = N_st_diag_in
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_full to ', N_st_diag*3
stop -1
endif
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
itertot = 0
if (state_following) then
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
else
allocate(overlap(1,1)) ! avoid 'if' for deallocate
endif
overlap = 0.d0
provide threshold_davidson !nthreads_davidson
call write_time(6)
write(6,'(A)') ''
write(6,'(A)') 'Davidson Diagonalization'
write(6,'(A)') '------------------------'
write(6,'(A)') ''
! Find max number of cores to fit in memory
! -----------------------------------------
nproc_target = nproc
double precision :: rss
integer :: maxab
maxab = sze
m=1
disk_based = .False.
call resident_memory(rss)
do
r1 = 8.d0 * &! bytes
( dble(sze)*(N_st_diag*itermax) &! U
+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
+ 2.0d0*(N_st_diag*itermax)**2 &! h,y
+ 2.d0*(N_st_diag*itermax) &! s2,lambda
+ 1.d0*(N_st_diag) &! residual_norm
! In H_S2_u_0_nstates_zmq
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
+ 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
+ nproc_target * &! In OMP section
( 1.d0*(N_int*maxab) &! buffer
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
) / 1024.d0**3
if (nproc_target == 0) then
call check_mem(r1,irp_here)
nproc_target = 1
exit
endif
if (r1+rss < qp_max_mem) then
exit
endif
if (itermax > 4) then
itermax = itermax - 1
else if (m==1.and.disk_based_davidson) then
m=0
disk_based = .True.
itermax = 6
else
nproc_target = nproc_target - 1
endif
enddo
nthreads_davidson = nproc_target
TOUCH nthreads_davidson
call write_int(6,N_st,'Number of states')
call write_int(6,N_st_diag,'Number of states in diagonalization')
call write_int(6,sze,'Number of basis functions')
call write_int(6,nproc_target,'Number of threads for diagonalization')
call write_double(6, r1, 'Memory(Gb)')
if (disk_based) then
print *, 'Using swap space to reduce RAM'
endif
double precision, allocatable :: H_jj_tmp(:)
ASSERT (N_st > 0)
ASSERT (sze > 0)
allocate(H_jj_tmp(sze))
do i=1,sze
H_jj_tmp(i) = H_jj(i) + Dress_jj(i)
enddo
!---------------
write(6,'(A)') ''
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = 'Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy Residual '
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
allocate(W(sze,N_st_diag*itermax))
allocate( &
! Large
U(sze,N_st_diag*itermax), &
! Small
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), &
lambda(N_st_diag*itermax))
h = 0.d0
U = 0.d0
y = 0.d0
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
! Davidson iterations
! ===================
converged = .False.
! Initialize from N_st to N_st_diat with gaussian random numbers
! to be sure to have overlap with any eigenvectors
do k=N_st+1,N_st_diag
u_in(k,k) = 10.d0
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
enddo
enddo
! Normalize all states
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo
! Copy from the guess input "u_in" to the working vectors "U"
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
do while (.not.converged)
itertot = itertot+1
if (itertot == 8) then
exit
endif
do iter=1,itermax-1
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
call ortho_qr(U,size(U,1),sze,shift2)
call ortho_qr(U,size(U,1),sze,shift2)
! it does W = H U with W(sze,N_st_diag),U(sze,N_st_diag)
! where sze is the size of the vector, N_st_diag is the number of states
call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
! Compute then the DIAGONAL PART OF THE DRESSING
! <i|W_k> += Dress_jj(i) * <i|U>
call dressing_diag_uv(W(1,shift+1),U(1,shift+1),Dress_jj,N_st_diag_in,sze)
else
! Already computed in update below
continue
endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), &
0.d0, h, size(h,1))
! Diagonalize h y = lambda y
! ---------------
call lapack_diag(lambda,y,h,size(h,1),shift2)
if (state_following) then
overlap = -1.d0
do k=1,shift2
do i=1,shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,N_st
cmax = -1.d0
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,N_st_diag
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k=1,N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k=1,N_st
overlap(k,1) = lambda(k)
enddo
do k=1,N_st
l = order(k)
if (k /= l) then
lambda(k) = overlap(l,1)
endif
enddo
endif
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
! Compute residual vector and davidson step
! -----------------------------------------
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
/max(H_jj_tmp(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k)
to_print(2,k) = residual_norm(k)
endif
enddo
!$OMP END PARALLEL DO
if ((itertot>1).and.(iter == 1)) then
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence
if (iter > 1) then
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
endif
do k=1,N_st
if (residual_norm(k) > 1.e8) then
print *, 'Davidson failed'
stop -1
endif
enddo
if (converged) then
exit
endif
logical, external :: qp_stop
if (qp_stop()) then
converged = .True.
exit
endif
enddo
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze
W(i,k) = u_in(i,k)
enddo
enddo
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
call ortho_qr(U,size(U,1),sze,N_st_diag)
call ortho_qr(U,size(U,1),sze,N_st_diag)
do j=1,N_st_diag
k=1
do while ((k<sze).and.(U(k,j) == 0.d0))
k = k+1
enddo
if (U(k,j) * u_in(k,j) < 0.d0) then
do i=1,sze
W(i,j) = -W(i,j)
enddo
endif
enddo
enddo
do k=1,N_st
energies(k) = lambda(k)
enddo
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') trim(write_buffer)
write(6,'(A)') ''
call write_time(6)
deallocate(W)
deallocate ( &
residual_norm, &
U, h, &
y, &
lambda &
)
deallocate(overlap)
FREE nthreads_davidson
end
subroutine hcalc_template(v,u,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Template of routine for the application of H
!
! Here, it is done with the Hamiltonian matrix
!
! on the set of determinants of psi_det
!
! Computes $v = H | u \rangle$
!
END_DOC
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u(sze,N_st)
double precision, intent(inout) :: v(sze,N_st)
integer :: i,j,istate
v = 0.d0
do istate = 1, N_st
do i = 1, sze
do j = 1, sze
v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
enddo
enddo
do i = 1, sze
v(i,istate) += u(i,istate) * nuclear_repulsion
enddo
enddo
end
subroutine dressing_diag_uv(v,u,dress_diag,N_st,sze)
implicit none
BEGIN_DOC
! Routine that computes the diagonal part of the dressing
!
! v(i) += u(i) * dress_diag(i)
!
! !!!!!!!! WARNING !!!!!!!! the vector v is not initialized
!
! !!!!!!!! SO MAKE SURE THERE ARE SOME MEANINGFUL VALUES IN THERE
END_DOC
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u(sze,N_st),dress_diag(sze)
double precision, intent(inout) :: v(sze,N_st)
integer :: i,istate
do istate = 1, N_st
do i = 1, sze
v(i,istate) += dress_diag(i) * u(i,istate)
enddo
enddo
end

