mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-26 14:31:44 +02:00
merged with scemama
This commit is contained in:
commit
ff1ef59d32
@ -24,6 +24,7 @@ addons:
|
|||||||
cache:
|
cache:
|
||||||
directories:
|
directories:
|
||||||
- $HOME/.opam/
|
- $HOME/.opam/
|
||||||
|
- $HOME/lapack-release
|
||||||
|
|
||||||
language: python
|
language: python
|
||||||
python:
|
python:
|
||||||
|
@ -1,7 +1,9 @@
|
|||||||
## IMPORTANT
|
## IMPORTANT
|
||||||
|
|
||||||
If you have problems upgrading to the current version, consider re-installing everything from scratch including the OCaml compiler.
|
If you have problems upgrading to the current version, first try
|
||||||
To do this, you will have to remove the `quantum_package` directory **and** the `$HOME/.opam` directory as well.
|
`qp_upgrade_ocaml.sh`. If it fails, then consider re-installing everything from
|
||||||
|
scratch including the OCaml compiler. To do this, you will have to remove the
|
||||||
|
`quantum_package` directory **and** the `$HOME/.opam` directory as well.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
28
configure
vendored
28
configure
vendored
@ -49,7 +49,7 @@ QP_ROOT_INSTALL = join(QP_ROOT, "install")
|
|||||||
os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN
|
os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN
|
||||||
|
|
||||||
d_dependency = {
|
d_dependency = {
|
||||||
"ocaml": ["m4", "curl", "zlib", "patch", "gcc", "zeromq"],
|
"ocaml": ["m4", "curl", "zlib", "patch", "gcc", "zeromq", "gmp"],
|
||||||
"m4": ["make"],
|
"m4": ["make"],
|
||||||
"curl": ["make"],
|
"curl": ["make"],
|
||||||
"zlib": ["gcc", "make"],
|
"zlib": ["gcc", "make"],
|
||||||
@ -67,7 +67,8 @@ d_dependency = {
|
|||||||
"ninja": ["g++", "python"],
|
"ninja": ["g++", "python"],
|
||||||
"make": [],
|
"make": [],
|
||||||
"p_graphviz": ["python"],
|
"p_graphviz": ["python"],
|
||||||
"bats": []
|
"bats": [],
|
||||||
|
"gmp" : ["make", "g++"]
|
||||||
}
|
}
|
||||||
|
|
||||||
from collections import namedtuple
|
from collections import namedtuple
|
||||||
@ -136,6 +137,11 @@ zeromq = Info(
|
|||||||
description=' ZeroMQ',
|
description=' ZeroMQ',
|
||||||
default_path=join(QP_ROOT_LIB, "libzmq.a"))
|
default_path=join(QP_ROOT_LIB, "libzmq.a"))
|
||||||
|
|
||||||
|
gmp= Info(
|
||||||
|
url='https://gmplib.org/download/gmp/gmp-6.1.2.tar.bz2',
|
||||||
|
description=' The GNU Multiple Precision Arithmetic Library',
|
||||||
|
default_path=join(QP_ROOT_LIB, "libgmp.a"))
|
||||||
|
|
||||||
f77zmq = Info(
|
f77zmq = Info(
|
||||||
url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github),
|
url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github),
|
||||||
description=' F77-ZeroMQ',
|
description=' F77-ZeroMQ',
|
||||||
@ -155,7 +161,7 @@ d_info = dict()
|
|||||||
|
|
||||||
for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
|
for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
|
||||||
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
|
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
|
||||||
"zeromq", "f77zmq", "bats"]:
|
"zeromq", "f77zmq", "bats", "gmp"]:
|
||||||
exec ("d_info['{0}']={0}".format(m))
|
exec ("d_info['{0}']={0}".format(m))
|
||||||
|
|
||||||
|
|
||||||
@ -480,16 +486,16 @@ def create_ninja_and_rc(l_installed):
|
|||||||
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
|
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
|
||||||
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
|
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
|
||||||
'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
|
