mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Merge branch 'develop'
This commit is contained in:
commit
afcac055ca
244
ocaml/Pseudo.ml
244
ocaml/Pseudo.ml
@ -124,23 +124,27 @@ let to_string t =
|
||||
let find in_channel element =
|
||||
In_channel.seek in_channel 0L;
|
||||
|
||||
let element_read, old_pos =
|
||||
ref Element.X,
|
||||
let loop, element_read, old_pos =
|
||||
ref true,
|
||||
ref None,
|
||||
ref (In_channel.pos in_channel)
|
||||
in
|
||||
while !element_read <> element
|
||||
|
||||
while !loop
|
||||
do
|
||||
let buffer =
|
||||
old_pos := In_channel.pos in_channel;
|
||||
match In_channel.input_line in_channel with
|
||||
| Some line -> String.split ~on:' ' line
|
||||
|> List.hd_exn
|
||||
| None -> ""
|
||||
in
|
||||
try
|
||||
element_read := Element.of_string buffer
|
||||
let buffer =
|
||||
old_pos := In_channel.pos in_channel;
|
||||
match In_channel.input_line in_channel with
|
||||
| Some line -> String.split ~on:' ' line
|
||||
|> List.hd_exn
|
||||
| None -> raise End_of_file
|
||||
in
|
||||
element_read := Some (Element.of_string buffer);
|
||||
loop := !element_read <> (Some element)
|
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with
|
||||
| Element.ElementError _ -> ()
|
||||
| End_of_file -> loop := false
|
||||
done ;
|
||||
In_channel.seek in_channel !old_pos;
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!element_read
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@ -148,124 +152,126 @@ let find in_channel element =
|
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|
||||
(** Read the Pseudopotential in GAMESS format *)
|
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let read_element in_channel element =
|
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ignore (find in_channel element);
|
||||
|
||||
let rec read result =
|
||||
match In_channel.input_line in_channel with
|
||||
| None -> result
|
||||
| Some line ->
|
||||
if (String.strip line = "") then
|
||||
result
|
||||
else
|
||||
read (line::result)
|
||||
in
|
||||
|
||||
let data =
|
||||
read []
|
||||
|> List.rev
|
||||
in
|
||||
|
||||
let debug_data =
|
||||
String.concat ~sep:"\n" data
|
||||
in
|
||||
|
||||
let decode_first_line = function
|
||||
| first_line :: rest ->
|
||||
match find in_channel element with
|
||||
| Some e when e = element ->
|
||||
begin
|
||||
let first_line_split =
|
||||
String.split first_line ~on:' '
|
||||
|> List.filter ~f:(fun x -> (String.strip x) <> "")
|
||||
let rec read result =
|
||||
match In_channel.input_line in_channel with
|
||||
| None -> result
|
||||
| Some line ->
|
||||
if (String.strip line = "") then
|
||||
result
|
||||
else
|
||||
read (line::result)
|
||||
in
|
||||
match first_line_split with
|
||||
| e :: "GEN" :: n :: p ->
|
||||
{ element = Element.of_string e ;
|
||||
n_elec = Int.of_string n |> Positive_int.of_int ;
|
||||
local = [] ;
|
||||
non_local = []
|
||||
}, rest
|
||||
| _ -> failwith (
|
||||
Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
|
||||
debug_data )
|
||||
end
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
in
|
||||
|
||||
let rec loop create_primitive accu = function
|
||||
| (0,rest) -> List.rev accu, rest
|
||||
| (n,line::rest) ->
|
||||
begin
|
||||
match
|
||||
String.split line ~on:' '
|
||||
|> List.filter ~f:(fun x -> String.strip x <> "")
|
||||
with
|
||||
| c :: i :: e :: [] ->
|
||||
let i =
|
||||
Int.of_string i
|
||||
in
|
||||
let elem =
|
||||
( create_primitive
|
||||
(Float.of_string e |> AO_expo.of_float)
|
||||
(i-2 |> R_power.of_int),
|
||||
Float.of_string c |> AO_coef.of_float
|
||||
)
|
||||
in
|
||||
loop create_primitive (elem::accu) (n-1, rest)
|
||||
let data =
|
||||
read []
|
||||
|> List.rev
|
||||
in
|
||||
|
||||
let debug_data =
|
||||
String.concat ~sep:"\n" data
|
||||
in
|
||||
|
||||
let decode_first_line = function
|
||||
| first_line :: rest ->
|
||||
begin
|
||||
let first_line_split =
|
||||
String.split first_line ~on:' '
|
||||
|> List.filter ~f:(fun x -> (String.strip x) <> "")
|
||||
in
|
||||
match first_line_split with
|
||||
| e :: "GEN" :: n :: p ->
|
||||
{ element = Element.of_string e ;
|
||||
n_elec = Int.of_string n |> Positive_int.of_int ;
|
||||
local = [] ;
|
||||
non_local = []
|
||||
}, rest
|
||||
| _ -> failwith (
|
||||
Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
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||||
debug_data )
|
||||
end
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
end
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