518
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@ -0,0 +1,518 @@
subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies,sze,N_st,N_st_diag,converged,hcalc)
use mmap_module
BEGIN_DOC
! Generic Davidson diagonalization with TWO DRESSING VECTORS
!
! Dress_jj : DIAGONAL DRESSING of the Hamiltonian
!
! Dressing_vec : COLUMN / LINE DRESSING VECTOR
!
! idx_dress : position of the basis function used to use the Dressing_vec (usually the largest coeff)
!
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
!
! u_in : guess coefficients on the various states. Overwritten on exit
!
! sze : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
!
! Initial guess vectors are not necessarily orthonormal
!
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
END_DOC
implicit none
integer, intent(in) :: sze, N_st, N_st_diag, idx_dress
double precision, intent(in) :: H_jj(sze),Dress_jj(sze),Dressing_vec(sze,N_st)
double precision, intent(inout) :: u_in(sze,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
logical, intent(out) :: converged
external hcalc
double precision, allocatable :: H_jj_tmp(:)
ASSERT (N_st > 0)
ASSERT (sze > 0)
allocate(H_jj_tmp(sze))
do i=1,sze
H_jj_tmp(i) = H_jj(i) + Dress_jj(i)
enddo
do k=1,N_st
do i=1,sze
H_jj_tmp(i) += u_in(i,k) * Dressing_vec(i,k)
enddo
enddo
integer :: iter
integer :: i,j,k,l,m
double precision, external :: u_dot_v, u_dot_u
integer :: k_pairs, kl
integer :: iter2, itertot
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
double precision, allocatable :: s_tmp(:,:)
double precision, allocatable :: residual_norm(:),inv_c_idx_dress_vec(:)
character*(16384) :: write_buffer
double precision :: to_print(2,N_st),inv_c_idx_dress
double precision :: cpu, wall
integer :: shift, shift2, itermax, istate
double precision :: r1, r2, alpha
logical :: state_ok(N_st_diag*davidson_sze_max)
integer :: nproc_target
integer :: order(N_st_diag)
double precision :: cmax
double precision, allocatable :: U(:,:), overlap(:,:)
double precision, pointer :: W(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag*davidson_sze_max)
allocate(inv_c_idx_dress_vec(N_st))
inv_c_idx_dress = 1.d0/u_in(idx_dress,1)
do i = 1, N_st
inv_c_idx_dress_vec(i) = 1.d0/u_in(idx_dress,i)
enddo
include 'constants.include.F'
integer :: N_st_diag_in
N_st_diag_in = N_st_diag
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
if (N_st_diag_in*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_full to ', N_st_diag_in*3
stop -1
endif
itermax = max(2,min(davidson_sze_max, sze/N_st_diag_in))+1
itertot = 0
if (state_following) then
allocate(overlap(N_st_diag_in*itermax, N_st_diag_in*itermax))
else
allocate(overlap(1,1)) ! avoid 'if' for deallocate
endif
overlap = 0.d0
call write_time(6)
write(6,'(A)') ''
write(6,'(A)') 'Davidson Diagonalization'
write(6,'(A)') '------------------------'
write(6,'(A)') ''
! Find max number of cores to fit in memory
! -----------------------------------------
nproc_target = nproc
double precision :: rss
integer :: maxab
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
m=1
disk_based = .False.
call resident_memory(rss)
do
r1 = 8.d0 * &! bytes
( dble(sze)*(N_st_diag_in*itermax) &! U
+ 1.0d0*dble(sze*m)*(N_st_diag_in*itermax) &! W
+ 3.0d0*(N_st_diag_in*itermax)**2 &! h,y,s_tmp
+ 1.d0*(N_st_diag_in*itermax) &! lambda
+ 1.d0*(N_st_diag_in) &! residual_norm
! In H_u_0_nstates_zmq
+ 2.d0*(N_st_diag_in*N_det) &! u_t, v_t, on collector
+ 2.d0*(N_st_diag_in*N_det) &! u_t, v_t, on slave
+ 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_*
+ nproc_target * &! In OMP section
( 1.d0*(N_int*maxab) &! buffer
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
) / 1024.d0**3
if (nproc_target == 0) then
call check_mem(r1,irp_here)
nproc_target = 1
exit
endif
if (r1+rss < qp_max_mem) then
exit
endif
if (itermax > 4) then
itermax = itermax - 1
else if (m==1.and.disk_based_davidson) then
m=0
disk_based = .True.
itermax = 6
else
nproc_target = nproc_target - 1
endif
enddo
nthreads_davidson = nproc_target
TOUCH nthreads_davidson
call write_int(6,N_st,'Number of states')
call write_int(6,N_st_diag_in,'Number of states in diagonalization')
call write_int(6,sze,'Number of basis functions ')
call write_int(6,nproc_target,'Number of threads for diagonalization')
call write_double(6, r1, 'Memory(Gb)')
if (disk_based) then
print *, 'Using swap space to reduce RAM'
endif
!---------------
write(6,'(A)') ''
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = 'Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy Residual '
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
allocate(W(sze,N_st_diag_in*itermax))
allocate( &
! Large
U(sze,N_st_diag_in*itermax), &
! Small
h(N_st_diag_in*itermax,N_st_diag_in*itermax), &
y(N_st_diag_in*itermax,N_st_diag_in*itermax), &
s_tmp(N_st_diag_in*itermax,N_st_diag_in*itermax), &
residual_norm(N_st_diag_in), &
lambda(N_st_diag_in*itermax))
h = 0.d0
U = 0.d0
y = 0.d0
s_tmp = 0.d0
ASSERT (N_st > 0)
ASSERT (N_st_diag_in >= N_st)
ASSERT (sze > 0)
! Davidson iterations
! ===================
converged = .False.
do k=N_st+1,N_st_diag_in
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