'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
|
||||||
'function qp_append_export () {',
|
'function qp_prepend_export () {',
|
||||||
' #Append path $2:${!1}. Add the semicolon only if ${!1} is defined',
|
' #Prepend path $2:${!1}. Add the semicolon only if ${!1} is defined',
|
||||||
' eval "value_1=\"\${$1}\""',
|
' eval "value_1=\"\${$1}\""',
|
||||||
' echo ${2}${value_1:+:${value_1}}',
|
' echo ${value_1:+${value_1}:}${2}',
|
||||||
'}',
|
'}',
|
||||||
'export PYTHONPATH=$(qp_append_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")',
|
'export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")',
|
||||||
'export PATH=$(qp_append_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)',
|
'export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)',
|
||||||
'export LD_LIBRARY_PATH=$(qp_append_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
|
'export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
|
||||||
'export LIBRARY_PATH=$(qp_append_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
|
'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
|
||||||
'export C_INCLUDE_PATH=$(qp_append_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
|
'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
|
||||||
'',
|
'',
|
||||||
'if [[ $SHELL == "bash" ]] ; then',
|
'if [[ $SHELL == "bash" ]] ; then',
|
||||||
' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
|
' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
#!/bin/bash -x
|
#!/bin/bash -x
|
||||||
|
|
||||||
git clone https://github.com/Reference-LAPACK/lapack-release.git
|
git clone https://github.com/Reference-LAPACK/lapack-release.git || echo "Clone failed"
|
||||||
cd lapack-release
|
cd lapack-release
|
||||||
cp make.inc.example make.inc
|
cp make.inc.example make.inc
|
||||||
make -j 8
|
make -j 8
|
||||||
|
@ -5,11 +5,12 @@ QP_ROOT=$PWD
|
|||||||
cd -
|
cd -
|
||||||
|
|
||||||
# Normal installation
|
# Normal installation
|
||||||
PACKAGES="core.v0.9.1 cryptokit.1.10 ocamlfind sexplib.v0.9.1 ZMQ ppx_sexp_conv ppx_deriving"
|
PACKAGES="core.v0.10.0 cryptokit ocamlfind sexplib.v0.10.0 ZMQ ppx_sexp_conv ppx_deriving"
|
||||||
|
|
||||||
# Needed for ZeroMQ
|
# Needed for ZeroMQ
|
||||||
export C_INCLUDE_PATH="${QP_ROOT}"/include:"${C_INCLUDE_PATH}"
|
export C_INCLUDE_PATH="${QP_ROOT}"/include:"${C_INCLUDE_PATH}"
|
||||||
export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"
|
export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"
|
||||||
|
export LDFLAGS="-L$QP_ROOT/lib"
|
||||||
export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"
|
export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"
|
||||||
|
|
||||||
# return 0 if program version is equal or greater than check version
|
# return 0 if program version is equal or greater than check version
|
||||||
@ -64,7 +65,7 @@ fi
|
|||||||
cd Downloads || exit 1
|
cd Downloads || exit 1
|
||||||
chmod +x ocaml.sh || exit 1
|
chmod +x ocaml.sh || exit 1
|
||||||
|
|
||||||
echo N | ./ocaml.sh ${QP_ROOT}/bin/ 4.04.2 || exit 1
|
echo N | ./ocaml.sh ${QP_ROOT}/bin/ 4.06.0 || exit 1
|
||||||
|
|
||||||
${QP_ROOT}/bin/opam config setup -a -q || exit 1
|
${QP_ROOT}/bin/opam config setup -a -q || exit 1
|
||||||
|
|
||||||
|
@ -93,8 +93,16 @@ end = struct
|
|||||||
;;
|
;;
|
||||||
|
|
||||||
let write_n_states n =
|
let write_n_states n =
|
||||||
|
let n_states =
|
||||||
States_number.to_int n
|
States_number.to_int n
|
||||||
|> Ezfio.set_determinants_n_states
|
in
|
||||||
|
Ezfio.set_determinants_n_states n_states;
|
||||||
|
let data =
|
||||||
|
Array.create n_states 1.