in
|
||||
in
|
||||
|
||||
let decode_local (pseudo,data) =
|
||||
let decode_local_n n rest =
|
||||
let result, rest =
|
||||
loop Primitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
|
||||
let rec loop create_primitive accu = function
|
||||
| (0,rest) -> List.rev accu, rest
|
||||
| (n,line::rest) ->
|
||||
begin
|
||||
match
|
||||
String.split line ~on:' '
|
||||
|> List.filter ~f:(fun x -> String.strip x <> "")
|
||||
with
|
||||
| c :: i :: e :: [] ->
|
||||
let i =
|
||||
Int.of_string i
|
||||
in
|
||||
let elem =
|
||||
( create_primitive
|
||||
(Float.of_string e |> AO_expo.of_float)
|
||||
(i-2 |> R_power.of_int),
|
||||
Float.of_string c |> AO_coef.of_float
|
||||
)
|
||||
in
|
||||
loop create_primitive (elem::accu) (n-1, rest)
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
end
|
||||
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
|
||||
in
|
||||
{ pseudo with local = result }, rest
|
||||
in
|
||||
match data with
|
||||
| n :: rest ->
|
||||
let n =
|
||||
String.strip n
|
||||
|> Int.of_string
|
||||
|> Positive_int.of_int
|
||||
|
||||
let decode_local (pseudo,data) =
|
||||
let decode_local_n n rest =
|
||||
let result, rest =
|
||||
loop Primitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
|
||||
in
|
||||
{ pseudo with local = result }, rest
|
||||
in
|
||||
decode_local_n n rest
|
||||
| _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
|
||||
in
|
||||
|
||||
let decode_non_local (pseudo,data) =
|
||||
let decode_non_local_n proj n (pseudo,data) =
|
||||
let result, rest =
|
||||
loop (Primitive_non_local.of_proj_expo_r_power proj)
|
||||
[] (Positive_int.to_int n, data)
|
||||
match data with
|
||||
| n :: rest ->
|
||||
let n =
|
||||
String.strip n
|
||||
|> Int.of_string
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
decode_local_n n rest
|
||||
| _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
|
||||
in
|
||||
{ pseudo with non_local = pseudo.non_local @ result }, rest
|
||||
in
|
||||
let rec new_proj (pseudo,data) proj =
|
||||
match data with
|
||||
| n :: rest ->
|
||||
let n =
|
||||
String.strip n
|
||||
|> Int.of_string
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
let result =
|
||||
decode_non_local_n proj n (pseudo,rest)
|
||||
and proj_next =
|
||||
(Positive_int.to_int proj)+1
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
new_proj result proj_next
|
||||
| _ -> pseudo
|
||||
in
|
||||
new_proj (pseudo,data) (Positive_int.of_int 0)
|
||||
in
|
||||
|
||||
decode_first_line data
|
||||
|> decode_local
|
||||
|> decode_non_local
|
||||
let decode_non_local (pseudo,data) =
|
||||
let decode_non_local_n proj n (pseudo,data) =
|
||||
let result, rest =
|
||||
loop (Primitive_non_local.of_proj_expo_r_power proj)
|
||||
[] (Positive_int.to_int n, data)
|
||||
in
|
||||
{ pseudo with non_local = pseudo.non_local @ result }, rest
|
||||
in
|
||||
let rec new_proj (pseudo,data) proj =
|
||||
match data with
|
||||
| n :: rest ->
|
||||
let n =
|
||||
String.strip n
|
||||
|> Int.of_string
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
let result =
|
||||
decode_non_local_n proj n (pseudo,rest)
|
||||
and proj_next =
|
||||
(Positive_int.to_int proj)+1
|
||||
|> Positive_int.of_int
|
||||
in
|
||||
new_proj result proj_next
|
||||
| _ -> pseudo
|
||||
in
|
||||
new_proj (pseudo,data) (Positive_int.of_int 0)
|
||||
in
|
||||
|
||||
decode_first_line data
|
||||
|> decode_local
|
||||
|> decode_non_local
|
||||
end
|
||||
| _ -> empty element
|
||||
|
||||
|
||||
|
||||
|
||||
include To_md5
|
||||
|
||||
23
plugins/MRPT_Utils/ezfio_interface.irp.f
Normal file
23
plugins/MRPT_Utils/ezfio_interface.irp.f
Normal file
@ -0,0 +1,23 @@
|
||||
! DO NOT MODIFY BY HAND
|
||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
||||
! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical, do_third_order_1h1p ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! If true, compute the third order contribution for the 1h1p
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrpt_utils_do_third_order_1h1p(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p)
|
||||
else
|
||||
print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
@ -6,19 +6,22 @@ use bitmasks
|
||||
&BEGIN_PROVIDER [ integer, N_det_ref ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reference wave function, defined as determinants with coefficients > 0.05
|
||||
! Reference wave function, defined as determinants with amplitudes > 0.05
|
||||
! idx_ref gives the indice of the ref determinant in psi_det.