enddo
u_in(k,k) = u_in(k,k) + 10.d0
enddo
do k=1,N_st_diag_in
call normalize(u_in(1,k),sze)
enddo
do k=1,N_st_diag_in
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
do while (.not.converged)
itertot = itertot+1
if (itertot == 2) then
exit
endif
do iter=1,itermax-1
shift = N_st_diag_in*(iter-1)
shift2 = N_st_diag_in*iter
if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag_in,sze)
! Compute then the DIAGONAL PART OF THE DRESSING
! <i|W_k> += Dress_jj(i) * <i|U>
call dressing_diag_uv(W(1,shift+1),U(1,shift+1),Dress_jj,N_st_diag_in,sze)
else
! Already computed in update below
continue
endif
if (N_st == 1) then
l = idx_dress
double precision :: f
f = inv_c_idx_dress
do istate=1,N_st_diag_in
do i=1,sze
W(i,shift+istate) += Dressing_vec(i,1) *f * U(l,shift+istate)
W(l,shift+istate) += Dressing_vec(i,1) *f * U(i,shift+istate)
enddo
enddo
else
print*,'dav_double_dressed routine not yet implemented for N_st > 1'
!
! call dgemm('T','N', N_st, N_st_diag_in, sze, 1.d0, &
! psi_coef, size(psi_coef,1), &
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N', sze, N_st_diag_in, N_st, 1.0d0, &
! Dressing_vec, size(Dressing_vec,1), s_tmp, size(s_tmp,1), &
! 1.d0, W(1,shift+1), size(W,1))
!
!
! call dgemm('T','N', N_st, N_st_diag_in, sze, 1.d0, &
! Dressing_vec, size(Dressing_vec,1), &
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N', sze, N_st_diag_in, N_st, 1.0d0, &
! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
! 1.d0, W(1,shift+1), size(W,1))
!
endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), &
0.d0, h, size(h,1))
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), U, size(U,1), &
0.d0, s_tmp, size(s_tmp,1))
! Diagonalize h
! ---------------
integer :: lwork, info
double precision, allocatable :: work(:)
y = h
lwork = -1
allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
lwork = int(work(1))
deallocate(work)
allocate(work(lwork))
call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
deallocate(work)
if (info /= 0) then
stop 'DSYGV Diagonalization failed'
endif
! Compute Energy for each eigenvector
! -----------------------------------
call dgemm('N','N',shift2,shift2,shift2, &
1.d0, h, size(h,1), y, size(y,1), &
0.d0, s_tmp, size(s_tmp,1))
call dgemm('T','N',shift2,shift2,shift2, &
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
0.d0, h, size(h,1))
do k=1,shift2
lambda(k) = h(k,k)
enddo
if (state_following) then
overlap = -1.d0
do k=1,shift2
do i=1,shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,N_st
cmax = -1.d0
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,N_st_diag_in
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k=1,N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k=1,N_st
overlap(k,1) = lambda(k)
enddo
endif
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
call dgemm('N','N', sze, N_st_diag_in, shift2, &
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
call dgemm('N','N', sze, N_st_diag_in, shift2, &
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
! Compute residual vector and davidson step
! -----------------------------------------
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag_in
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
/max(H_jj_tmp(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k)
to_print(2,k) = residual_norm(k)
endif
enddo
!$OMP END PARALLEL DO
if ((itertot>1).and.(iter == 1)) then
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence
if (iter > 1) then
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
endif
do k=1,N_st
if (residual_norm(k) > 1.d8) then
print *, 'Davidson failed'
stop -1
endif
enddo
if (converged) then
exit
endif
logical, external :: qp_stop
if (qp_stop()) then
converged = .True.
exit
endif
enddo
! Re-contract U and update W
! --------------------------------
call dgemm('N','N', sze, N_st_diag_in, shift2, 1.d0, &
W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag_in
do i=1,sze
W(i,k) = u_in(i,k)
enddo
enddo
call dgemm('N','N', sze, N_st_diag_in, shift2, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag_in
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
enddo
call nullify_small_elements(sze,N_st_diag_in,U,size(U,1),threshold_davidson_pt2)
do k=1,N_st_diag_in
do i=1,sze
u_in(i,k) = U(i,k)
enddo
enddo
do k=1,N_st_diag_in
energies(k) = lambda(k)
enddo
write_buffer = '======'
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') trim(write_buffer)
write(6,'(A)') ''
call write_time(6)
deallocate(W)
deallocate ( &
residual_norm, &
U, overlap, &
h, y, s_tmp, &
lambda &
)
FREE nthreads_davidson
end
subroutine dressing_diag_uv(v,u,dress_diag,N_st,sze)
implicit none
BEGIN_DOC
! Routine that computes the diagonal part of the dressing
!
! v(i) += u(i) * dress_diag(i)
!
! !!!!!!!! WARNING !!!!!!!! the vector v is not initialized
!
! !!!!!!!! SO MAKE SURE THERE ARE SOME MEANINGFUL VALUES IN THERE
END_DOC
integer, intent(in) :: N_st,sze
double precision, intent(in) :: u(sze,N_st),dress_diag(sze)
double precision, intent(inout) :: v(sze,N_st)
integer :: i,istate
do istate = 1, N_st
do i = 1, sze
v(i,istate) += dress_diag(i) * u(i,istate)
enddo
enddo
end