|
||||||
|
|> Array.to_list
|
||||||
|
in
|
||||||
|
Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data
|
||||||
|
|> Ezfio.set_determinants_state_average_weight
|
||||||
;;
|
;;
|
||||||
|
|
||||||
let write_state_average_weight data =
|
let write_state_average_weight data =
|
||||||
|
@ -1,6 +1,7 @@
|
|||||||
open Core
|
open Core
|
||||||
open Qptypes
|
open Qptypes
|
||||||
|
|
||||||
|
module StringHashtbl = Hashtbl.Make(String)
|
||||||
|
|
||||||
type pub_state =
|
type pub_state =
|
||||||
| Waiting
|
| Waiting
|
||||||
@ -28,7 +29,7 @@ type t =
|
|||||||
progress_bar : Progress_bar.t option ;
|
progress_bar : Progress_bar.t option ;
|
||||||
running : bool;
|
running : bool;
|
||||||
accepting_clients : bool;
|
accepting_clients : bool;
|
||||||
data : (string, string) Hashtbl.t;
|
data : string StringHashtbl.t;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
@ -208,7 +209,7 @@ let end_job msg program_state rep_socket pair_socket =
|
|||||||
address_inproc = None;
|
address_inproc = None;
|
||||||
running = true;
|
running = true;
|
||||||
accepting_clients = false;
|
accepting_clients = false;
|
||||||
data = Hashtbl.create ~hashable:String.hashable ();
|
data = StringHashtbl.create ();
|
||||||
}
|
}
|
||||||
|
|
||||||
and wait n =
|
and wait n =
|
||||||
@ -592,7 +593,7 @@ let put_data msg rest_of_msg program_state rep_socket =
|
|||||||
in
|
in
|
||||||
|
|
||||||
let success () =
|
let success () =
|
||||||
Hashtbl.set program_state.data ~key ~data:value ;
|
StringHashtbl.set program_state.data ~key ~data:value ;
|
||||||
Message.PutDataReply (Message.PutDataReply_msg.create ())
|
Message.PutDataReply (Message.PutDataReply_msg.create ())
|
||||||
|> Message.to_string
|
|> Message.to_string
|
||||||
|> ZMQ.Socket.send rep_socket;
|
|> ZMQ.Socket.send rep_socket;
|
||||||
@ -622,7 +623,7 @@ let get_data msg program_state rep_socket =
|
|||||||
|
|
||||||
let success () =
|
let success () =
|
||||||
let value =
|
let value =
|
||||||
match Hashtbl.find program_state.data key with
|
match StringHashtbl.find program_state.data key with
|
||||||
| Some value -> value
|
| Some value -> value
|
||||||
| None -> ""
|
| None -> ""
|
||||||
in
|
in
|
||||||
@ -776,7 +777,7 @@ let run ~port =
|
|||||||
address_inproc = None;
|
address_inproc = None;
|
||||||
progress_bar = None ;
|
progress_bar = None ;
|
||||||
accepting_clients = false;
|
accepting_clients = false;
|
||||||
data = Hashtbl.create ~hashable:String.hashable ();
|
data = StringHashtbl.create ();
|
||||||
}
|
}
|
||||||
in
|
in
|
||||||
|
|
||||||
|
@ -665,7 +665,7 @@ let run ?o b au c d m p cart xyz_file =
|
|||||||
|
|
||||||
|
|
||||||
let command =
|
let command =
|
||||||
Command.basic
|
Command.basic_spec
|
||||||
~summary: "Quantum Package command"
|
~summary: "Quantum Package command"
|
||||||
~readme:(fun () -> "
|
~readme:(fun () -> "
|
||||||
|
|
||||||
|
@ -128,7 +128,7 @@ let spec =
|
|||||||
+> anon ("ezfio_file" %: string)
|
+> anon ("ezfio_file" %: string)
|
||||||
|
|
||||||
let () =
|
let () =
|
||||||
Command.basic
|
Command.basic_spec
|
||||||
~summary: "Quantum Package command"
|
~summary: "Quantum Package command"
|
||||||
~readme:( fun () -> "
|
~readme:( fun () -> "
|
||||||
Creates an open-shell multiplet initial guess\n\n" )
|
Creates an open-shell multiplet initial guess\n\n" )
|
||||||
|
@ -95,7 +95,7 @@ let spec =
|
|||||||
|
|
||||||
|
|
||||||
let command =
|
let command =
|
||||||
Command.basic
|
Command.basic_spec
|
||||||
~summary: "Quantum Package command"
|
~summary: "Quantum Package command"
|
||||||
~readme:(fun () ->
|
~readme:(fun () ->
|
||||||
"Find all the pi molecular orbitals to create a pi space.