|
||||
END_DOC
|
||||
integer :: i, k, l
|
||||
logical :: good
|
||||
double precision, parameter :: threshold=0.05d0
|
||||
double precision, parameter :: threshold=0.05d0
|
||||
double precision :: t(N_states)
|
||||
N_det_ref = 0
|
||||
t = threshold * abs_psi_coef_max
|
||||
do l = 1, N_states
|
||||
t(l) = threshold * abs_psi_coef_max(l)
|
||||
enddo
|
||||
do i=1,N_det
|
||||
good = .False.
|
||||
do l = 1, N_states
|
||||
do l=1, N_states
|
||||
psi_ref_coef(i,l) = 0.d0
|
||||
good = good.or.(dabs(psi_coef(i,l)) > t)
|
||||
good = good.or.(dabs(psi_coef(i,l)) > t(l))
|
||||
enddo
|
||||
if (good) then
|
||||
N_det_ref = N_det_ref+1
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
program e_curve
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer :: i,j,k, nab, m, l
|
||||
integer :: i,j,k, kk, nab, m, l
|
||||
double precision :: norm, E, hij, num, ci, cj
|
||||
integer, allocatable :: iorder(:)
|
||||
double precision , allocatable :: norm_sort(:)
|
||||
@ -60,7 +60,7 @@ program e_curve
|
||||
num = 0.d0
|
||||
norm = 0.d0
|
||||
m = 0
|
||||
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
|
||||
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,kk,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
|
||||
allocate( det_i(N_int,2), det_j(N_int,2))
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do k=1,n_det
|
||||
@ -68,15 +68,19 @@ program e_curve
|
||||
cycle
|
||||
endif
|
||||
ci = psi_bilinear_matrix_values(k,1)
|
||||
det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
|
||||
det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
|
||||
do kk=1,N_int
|
||||
det_i(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(k))
|
||||
det_i(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(k))
|
||||
enddo
|
||||
do l=1,n_det
|
||||
if (psi_bilinear_matrix_values(l,1) == 0.d0) then
|
||||
cycle
|
||||
endif
|
||||
cj = psi_bilinear_matrix_values(l,1)
|
||||
det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
|
||||
det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
|
||||
do kk=1,N_int
|
||||
det_j(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(l))
|
||||
det_j(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(l))
|
||||
enddo
|
||||
call i_h_j(det_i, det_j, N_int, hij)
|
||||
num = num + ci*cj*hij
|
||||
enddo
|
||||
|
||||
1008
plugins/mrcc_selected/dressing.irp.f
Normal file
1008
plugins/mrcc_selected/dressing.irp.f
Normal file
File diff suppressed because it is too large
Load Diff
593
plugins/mrcc_selected/dressing_slave.irp.f
Normal file
593
plugins/mrcc_selected/dressing_slave.irp.f
Normal file
@ -0,0 +1,593 @@
|
||||
subroutine mrsc2_dressing_slave_tcp(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
BEGIN_DOC
|
||||
! Task for parallel MR-SC2
|
||||
END_DOC
|
||||
call mrsc2_dressing_slave(0,i)
|
||||
end
|
||||
|
||||
|
||||
subroutine mrsc2_dressing_slave_inproc(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
BEGIN_DOC
|
||||
! Task for parallel MR-SC2
|
||||
END_DOC
|
||||
call mrsc2_dressing_slave(1,i)
|
||||
end
|
||||
|
||||
subroutine mrsc2_dressing_slave(thread,iproc)
|
||||
use f77_zmq
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Task for parallel MR-SC2
|
||||
END_DOC
|
||||
integer, intent(in) :: thread, iproc
|
||||
! integer :: j,l
|
||||
integer :: rc
|
||||
|
||||
integer :: worker_id, task_id
|
||||