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@ -0,0 +1,485 @@
subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_diag,dressing_state,dressing_vec,idress,converged,hcalc)
use mmap_module
implicit none
BEGIN_DOC
! Davidson diagonalization.
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! sze : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: sze, N_st, N_st_diag,idress
double precision, intent(inout) :: u_in(sze,N_st_diag)
double precision, intent(inout) :: H_jj(sze)
double precision, intent(out) :: energies(N_st_diag)
double precision, intent(in) :: dressing_vec(sze,N_st)
integer, intent(in) :: dressing_state
logical, intent(out) :: converged
external hcalc
double precision :: f
integer :: iter
integer :: i,j,k,l,m
double precision, external :: u_dot_v, u_dot_u
integer :: k_pairs, kl
integer :: iter2, itertot
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
double precision, allocatable :: s_tmp(:,:)
double precision :: diag_h_mat_elem
double precision, allocatable :: residual_norm(:)
character*(16384) :: write_buffer
double precision :: to_print(2,N_st)
double precision :: cpu, wall
integer :: shift, shift2, itermax, istate
double precision :: r1, r2, alpha
logical :: state_ok(N_st_diag*davidson_sze_max)
integer :: nproc_target
integer :: order(N_st_diag)
double precision :: cmax
double precision, allocatable :: U(:,:), overlap(:,:)
double precision, pointer :: W(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag*davidson_sze_max)
!!!! TO CHANGE !!!!
integer :: idx_dress(1)
idx_dress = idress
if (dressing_state > 0) then
do k=1,N_st
do i=1,sze
H_jj(i) += u_in(i,k) * dressing_vec(i,k)
enddo
enddo
endif
l = idx_dress(1)
f = 1.0d0/u_in(l,1)
include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_full to ', N_st_diag*3
stop -1
endif
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
itertot = 0
if (state_following) then
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
else
allocate(overlap(1,1)) ! avoid 'if' for deallocate
endif
overlap = 0.d0
provide threshold_davidson !nthreads_davidson
call write_time(6)
write(6,'(A)') ''
write(6,'(A)') 'Davidson Diagonalization'
write(6,'(A)') '------------------------'
write(6,'(A)') ''
! Find max number of cores to fit in memory
! -----------------------------------------
nproc_target = nproc
double precision :: rss
integer :: maxab
! maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
maxab = sze
m=1
disk_based = .False.
call resident_memory(rss)
do
r1 = 8.d0 * &! bytes
( dble(sze)*(N_st_diag*itermax) &! U
+ 1.0d0*dble(sze*m)*(N_st_diag*itermax) &! W
+ 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp
+ 1.d0*(N_st_diag*itermax) &! lambda
+ 1.d0*(N_st_diag) &! residual_norm
! In H_u_0_nstates_zmq
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on collector
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on slave
+ 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_*
+ nproc_target * &! In OMP section
( 1.d0*(N_int*maxab) &! buffer
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
) / 1024.d0**3
if (nproc_target == 0) then
call check_mem(r1,irp_here)
nproc_target = 1
exit
endif
if (r1+rss < qp_max_mem) then
exit
endif
if (itermax > 4) then
itermax = itermax - 1
else if (m==1.and.disk_based_davidson) then
m=0
disk_based = .True.
itermax = 6
else
nproc_target = nproc_target - 1
endif
enddo
nthreads_davidson = nproc_target
TOUCH nthreads_davidson
call write_int(6,N_st,'Number of states')
call write_int(6,N_st_diag,'Number of states in diagonalization')
call write_int(6,sze,'Number of basis function')
call write_int(6,nproc_target,'Number of threads for diagonalization')
call write_double(6, r1, 'Memory(Gb)')
if (disk_based) then
print *, 'Using swap space to reduce RAM'
endif
!---------------
write(6,'(A)') ''
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = 'Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy Residual '
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
allocate(W(sze,N_st_diag*itermax))
allocate( &
! Large
U(sze,N_st_diag*itermax), &
! Small
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), &
lambda(N_st_diag*itermax))
h = 0.d0
U = 0.d0
y = 0.d0
s_tmp = 0.d0
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
! Davidson iterations
! ===================
converged = .False.
do k=N_st+1,N_st_diag
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
enddo
u_in(k,k) = u_in(k,k) + 10.d0
enddo
! Normalize all states
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo
! Copy from the guess input "u_in" to the working vectors "U"
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
do while (.not.converged)
itertot = itertot+1
if (itertot == 8) then
exit
endif
do iter=1,itermax-1
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
call ortho_qr(U,size(U,1),sze,shift2)
call ortho_qr(U,size(U,1),sze,shift2)
! it does W = H U with W(sze,N_st_diag),U(sze,N_st_diag)
! where sze is the size of the vector, N_st_diag is the number of states
call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
else
! Already computed in update below
continue
endif
if (dressing_state > 0) then
if (N_st == 1) then
do istate=1,N_st_diag
do i=1,sze
W(i,shift+istate) += dressing_vec(i,1) *f * U(l,shift+istate)
W(l,shift+istate) += dressing_vec(i,1) *f * U(i,shift+istate)
enddo
enddo
else
print*,'Not implemented yet for multi state ...'
stop
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
! psi_coef, size(psi_coef,1), &
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
! dressing_vec, size(dressing_vec,1), s_tmp, size(s_tmp,1), &
! 1.d0, W(1,shift+1), size(W,1))
!
!
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
! dressing_vec, size(dressing_vec,1), &
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
! 1.d0, W(1,shift+1), size(W,1))
endif
endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), &
0.d0, h, size(h,1))
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), U, size(U,1), &
0.d0, s_tmp, size(s_tmp,1))
! Diagonalize h
! ---------------
integer :: lwork, info
double precision, allocatable :: work(:)
y = h
lwork = -1
allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
lwork = int(work(1))
deallocate(work)
allocate(work(lwork))
call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info)
deallocate(work)
if (info /= 0) then
stop 'DSYGV Diagonalization failed'
endif
! Compute Energy for each eigenvector
! -----------------------------------
call dgemm('N','N',shift2,shift2,shift2, &
1.d0, h, size(h,1), y, size(y,1), &
0.d0, s_tmp, size(s_tmp,1))
call dgemm('T','N',shift2,shift2,shift2, &
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
0.d0, h, size(h,1))
do k=1,shift2
lambda(k) = h(k,k)
enddo
if (state_following) then
overlap = -1.d0
do k=1,shift2
do i=1,shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,N_st
cmax = -1.d0
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,N_st_diag
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k=1,N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k=1,N_st
overlap(k,1) = lambda(k)
enddo
endif
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
! Compute residual vector and davidson step
! -----------------------------------------
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k)
to_print(2,k) = residual_norm(k)
endif
enddo
!$OMP END PARALLEL DO
if ((itertot>1).and.(iter == 1)) then
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence
if (iter > 1) then
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
endif
do k=1,N_st
if (residual_norm(k) > 1.d8) then
print *, 'Davidson failed'
stop -1
endif
enddo
if (converged) then
exit
endif
logical, external :: qp_stop
if (qp_stop()) then
converged = .True.
exit
endif
enddo
! Re-contract U and update W
! --------------------------------
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze
W(i,k) = u_in(i,k)
enddo
enddo
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
enddo
call nullify_small_elements(sze,N_st_diag,U,size(U,1),threshold_davidson_pt2)
do k=1,N_st_diag
do i=1,sze
u_in(i,k) = U(i,k)
enddo
enddo
do k=1,N_st_diag
energies(k) = lambda(k)
enddo
write_buffer = '======'
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') trim(write_buffer)
write(6,'(A)') ''
call write_time(6)
deallocate(W)
deallocate ( &
residual_norm, &
U, overlap, &
h, y, s_tmp, &
lambda &
)
FREE nthreads_davidson
end