|
"Find all the pi molecular orbitals to create a pi space.
|
||||||
|
@ -141,7 +141,7 @@ let run_o ~action ezfio_filename =
|
|||||||
;;
|
;;
|
||||||
|
|
||||||
let command =
|
let command =
|
||||||
Command.basic
|
Command.basic_spec
|
||||||
~summary: "Quantum Package command"
|
~summary: "Quantum Package command"
|
||||||
~readme:(fun () ->
|
~readme:(fun () ->
|
||||||
"
|
"
|
||||||
|
@ -150,7 +150,7 @@ let spec =
|
|||||||
|
|
||||||
|
|
||||||
let () =
|
let () =
|
||||||
Command.basic
|
Command.basic_spec
|
||||||
~summary: "Quantum Package command"
|
~summary: "Quantum Package command"
|
||||||
~readme:( fun () -> "
|
~readme:( fun () -> "
|
||||||
Executes a Quantum Package binary file among these:\n\n"
|
Executes a Quantum Package binary file among these:\n\n"
|
||||||
|
@ -323,7 +323,7 @@ let spec =
|
|||||||
|
|
||||||
|
|
||||||
let command =
|
let command =
|
||||||
Command.basic
|
Command.basic_spec
|
||||||
~summary: "Quantum Package command"
|
~summary: "Quantum Package command"
|
||||||
~readme:(fun () ->
|
~readme:(fun () ->
|
||||||
"Set the orbital classes in an EZFIO directory
|
"Set the orbital classes in an EZFIO directory
|
||||||
|
@ -1,2 +1,2 @@
|
|||||||
Generators_CAS Perturbation Selectors_CASSD ZMQ
|
Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed
|
||||||
|
|
||||||
|
@ -1 +1 @@
|
|||||||
Selectors_full SingleRefMethod Davidson
|
Selectors_full SingleRefMethod DavidsonUndressed
|
||||||
|
@ -1 +1 @@
|
|||||||
Perturbation CID
|
Perturbation CID DavidsonUndressed
|
||||||
|
@ -1 +1 @@
|
|||||||
Selectors_full SingleRefMethod Davidson
|
Selectors_full SingleRefMethod DavidsonUndressed
|
||||||
|
@ -1 +1 @@
|
|||||||
Selectors_full SingleRefMethod Davidson
|
Selectors_full SingleRefMethod DavidsonUndressed
|
||||||
|
@ -1 +1 @@
|
|||||||
Determinants Davidson
|
Determinants DavidsonUndressed
|
||||||
|
@ -1 +1 @@
|
|||||||
Perturbation Selectors_full Generators_full ZMQ FourIdx MPI
|
Perturbation Selectors_full Generators_full ZMQ FourIdx MPI DavidsonUndressed
|
||||||
|
@ -25,8 +25,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
|
|||||||
|
|
||||||
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
||||||
double precision, external :: omp_get_wtime
|
double precision, external :: omp_get_wtime
|
||||||
|
double precision :: state_average_weight_save(N_states), w(N_states)
|
||||||
double precision :: time
|
double precision :: time
|
||||||
double precision :: w(N_states)
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
|
|
||||||
if (N_det < max(10,N_states)) then
|
if (N_det < max(10,N_states)) then
|
||||||
@ -35,11 +35,12 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
|
|||||||
error(:) = 0.d0
|
error(:) = 0.d0
|
||||||
else
|
else
|
||||||
|
|
||||||
|
state_average_weight_save(:) = state_average_weight(:)
|
||||||
do pt2_stoch_istate=1,N_states
|