character*(512) :: task
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
|
||||
double precision, allocatable :: delta(:,:,:)
|
||||
|
||||
|
||||
|
||||
integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
|
||||
integer :: n(2)
|
||||
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
|
||||
logical :: ok
|
||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
|
||||
double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
|
||||
double precision :: contrib, wall, iwall
|
||||
double precision, allocatable :: dleat(:,:,:)
|
||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
|
||||
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
|
||||
logical, external :: is_in_wavefunction, isInCassd, detEq
|
||||
integer,allocatable :: komon(:)
|
||||
logical :: komoned
|
||||
!double precision, external :: get_dij
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
|
||||
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
|
||||
|
||||
allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
|
||||
allocate(komon(0:N_det_non_ref))
|
||||
|
||||
do
|
||||
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
|
||||
if (task_id == 0) exit
|
||||
read (task,*) i_I, J, k1, k2
|
||||
do i_state=1, N_states
|
||||
ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
|
||||
cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
|
||||
end do
|
||||
!delta = 0.d0
|
||||
n = 0
|
||||
delta(:,0,:) = 0d0
|
||||
delta(:,:nlink(J),1) = 0d0
|
||||
delta(:,:nlink(i_I),2) = 0d0
|
||||
komon(0) = 0
|
||||
komoned = .false.
|
||||
|
||||
|
||||
|
||||
|
||||
do kk = k1, k2
|
||||
k = det_cepa0_idx(linked(kk, i_I))
|
||||
blok = blokMwen(kk, i_I)
|
||||
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
|
||||
|
||||
if(J /= i_I) then
|
||||
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
|
||||
if(.not. ok) cycle
|
||||
|
||||
l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
|
||||
if(l == -1) cycle
|
||||
ll = cepa0_shortcut(blok)-1+l
|
||||
l = det_cepa0_idx(ll)
|
||||
ll = child_num(ll, J)
|
||||
else
|
||||
l = k
|
||||
ll = kk
|
||||
end if
|
||||
|
||||
|
||||
if(.not. komoned) then
|
||||
m = 0
|
||||
m2 = 0
|
||||
|
||||
do while(m < nlink(i_I) .and. m2 < nlink(J))
|
||||
m += 1
|
||||
m2 += 1
|
||||
if(linked(m, i_I) < linked(m2, J)) then
|
||||
m2 -= 1
|
||||
cycle
|
||||
else if(linked(m, i_I) > linked(m2, J)) then
|
||||
m -= 1
|
||||
cycle
|
||||
end if
|
||||
i = det_cepa0_idx(linked(m, i_I))
|
||||
|
||||
if(h_(J,i) == 0.d0) cycle
|
||||
if(h_(i_I,i) == 0.d0) cycle
|
||||
|
||||
!ok = .false.
|
||||
!do i_state=1, N_states
|
||||
! if(lambda_mrcc(i_state, i) /= 0d0) then
|
||||
! ok = .true.
|
||||
! exit
|
||||
! end if
|
||||
!end do
|
||||
!if(.not. ok) cycle
|
||||
!
|
||||
|
||||
komon(0) += 1
|
||||
kn = komon(0)
|
||||
komon(kn) = i
|
||||
|
||||
|
||||
! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
|
||||
! if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int)
|
||||
! if(I_i == J) phase_Ii = phase_Ji
|
||||
|
||||
do i_state = 1,N_states
|
||||
dkI = h_(J,i) * dij(i_I, i, i_state)!get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,i), N_int)
|
||||
!dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
|
||||
dleat(i_state, kn, 1) = dkI
|
||||
dleat(i_state, kn, 2) = dkI
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
komoned = .true.