34
src/dav_general_mat/dav_ext_rout.irp.f
View File

@ -1,15 +1,15 @@
subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc)
subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
use mmap_module
implicit none
BEGIN_DOC
! Davidson diagonalization with specific diagonal elements of the H matrix
! Generic Davidson diagonalization
!
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
!
! u_in : guess coefficients on the various states. Overwritten on exit
!
! dim_in : leftmost dimension of u_in
! sze : leftmost dimension of u_in
!
! sze : Number of determinants
!
@ -21,9 +21,9 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
!
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
END_DOC
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in
integer, intent(in) :: sze, N_st, N_st_diag_in
double precision, intent(in) :: H_jj(sze)
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
double precision, intent(inout) :: u_in(sze,N_st_diag_in)
double precision, intent(out) :: energies(N_st)
external hcalc
@ -157,19 +157,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
write(6,'(A)') write_buffer(1:6+41*N_st)
! if (disk_based) then
! ! Create memory-mapped files for W and S
! type(c_ptr) :: ptr_w, ptr_s
! integer :: fd_s, fd_w
! call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
! 8, fd_w, .False., ptr_w)
! call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
! 4, fd_s, .False., ptr_s)
! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
! call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
! else
allocate(W(sze,N_st_diag*itermax))
! endif
allocate(W(sze,N_st_diag*itermax))
allocate( &
! Large
@ -233,7 +221,6 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
call ortho_qr(U,size(U,1),sze,shift2)
call ortho_qr(U,size(U,1),sze,shift2)
@ -357,6 +344,9 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
enddo
! Re-contract U and update W
! --------------------------------
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
@ -372,8 +362,8 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
U(i,k) = u_in(i,k)
enddo
enddo
call ortho_qr(U,size(U,1),sze,N_st_diag)
call ortho_qr(U,size(U,1),sze,N_st_diag)
call ortho_qr(U,size(U,1),sze,N_st_diag)
call ortho_qr(U,size(U,1),sze,N_st_diag)
do j=1,N_st_diag
k=1
do while ((k<sze).and.(U(k,j) == 0.d0))
@ -398,7 +388,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
write(6,'(A)') ''
call write_time(6)
deallocate(W)
deallocate(W)
deallocate ( &
residual_norm, &