do pt2_stoch_istate=1,N_states
|
||||||
SOFT_TOUCH pt2_stoch_istate
|
SOFT_TOUCH pt2_stoch_istate
|
||||||
w(:) = 0.d0
|
state_average_weight(:) = 0.d0
|
||||||
w(pt2_stoch_istate) = 1.d0
|
state_average_weight(pt2_stoch_istate) = 1.d0
|
||||||
call update_psi_average_norm_contrib(w)
|
TOUCH state_average_weight
|
||||||
|
|
||||||
allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
|
allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
|
||||||
sumabove = 0d0
|
sumabove = 0d0
|
||||||
@ -141,7 +142,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
|
|||||||
|
|
||||||
deallocate(pt2_detail, comb, computed, tbc)
|
deallocate(pt2_detail, comb, computed, tbc)
|
||||||
enddo
|
enddo
|
||||||
FREE psi_average_norm_contrib pt2_stoch_istate
|
FREE pt2_stoch_istate
|
||||||
|
state_average_weight(:) = state_average_weight_save(:)
|
||||||
|
TOUCH state_average_weight
|
||||||
endif
|
endif
|
||||||
do k=N_det+1,N_states
|
do k=N_det+1,N_states
|
||||||
pt2(k) = 0.d0
|
pt2(k) = 0.d0
|
||||||
|
@ -623,6 +623,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||||||
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||||
min_e_pert = 0d0
|
min_e_pert = 0d0
|
||||||
|
|
||||||
|
! double precision :: hij
|
||||||
|
! call i_h_j(psi_det_generators(1,1,i_generator), det, N_int, hij)
|
||||||
|
|
||||||
do istate=1,N_states
|
do istate=1,N_states
|
||||||
delta_E = E0(istate) - Hii
|
delta_E = E0(istate) - Hii
|
||||||
val = mat(istate, p1, p2) + mat(istate, p1, p2)
|
val = mat(istate, p1, p2) + mat(istate, p1, p2)
|
||||||
@ -633,7 +636,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||||||
e_pert = 0.5d0 * (tmp - delta_E)
|
e_pert = 0.5d0 * (tmp - delta_E)
|
||||||
pt2(istate) = pt2(istate) + e_pert
|
pt2(istate) = pt2(istate) + e_pert
|
||||||
min_e_pert = min(e_pert,min_e_pert)
|
min_e_pert = min(e_pert,min_e_pert)
|
||||||
! ci(istate) = e_pert / mat(istate, p1, p2)
|
! ci(istate) = e_pert / hij
|
||||||
end do
|
end do
|
||||||
|
|
||||||
if(min_e_pert <= buf%mini) then
|
if(min_e_pert <= buf%mini) then
|
||||||
|
@ -1 +0,0 @@
|
|||||||
Determinants
|
|
@ -1,13 +0,0 @@
|
|||||||
program test
|
|
||||||
double precision :: energy(N_states)
|
|
||||||
if (is_gaspi_master) then
|
|
||||||
energy = 1.d0
|
|
||||||
else
|
|
||||||
energy = 0.d0
|
|
||||||
endif
|
|
||||||
call broadcast_wf(energy)
|
|
||||||
print *, 'energy (1.d0) :', GASPI_rank, energy(1)
|
|
||||||
print *, 'coef :', GASPI_rank, psi_coef(1,1)
|
|
||||||
print *, 'det :', GASPI_rank, psi_det (1,1,1)
|
|
||||||
call gaspi_finalize
|
|
||||||
end
|
|
@ -1,76 +0,0 @@
|
|||||||
BEGIN_PROVIDER [ logical, GASPI_is_initialized ]
|
|
||||||
&BEGIN_PROVIDER [ logical, has_gaspi ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! This is true when GASPI_Init has been called
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
has_gaspi = .False.