|
||||
end if
|
||||
|
||||
|
||||
do m = 1, komon(0)
|
||||
|
||||
i = komon(m)
|
||||
|
||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||
if(.not. ok) cycle
|
||||
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
|
||||
! if(is_in_wavefunction(det_tmp, N_int)) cycle
|
||||
cycle
|
||||
end if
|
||||
|
||||
!if(isInCassd(det_tmp, N_int)) cycle
|
||||
|
||||
do i_state = 1, N_states
|
||||
!if(lambda_mrcc(i_state, i) == 0d0) cycle
|
||||
|
||||
|
||||
!contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
|
||||
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
|
||||
delta(i_state,ll,1) += contrib
|
||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
||||
delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
|
||||
endif
|
||||
|
||||
if(I_i == J) cycle
|
||||
!contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
|
||||
contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
|
||||
delta(i_state,kk,2) += contrib
|
||||
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
||||
delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
|
||||
end if
|
||||
enddo !i_state
|
||||
end do ! while
|
||||
end do ! kk
|
||||
|
||||
|
||||
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
|
||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||
|
||||
! end if
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(delta)
|
||||
|
||||
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Push integrals in the push socket
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: i_I, J
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
|
||||
integer, intent(in) :: task_id
|
||||
integer :: rc , i_state, i, kk, li
|
||||
integer,allocatable :: idx(:,:)
|
||||
integer :: n(2)
|
||||
logical :: ok
|
||||
|
||||
allocate(idx(N_det_non_ref,2))
|
||||
rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
|
||||
do kk=1,2
|
||||
n(kk)=0
|
||||
if(kk == 1) li = nlink(j)
|
||||
if(kk == 2) li = nlink(i_I)
|
||||
do i=1, li
|
||||
ok = .false.
|
||||
do i_state=1,N_states
|
||||
if(delta(i_state, i, kk) /= 0d0) then
|
||||
ok = .true.
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
|
||||
if(ok) then
|
||||
n(kk) += 1
|
||||
! idx(n,kk) = i
|
||||
if(kk == 1) then
|
||||
idx(n(1),1) = det_cepa0_idx(linked(i, J))
|
||||
else
|
||||
idx(n(2),2) = det_cepa0_idx(linked(i, i_I))
|
||||
end if
|
||||
|
||||
do i_state=1, N_states
|
||||
delta(i_state, n(kk), kk) = delta(i_state, i, kk)
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
if(n(kk) /= 0) then
|
||||
rc = f77_zmq_send( zmq_socket_push, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta(1,0,1) = delta_I delta(1,0,2) = delta_J
|
||||
if (rc /= (n(kk)+1)*8*N_states) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
|
||||
if (rc /= n(kk)*4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
! ! Activate is zmq_socket_push is a REQ
|
||||
! integer :: idummy
|
||||
! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
|
||||
! if (rc /= 4) then
|
||||
! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
|
||||
! stop 'error'
|
||||
! endif
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Push integrals in the push socket
|
||||
END_DOC
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
integer, intent(out) :: i_I, J, n(2)
|
||||
double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
|
||||
integer, intent(out) :: task_id
|
||||
integer :: rc , i, kk
|
||||
integer,intent(inout) :: idx(N_det_non_ref,2)
|
||||
logical :: ok
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
do kk = 1, 2
|
||||
rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
if(n(kk) /= 0) then
|
||||
rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
|
||||
if (rc /= (n(kk)+1)*8*N_states) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
|
||||
if (rc /= n(kk)*4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, n(kk)*4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
|
||||
! ! Activate is zmq_socket_pull is a REP
|
||||
! integer :: idummy
|
||||
! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0)
|
||||
! if (rc /= 4) then
|
||||
! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)'
|
||||
! stop 'error'
|
||||
! endif
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Collects results from the AO integral calculation
|
||||
END_DOC
|
||||
|
||||
double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
|
||||
double precision,intent(inout) :: delta_ii_(N_states,N_det_ref)
|
||||
|
||||
! integer :: j,l
|
||||
integer :: rc
|
||||
|
||||
double precision, allocatable :: delta(:,:,:)
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
|
||||
integer*8 :: control, accu
|
||||
integer :: task_id, more
|
||||
|
||||
integer :: I_i, J, l, i_state, n(2), kk
|
||||
integer,allocatable :: idx(:,:)
|
||||
|
||||
delta_ii_(:,:) = 0d0
|
||||
delta_ij_(:,:,:) = 0d0
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
|
||||
allocate ( delta(N_states,0:N_det_non_ref,2) )
|
||||
|
||||
allocate(idx(N_det_non_ref,2))
|
||||
more = 1
|
||||
do while (more == 1)
|
||||
|
||||
call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
|
||||
|
||||
|
||||
do l=1, n(1)
|
||||
do i_state=1,N_states
|
||||
delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
|
||||
end do
|
||||
end do
|
||||
|
||||
do l=1, n(2)
|
||||
do i_state=1,N_states
|
||||
delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
|
||||
end do
|
||||
end do
|
||||
|
||||
|
||||
!