39
src/dav_general_mat/test_dav.irp.f
View File

@ -8,12 +8,13 @@ program test_dav
touch read_wf
PROVIDE threshold_davidson nthreads_davidson
call routine
call test_dav_dress
end
subroutine routine
implicit none
double precision, allocatable :: u_in(:,:), H_jj(:), energies(:),h_mat(:,:)
integer :: dim_in,sze,N_st,N_st_diag_in,dressing_state
integer :: dim_in,sze,N_st,N_st_diag_in
logical :: converged
integer :: i,j
external hcalc_template
@ -21,9 +22,8 @@ subroutine routine
N_st_diag_in = N_states_diag
sze = N_det
dim_in = sze
dressing_state = 0
!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st))
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st_diag_in))
u_in = 0.d0
do i = 1, N_st
u_in(1,i) = 1.d0
@ -42,7 +42,38 @@ subroutine routine
print*,'energies = ',energies
!!! hcalc_template is the routine that computes v = H u
!!! and you can use the routine "davidson_general_ext_rout"
call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
call davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc_template)
print*,'energies = ',energies
end
subroutine test_dav_dress
implicit none
double precision, allocatable :: u_in(:,:), H_jj(:), energies(:)
integer :: sze,N_st,N_st_diag_in,dressing_state
logical :: converged
integer :: i,j
external hcalc_template
double precision, allocatable :: dressing_vec(:)
integer :: idress
N_st = N_states
N_st_diag_in = N_states_diag
sze = N_det
dressing_state = 0
idress = 1
!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
allocate(u_in(sze,N_st_diag_in),H_jj(sze),energies(N_st_diag_in))
allocate(dressing_vec(sze))
dressing_vec = 0.d0
u_in = 0.d0
do i = 1, N_st
u_in(1,i) = 1.d0
enddo
do i = 1, sze
H_jj(i) = H_matrix_all_dets(i,i) + nuclear_repulsion
enddo
print*,'dressing davidson '
call davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_diag_in,dressing_state,dressing_vec,idress,converged,hcalc_template)
print*,'energies(1) = ',energies(1)
end

2
src/davidson_dressed/diagonalize_ci.irp.f
View File

@ -12,7 +12,7 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
enddo
do j=1,min(N_det,N_states)
write(st,'(I4)') j
call write_double(6,CI_energy_dressed(j),'Energy of state '//trim(st))
call write_double(6,CI_energy_dressed(j),'Energy dressed of state '//trim(st))
call write_double(6,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
enddo

3
src/determinants/EZFIO.cfg
View File

@ -140,5 +140,4 @@ default: False
type: Threshold
doc: Cut-off to apply to the CI coefficients when the wave function is stored
interface: ezfio,provider,ocaml
default: 0.
default: 1.e-14

38
src/determinants/density_matrix.irp.f
View File

@ -268,6 +268,44 @@ subroutine set_natural_mos
soft_touch mo_occ
end
subroutine save_natural_mos_canon_label
implicit none
BEGIN_DOC
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
! the |MO| basis
END_DOC
call set_natural_mos_canon_label
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
call orthonormalize_mos
call save_mos
end
subroutine set_natural_mos_canon_label
implicit none
BEGIN_DOC
! Set natural orbitals, obtained by diagonalization of the one-body density matrix
! in the |MO| basis
END_DOC
character*(64) :: label
double precision, allocatable :: tmp(:,:)
label = "Canonical"
integer :: i,j,iorb,jorb
do i = 1, n_virt_orb
iorb = list_virt(i)
do j = 1, n_core_inact_act_orb
jorb = list_core_inact_act(j)
enddo
enddo
call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
soft_touch mo_occ
end
subroutine set_natorb_no_ov_rot
implicit none
BEGIN_DOC

31
src/determinants/slater_rules.irp.f
View File

@ -438,7 +438,7 @@ subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
use bitmasks
implicit none
BEGIN_DOC
! Gives the inidices(+1) of the bits set to 1 in the bit string
! Gives the indices(+1) of the bits set to 1 in the bit string
! For alpha/beta determinants.
END_DOC
integer, intent(in) :: Nint
@ -472,6 +472,35 @@ subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
end
!subroutine bitstring_to_list( string, list, n_elements, Nint)
! use bitmasks
! implicit none
! BEGIN_DOC
! ! Gives the indices(+1) of the bits set to 1 in the bit string
! END_DOC
! integer, intent(in) :: Nint
! integer(bit_kind), intent(in) :: string(Nint)
! integer, intent(out) :: list(Nint*bit_kind_size)
! integer, intent(out) :: n_elements
!
! integer :: i, j, ishift
! integer(bit_kind) :: l
!
! n_elements = 0
! ishift = 1
! do i=1,Nint
! l = string(i)
! do while (l /= 0_bit_kind)
! j = trailz(l)
! n_elements = n_elements + 1
! l = ibclr(l,j)
! list(n_elements) = ishift+j
! enddo
! ishift = ishift + bit_kind_size
! enddo
!
!end
subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
use bitmasks

21
src/determinants/utils.irp.f
View File

@ -8,6 +8,7 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
double precision :: hij
integer :: degree(N_det),idx(0:N_det)
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
print*,'Providing the H_matrix_all_dets ...'
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
do i =1,N_det
@ -18,6 +19,26 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
enddo
enddo
!$OMP END PARALLEL DO
print*,'H_matrix_all_dets done '
END_PROVIDER
BEGIN_PROVIDER [ double precision, H_matrix_diag_all_dets,(N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! |H| matrix on the basis of the Slater determinants defined by psi_det
END_DOC
integer :: i
double precision :: hij
integer :: degree(N_det)
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,hij,degree) &
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_diag_all_dets)
do i =1,N_det
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij)
H_matrix_diag_all_dets(i) = hij
enddo
!$OMP END PARALLEL DO
END_PROVIDER