|
|
||||||
IRP_IF GASPI
|
|
||||||
use GASPI
|
|
||||||
integer(gaspi_return_t) :: res
|
|
||||||
res = gaspi_proc_init(GASPI_BLOCK)
|
|
||||||
if (res /= GASPI_SUCCESS) then
|
|
||||||
print *, res
|
|
||||||
print *, 'GASPI failed to initialize'
|
|
||||||
stop -1
|
|
||||||
endif
|
|
||||||
has_gaspi = .True.
|
|
||||||
IRP_ENDIF
|
|
||||||
GASPI_is_initialized = .True.
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, GASPI_rank ]
|
|
||||||
&BEGIN_PROVIDER [ integer, GASPI_size ]
|
|
||||||
&BEGIN_PROVIDER [ logical, is_GASPI_master ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Usual GASPI variables
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
PROVIDE GASPI_is_initialized
|
|
||||||
|
|
||||||
IRP_IF GASPI
|
|
||||||
use GASPI
|
|
||||||
integer(gaspi_return_t) :: res
|
|
||||||
integer(gaspi_rank_t) :: n
|
|
||||||
res = gaspi_proc_num(n)
|
|
||||||
GASPI_size = n
|
|
||||||
if (res /= GASPI_SUCCESS) then
|
|
||||||
print *, res
|
|
||||||
print *, 'Unable to get GASPI_size'
|
|
||||||
stop -1
|
|
||||||
endif
|
|
||||||
res = gaspi_proc_rank(n)
|
|
||||||
GASPI_rank = n
|
|
||||||
if (res /= GASPI_SUCCESS) then
|
|
||||||
print *, res
|
|
||||||
print *, 'Unable to get GASPI_rank'
|
|
||||||
stop -1
|
|
||||||
endif
|
|
||||||
is_GASPI_master = (GASPI_rank == 0)
|
|
||||||
IRP_ELSE
|
|
||||||
GASPI_rank = 0
|
|
||||||
GASPI_size = 1
|
|
||||||
is_GASPI_master = .True.
|
|
||||||
IRP_ENDIF
|
|
||||||
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
subroutine gaspi_finalize()
|
|
||||||
implicit none
|
|
||||||
PROVIDE GASPI_is_initialized
|
|
||||||
IRP_IF GASPI
|
|
||||||
use GASPI
|
|
||||||
integer(gaspi_return_t) :: res
|
|
||||||
res = gaspi_proc_term(GASPI_BLOCK)
|
|
||||||
if (res /= GASPI_SUCCESS) then
|
|
||||||
print *, res
|
|
||||||
print *, 'Unable to finalize GASPI'
|
|
||||||
stop -1
|
|
||||||
endif
|
|
||||||
IRP_ENDIF
|
|
||||||
end subroutine
|
|
||||||
|
|
@ -30,15 +30,8 @@ END_PROVIDER
|
|||||||
! Hartree-Fock determinant
|
! Hartree-Fock determinant
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i, k
|
integer :: i, k
|
||||||
psi_coef_generators = 0.d0
|
psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
|
||||||
psi_det_generators = 0_bit_kind
|
psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states)
|
||||||
do i=1,N_det_generators
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
|
|
||||||
psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
|
|
||||||
enddo
|
|
||||||
psi_coef_generators(i,:) = psi_coef_sorted(i,:)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -15,6 +15,8 @@ END_DOC
|
|||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision, allocatable :: mo_coef_save(:,:)
|
double precision, allocatable :: mo_coef_save(:,:)
|
||||||
|
|
||||||
|
PROVIDE ao_md5 mo_occ level_shift
|
||||||
|
|
||||||
allocate(mo_coef_save(ao_num,mo_tot_num), &
|
allocate(mo_coef_save(ao_num,mo_tot_num), &
|
||||||
Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &
|
Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &
|
||||||
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
|
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
|
||||||
|
@ -23,7 +23,7 @@ subroutine create_guess
|
|||||||
mo_coef = ao_ortho_lowdin_coef
|
mo_coef = ao_ortho_lowdin_coef
|
||||||
TOUCH mo_coef
|
TOUCH mo_coef
|
||||||
mo_label = 'Guess'
|
mo_label = 'Guess'
|
||||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,.false.)