|
||||
! do l=1,nlink(J)
|
||||
! do i_state=1,N_states
|
||||
! delta_ij_(i_state,det_cepa0_idx(linked(l,J)),i_I) += delta(i_state,l,1)
|
||||
! delta_ij_(i_state,det_cepa0_idx(linked(l,i_I)),j) += delta(i_state,l,2)
|
||||
! end do
|
||||
! end do
|
||||
!
|
||||
if(n(1) /= 0) then
|
||||
do i_state=1,N_states
|
||||
delta_ii_(i_state,i_I) += delta(i_state,0,1)
|
||||
end do
|
||||
end if
|
||||
|
||||
if(n(2) /= 0) then
|
||||
do i_state=1,N_states
|
||||
delta_ii_(i_state,J) += delta(i_state,0,2)
|
||||
end do
|
||||
end if
|
||||
|
||||
|
||||
if (task_id /= 0) then
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
||||
endif
|
||||
|
||||
|
||||
enddo
|
||||
deallocate( delta )
|
||||
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
|
||||
implicit none
|
||||
|
||||
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
|
||||
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot
|
||||
! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
|
||||
logical :: ok
|
||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
|
||||
double precision :: contrib, wall, iwall ! , searchance(N_det_ref)
|
||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
|
||||
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
|
||||
logical, external :: is_in_wavefunction, isInCassd, detEq
|
||||
character*(512) :: task
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer :: KKsize = 1000000
|
||||
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,'mrsc2')
|
||||
|
||||
|
||||
call wall_time(iwall)
|
||||
! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
|
||||
|
||||
|
||||
! searchance = 0d0
|
||||
! do J = 1, N_det_ref
|
||||
! nlink(J) = 0
|
||||
! do blok=1,cepa0_shortcut(0)
|
||||
! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||
! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
|
||||
! if(degree <= 2) then
|
||||
! nlink(J) += 1
|
||||
! linked(nlink(J),J) = k
|
||||
! blokMwen(nlink(J),J) = blok
|
||||
! searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
|
||||
! end if
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
|
||||
|
||||
|
||||
! stop
|
||||
nzer = 0
|
||||
ntot = 0
|
||||
do nex = 3, 0, -1
|
||||
print *, "los ",nex
|
||||
do I_s = N_det_ref, 1, -1
|
||||
! if(mod(I_s,1) == 0) then
|
||||
! call wall_time(wall)
|
||||
! wall = wall-iwall
|
||||
! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
|
||||
! end if
|
||||
|
||||
|
||||
do J_s = 1, I_s
|
||||
|
||||
call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int)
|
||||
if(degree /= nex) cycle
|
||||
if(nex == 3) nzer = nzer + 1
|
||||
ntot += 1
|
||||
! if(degree > 3) then
|
||||
! deg += 1
|
||||
! cycle
|
||||
! else if(degree == -10) then
|
||||
! KKsize = 100000
|
||||
! else
|
||||
! KKsize = 1000000
|
||||
! end if
|
||||
|
||||
|
||||
|
||||
if(searchance(I_s) < searchance(J_s)) then
|
||||
i_I = I_s
|
||||
J = J_s
|
||||
else
|
||||
i_I = J_s
|
||||
J = I_s
|
||||
end if
|
||||
|
||||
KKsize = nlink(1)
|
||||
if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0))
|
||||
|
||||
!if(KKsize == 0) stop "ZZEO"
|
||||
|
||||
do kk = 1 , nlink(i_I), KKsize
|
||||
write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I)))
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
end do
|
||||
|
||||
! do kk = 1 , nlink(i_I)
|
||||
! k = linked(kk,i_I)
|
||||
! blok = blokMwen(kk,i_I)
|
||||
! write(task,*) I_i, J, k, blok
|
||||
! call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
!