5
src/dft_keywords/EZFIO.cfg
View File

@ -16,3 +16,8 @@ doc: Percentage of HF exchange in the DFT model
interface: ezfio,provider,ocaml
default: 0.
[mu_dft_type]
type: character*(32)
doc: type of mu(r) for rsdft [ cst ]
interface: ezfio, provider, ocaml
default: cst

1
src/dft_one_e/NEED
View File

@ -6,3 +6,4 @@ ao_one_e_ints
ao_two_e_ints
mo_two_e_erf_ints
ao_two_e_erf_ints
mu_of_r

70
src/dft_one_e/mu_erf_dft.irp.f
View File

@ -8,3 +8,73 @@ BEGIN_PROVIDER [double precision, mu_erf_dft]
mu_erf_dft = mu_erf
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)]
implicit none
integer :: i
if(mu_dft_type == "Read")then
call ezfio_get_mu_of_r_mu_of_r_disk(mu_of_r_dft)
else
do i = 1, n_points_final_grid
if(mu_dft_type == "cst")then
mu_of_r_dft(i) = mu_erf_dft
else if(mu_dft_type == "hf")then
mu_of_r_dft(i) = mu_of_r_hf(i)
else if(mu_dft_type == "rsc")then
mu_of_r_dft(i) = mu_rsc_of_r(i)
else if(mu_dft_type == "grad_rho")then
mu_of_r_dft(i) = mu_grad_rho(i)
else
print*,'mu_dft_type is not of good type = ',mu_dft_type
print*,'it must be of type Read, cst, hf, rsc'
print*,'Stopping ...'
stop
endif
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_rsc_of_r, (n_points_final_grid)]
implicit none
integer :: i
double precision :: mu_rs_c,rho,r(3), dm_a, dm_b
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
rho = dm_a + dm_b
mu_rsc_of_r(i) = mu_rs_c(rho)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_grad_rho, (n_points_final_grid)]
implicit none
integer :: i
double precision :: mu_grad_rho_func, r(3)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
mu_grad_rho(i) = mu_grad_rho_func(r)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_dft_average]
implicit none
integer :: i
double precision :: mu_rs_c,rho,r(3), dm_a, dm_b
mu_of_r_dft_average = 0.d0
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
rho = dm_a + dm_b
if(mu_of_r_dft(i).gt.1.d+3)cycle
mu_of_r_dft_average += rho * mu_of_r_dft(i) * final_weight_at_r_vector(i)
enddo
mu_of_r_dft_average = mu_of_r_dft_average / dble(elec_alpha_num + elec_beta_num)
print*,'mu_of_r_dft_average = ',mu_of_r_dft_average
END_PROVIDER

37
src/dft_utils_func/mu_of_r_dft.irp.f Normal file
View File

@ -0,0 +1,37 @@
double precision function mu_rs_c(rho)
implicit none
double precision, intent(in) :: rho
include 'constants.include.F'
double precision :: cst_rs,alpha_rs,rs
cst_rs = (4.d0 * dacos(-1.d0)/3.d0)**(-1.d0/3.d0)
alpha_rs = 2.d0 * dsqrt((9.d0 * dacos(-1.d0)/4.d0)**(-1.d0/3.d0)) / sqpi
rs = cst_rs * rho**(-1.d0/3.d0)
mu_rs_c = alpha_rs/dsqrt(rs)
end
double precision function mu_grad_rho_func(r)
implicit none
double precision , intent(in) :: r(3)
integer :: m
double precision :: rho, dm_a, dm_b, grad_dm_a(3), grad_dm_b(3)
double precision :: eta, grad_rho(3), grad_sqr
eta = mu_erf
call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
rho = dm_a + dm_b
do m = 1,3
grad_rho(m) = grad_dm_a(m) + grad_dm_b(m)
enddo
grad_sqr=0.d0
do m = 1,3
grad_sqr=grad_sqr+grad_rho(m)*grad_rho(m)
enddo
grad_sqr = dsqrt(grad_sqr)
if (rho<1.d-12) then
mu_grad_rho_func = 1.d-10
else
mu_grad_rho_func = eta * grad_sqr / rho
endif
end

39
src/dft_utils_in_r/ints_grad.irp.f Normal file
View File

@ -0,0 +1,39 @@
BEGIN_PROVIDER [ double precision, mo_grad_ints, (mo_num, mo_num,3)]
implicit none
BEGIN_DOC
! mo_grad_ints(i,j,m) = <phi_i^MO | d/dx | phi_j^MO>
END_DOC
integer :: i,j,ipoint,m
double precision :: weight
mo_grad_ints = 0.d0
do m = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do j = 1, mo_num
do i = 1, mo_num
mo_grad_ints(i,j,m) += mos_grad_in_r_array(j,ipoint,m) * mos_in_r_array(i,ipoint) * weight
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_grad_ints_transp, (3,mo_num, mo_num)]
implicit none
BEGIN_DOC
! mo_grad_ints(i,j,m) = <phi_i^MO | d/dx | phi_j^MO>
END_DOC
integer :: i,j,ipoint,m
double precision :: weight
do m = 1, 3
do j = 1, mo_num
do i = 1, mo_num
mo_grad_ints_transp(m,i,j) = mo_grad_ints(i,j,m)
enddo
enddo
enddo
END_PROVIDER

18
src/functionals/sr_lda.irp.f
View File

@ -21,7 +21,9 @@
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_sr_lda(istate) += weight * e_x
enddo
enddo
@ -48,7 +50,9 @@
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
energy_c_sr_lda(istate) += weight * e_c
enddo
enddo
@ -122,8 +126,10 @@ END_PROVIDER
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num
aos_sr_vc_alpha_lda_w(j,i,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
aos_sr_vc_beta_lda_w(j,i,istate) = sr_vc_b * aos_in_r_array(j,i)*weight
@ -147,8 +153,6 @@ END_PROVIDER
double precision :: mu,weight
double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b
double precision, allocatable :: rhoa(:),rhob(:)
double precision :: mu_local
mu_local = mu_erf_dft
allocate(rhoa(N_states), rhob(N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
@ -158,6 +162,8 @@ END_PROVIDER
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
double precision :: mu_local
mu_local = mu_of_r_dft(i)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num

14
src/functionals/sr_pbe.irp.f
View File

@ -35,9 +35,11 @@
grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
double precision :: mu_local
mu_local = mu_of_r_dft(i)
! inputs
call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_x_sr_pbe(istate) += ex * weight
@ -135,8 +137,10 @@ END_PROVIDER
grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
double precision :: mu_local
mu_local = mu_of_r_dft(i)
! inputs
call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
vx_rho_a *= weight
@ -292,8 +296,10 @@ END_PROVIDER
grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo
double precision :: mu_local
mu_local = mu_of_r_dft(i)
! inputs
call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
vx_rho_a *= weight

2
src/iterations/print_summary.irp.f
View File

@ -98,7 +98,7 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
enddo
endif
call print_energy_components()
! call print_energy_components()
end subroutine

2
src/kohn_sham_rs/rs_ks_scf.irp.f
View File

@ -17,7 +17,7 @@ program rs_ks_scf
print*, '**************************'
print*, 'mu_erf_dft = ',mu_erf_dft
print*, '**************************'
call check_coherence_functional
! call check_coherence_functional
call create_guess
call orthonormalize_mos
call run

3
src/mo_basis/mos_in_r.irp.f
View File

@ -1,6 +1,9 @@
subroutine give_all_mos_at_r(r,mos_array)
implicit none
BEGIN_DOC
! mos_array(i) = ith MO function evaluated at "r"
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_array(mo_num)
double precision :: aos_array(ao_num)

30
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -302,21 +302,21 @@ end
integer(key_kind) :: idx
double precision :: tmp
icount = 1 ! Avoid division by zero
do j=1,mo_num
do i=1,j-1
call two_e_integrals_index(i,j,j,i,idx)
!DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,tmp)
banned_excitation(i,j) = dabs(tmp) < 1.d-14
banned_excitation(j,i) = banned_excitation(i,j)
if (banned_excitation(i,j)) icount = icount+2
enddo
enddo
use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1%
if (use_banned_excitation) then
print *, 'Using sparsity of exchange integrals'
endif
!icount = 1 ! Avoid division by zero
!do j=1,mo_num
! do i=1,j-1
! call two_e_integrals_index(i,j,j,i,idx)
! !DIR$ FORCEINLINE
! call map_get(mo_integrals_map,idx,tmp)
! banned_excitation(i,j) = dabs(tmp) < 1.d-14
! banned_excitation(j,i) = banned_excitation(i,j)
! if (banned_excitation(i,j)) icount = icount+2
! enddo
!enddo
!use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1%
!if (use_banned_excitation) then
! print *, 'Using sparsity of exchange integrals'
!endif
END_PROVIDER

6
src/pseudo/EZFIO.cfg
View File

@ -10,7 +10,7 @@ type:integer
interface: ezfio,provider
[pseudo_n_k]
doc: Number of gaussians in the local component
doc: Powers of r - 2 in the local component
type: integer
interface: ezfio,provider
size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
@ -38,7 +38,7 @@ type:integer
interface: ezfio,provider
[pseudo_n_kl]
doc: Number of functions in the non-local component
doc: Powers of r - 2 in the non-local component
type: integer
interface: ezfio,provider
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
@ -69,7 +69,7 @@ default: 1000
[pseudo_grid_rmax]
type: double precision
doc: R_max of the QMC grid
doc: R_max of the QMC grid
interface: ezfio,provider,ocaml
default: 10.0

1
src/tools/NEED
View File

@ -2,3 +2,4 @@ fci
mo_two_e_erf_ints
aux_quantities
hartree_fock
two_body_rdm

2
src/tools/molden.irp.f
View File

@ -52,8 +52,8 @@ program molden
l += 1
if (l > ao_num) exit
enddo
write(i_unit_output,*)''
enddo
write(i_unit_output,*)''
enddo

24
src/tools/save_natorb_no_ref.irp.f Normal file
View File

@ -0,0 +1,24 @@
program save_natorb
implicit none
BEGIN_DOC
! Save natural |MOs| into the |EZFIO|.
!
! This program reads the wave function stored in the |EZFIO| directory,
! extracts the corresponding natural orbitals and setd them as the new
! |MOs|.
!
! If this is a multi-state calculation, the density matrix that produces
! the natural orbitals is obtained from an average of the density
! matrices of each state with the corresponding
! :option:`determinants state_average_weight`
END_DOC
read_wf = .True.
touch read_wf
call save_natural_mos_canon_label
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
end

0
src/davidson/print_e_components.irp.f → src/two_body_rdm/print_e_components.irp.f
View File