|
||||
! enddo !kk
|
||||
enddo !J
|
||||
|
||||
enddo !I
|
||||
end do ! nex
|
||||
print *, "tasked"
|
||||
! integer(ZMQ_PTR) ∷ collector_thread
|
||||
! external ∷ ao_bielec_integrals_in_map_collector
|
||||
! rc = pthread_create(collector_thread, mrsc2_dressing_collector)
|
||||
print *, nzer, ntot, float(nzer) / float(ntot)
|
||||
provide nproc
|
||||
!$OMP PARALLEL DEFAULT(none) SHARED(delta_ii_old,delta_ij_old) PRIVATE(i) NUM_THREADS(nproc+1)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call mrsc2_dressing_collector(delta_ii_old,delta_ij_old)
|
||||
else
|
||||
call mrsc2_dressing_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! rc = pthread_join(collector_thread)
|
||||
call end_parallel_job(zmq_to_qp_run_socket, 'mrsc2')
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
61
plugins/mrcc_selected/ezfio_interface.irp.f
Normal file
61
plugins/mrcc_selected/ezfio_interface.irp.f
Normal file
@ -0,0 +1,61 @@
|
||||
! DO NOT MODIFY BY HAND
|
||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
||||
! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Threshold on the convergence of the dressed CI energy
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrcc_selected_thresh_dressed_ci(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrcc_selected_thresh_dressed_ci(thresh_dressed_ci)
|
||||
else
|
||||
print *, 'mrcc_selected/thresh_dressed_ci not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Maximum number of dressed CI iterations
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrcc_selected_n_it_max_dressed_ci(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrcc_selected_n_it_max_dressed_ci(n_it_max_dressed_ci)
|
||||
else
|
||||
print *, 'mrcc_selected/n_it_max_dressed_ci not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, lambda_type ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! lambda type
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrcc_selected_lambda_type(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrcc_selected_lambda_type(lambda_type)
|
||||
else
|
||||
print *, 'mrcc_selected/lambda_type not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
19
plugins/mrcc_selected/mrcc_selected.irp.f
Normal file
19
plugins/mrcc_selected/mrcc_selected.irp.f
Normal file
@ -0,0 +1,19 @@
|
||||
program mrsc2sub
|
||||
implicit none
|
||||
double precision, allocatable :: energy(:)
|
||||
allocate (energy(N_states))
|
||||
|
||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
||||
mrmode = 3
|
||||
|
||||
read_wf = .True.
|
||||
SOFT_TOUCH read_wf
|
||||
call print_cas_coefs
|
||||
call set_generators_bitmasks_as_holes_and_particles
|
||||
call run(N_states,energy)
|
||||
if(do_pt2_end)then
|
||||
call run_pt2(N_states,energy)
|
||||
endif
|
||||
deallocate(energy)
|
||||
end
|
||||
|
||||
245
plugins/mrcc_selected/mrcepa0_general.irp.f
Normal file
245
plugins/mrcc_selected/mrcepa0_general.irp.f
Normal file
@ -0,0 +1,245 @@
|
||||
|
||||
|
||||
subroutine run(N_st,energy)
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: N_st
|
||||
double precision, intent(out) :: energy(N_st)
|
||||
|
||||
integer :: i,j
|
||||
|
||||
double precision :: E_new, E_old, delta_e
|
||||
integer :: iteration
|
||||
double precision :: E_past(4)
|
||||
|
||||
integer :: n_it_mrcc_max
|
||||
double precision :: thresh_mrcc
|
||||
double precision, allocatable :: lambda(:)
|
||||
allocate (lambda(N_states))
|
||||
|
||||
|
||||
thresh_mrcc = thresh_dressed_ci
|
||||
n_it_mrcc_max = n_it_max_dressed_ci
|
||||
|
||||
if(n_it_mrcc_max == 1) then
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||
enddo
|
||||
enddo
|
||||
SOFT_TOUCH psi_coef ci_energy_dressed
|
||||
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||
call save_wavefunction
|
||||
energy(:) = ci_energy_dressed(:)
|
||||
else
|
||||
E_new = 0.d0
|
||||
delta_E = 1.d0
|
||||
iteration = 0
|
||||
lambda = 1.d0
|
||||
do while (delta_E > thresh_mrcc)
|
||||
iteration += 1
|
||||
print *, '==========================='
|
||||
print *, 'MRCEPA0 Iteration', iteration
|
||||
print *, '==========================='
|
||||
print *, ''
|
||||
E_old = sum(ci_energy_dressed)
|
||||
call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
|
||||
call diagonalize_ci_dressed(lambda)
|
||||
E_new = sum(ci_energy_dressed)
|
||||
delta_E = dabs(E_new - E_old)
|
||||
call save_wavefunction
|
||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||
if (iteration >= n_it_mrcc_max) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
|
||||
energy(:) = ci_energy_dressed(:)
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine print_cas_coefs
|
||||
implicit none
|
||||
|
||||
integer :: i,j
|
||||
print *, 'CAS'
|
||||
print *, '==='
|
||||
do i=1,N_det_cas
|
||||
print *, (psi_cas_coef(i,j), j=1,N_states)
|
||||
call debug_det(psi_cas(1,1,i),N_int)
|
||||
enddo
|
||||
call write_double(6,ci_energy(1),"Initial CI energy")
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine run_pt2_old(N_st,energy)
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer, intent(in) :: N_st
|
||||
double precision, intent(in) :: energy(N_st)
|
||||
double precision :: pt2_redundant(N_st), pt2(N_st)
|
||||
double precision :: norm_pert(N_st),H_pert_diag(N_st)
|
||||
|
||||
pt2_redundant = 0.d0
|
||||
pt2 = 0d0
|
||||
!if(lambda_mrcc_pt2(0) == 0) return
|
||||
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
|
||||
print * ,'Computing the redundant PT2 contribution'
|
||||
|
||||
if (mrmode == 1) then
|
||||
|
||||
N_det_generators = lambda_mrcc_kept(0)
|
||||
N_det_selectors = lambda_mrcc_kept(0)
|
||||
|
||||
do i=1,N_det_generators
|
||||
j = lambda_mrcc_kept(i)
|
||||
do k=1,N_int
|
||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
||||
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
||||
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
||||
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
N_det_generators = N_det_non_ref
|
||||
N_det_selectors = N_det_non_ref
|
||||
|
||||
do i=1,N_det_generators
|
||||
j = i
|
||||
do k=1,N_int
|
||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
||||
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
||||
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
||||
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
||||
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
||||
|
||||
call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
print * ,'Computing the remaining contribution'
|
||||
|
||||
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
||||
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
||||
|
||||
N_det_generators = N_det_non_ref + N_det_ref
|
||||
N_det_selectors = N_det_non_ref + N_det_ref
|
||||
|
||||
psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
|
||||
psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
|
||||
psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
|
||||
psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
|
||||
|
||||
do i=N_det_ref+1,N_det_generators
|
||||
j = i-N_det_ref
|
||||
do k=1,N_int
|
||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
||||
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
||||
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
||||
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
||||
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
||||
|
||||
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
|
||||
print *, "Redundant PT2 :",pt2_redundant
|
||||
print *, "Full PT2 :",pt2
|
||||
print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
|
||||
pt2 = pt2 - pt2_redundant
|
||||
|
||||
print *, 'Final step'
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', energy
|
||||
print *, 'E+PT2 = ', energy+pt2
|
||||
print *, '-----'
|
||||
|
||||
|
||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||
|
||||
end
|
||||
|
||||
subroutine run_pt2(N_st,energy)
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer, intent(in) :: N_st
|
||||
double precision, intent(in) :: energy(N_st)
|
||||
double precision :: pt2(N_st)
|
||||
double precision :: norm_pert(N_st),H_pert_diag(N_st)
|
||||
|
||||
pt2 = 0d0
|
||||
!if(lambda_mrcc_pt2(0) == 0) return
|
||||
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
|
||||
N_det_generators = N_det_cas
|
||||
N_det_selectors = N_det_non_ref
|
||||
|
||||
do i=1,N_det_generators
|
||||
do k=1,N_int
|
||||
psi_det_generators(k,1,i) = psi_ref(k,1,i)
|
||||
psi_det_generators(k,2,i) = psi_ref(k,2,i)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
psi_coef_generators(i,k) = psi_ref_coef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
|
||||
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
||||
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
||||
|
||||
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
||||
|
||||
print *, 'Final step'
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', energy
|
||||
print *, 'E+PT2 = ', energy+pt2
|
||||
print *, '-----'
|
||||
|
||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||
|
||||
end
|
||||
|
||||
@ -438,8 +438,12 @@ end
|
||||
do i=1,N_states
|
||||
psi_coef_min(i) = minval(psi_coef(:,i))
|
||||
psi_coef_max(i) = maxval(psi_coef(:,i))
|
||||
abs_psi_coef_min(i) = dabs(psi_coef_min(i))
|
||||
abs_psi_coef_max(i) = dabs(psi_coef_max(i))
|
||||
abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
|
||||
abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
|
||||
call write_double(6,psi_coef_max(i), 'Max coef')
|
||||
call write_double(6,psi_coef_min(i), 'Min coef')
|
||||
call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
|
||||
call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user