|
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,1,.false.)
|
||||||
SOFT_TOUCH mo_coef mo_label
|
SOFT_TOUCH mo_coef mo_label
|
||||||
else if (mo_guess_type == "Huckel") then
|
else if (mo_guess_type == "Huckel") then
|
||||||
call huckel_guess
|
call huckel_guess
|
||||||
|
@ -3,19 +3,17 @@ BEGIN_SHELL [ /usr/bin/env python ]
|
|||||||
from generate_h_apply import *
|
from generate_h_apply import *
|
||||||
|
|
||||||
s = H_apply("mrcc")
|
s = H_apply("mrcc")
|
||||||
s.data["parameters"] = ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
|
s.data["parameters"] = ", delta_ij_, Nstates, Ndet_non_ref, Ndet_ref"
|
||||||
s.data["declarations"] += """
|
s.data["declarations"] += """
|
||||||
integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
|
integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
|
||||||
double precision, intent(in) :: delta_ij_(Nstates, Ndet_non_ref, Ndet_ref)
|
double precision, intent(in) :: delta_ij_(Nstates, Ndet_non_ref, Ndet_ref)
|
||||||
double precision, intent(in) :: delta_ii_(Nstates, Ndet_ref)
|
|
||||||
"""
|
"""
|
||||||
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Nstates,Ndet_non_ref,Ndet_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
|
s.data["keys_work"] = "call mrcc_dress(delta_ij_,Nstates,Ndet_non_ref,Ndet_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
|
||||||
s.data["params_post"] += ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
|
s.data["params_post"] += ", delta_ij_, Nstates, Ndet_non_ref, Ndet_ref"
|
||||||
s.data["params_main"] += "delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
|
s.data["params_main"] += "delta_ij_, Nstates, Ndet_non_ref, Ndet_ref"
|
||||||
s.data["decls_main"] += """
|
s.data["decls_main"] += """
|
||||||
integer, intent(in) :: Ndet_ref, Ndet_non_ref, Nstates
|
integer, intent(in) :: Ndet_ref, Ndet_non_ref, Nstates
|
||||||
double precision, intent(in) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
|
double precision, intent(in) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
|
||||||
double precision, intent(in) :: delta_ii_(Nstates,Ndet_ref)
|
|
||||||
"""
|
"""
|
||||||
s.data["finalization"] = ""
|
s.data["finalization"] = ""
|
||||||
s.data["copy_buffer"] = ""
|
s.data["copy_buffer"] = ""
|
||||||
|
File diff suppressed because it is too large
Load Diff
@ -14,14 +14,13 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
subroutine mrcc_dress(delta_ij_, Nstates, Ndet_non_ref, Ndet_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||||
integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
|
integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
|
||||||
double precision, intent(inout) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
|
double precision, intent(inout) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
|
||||||
double precision, intent(inout) :: delta_ii_(Nstates,Ndet_ref)
|
|
||||||
|
|
||||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||||
integer :: i,j,k,l,m
|
integer :: i,j,k,l,m
|
||||||
@ -265,10 +264,8 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
|
|||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
|
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
|
||||||
delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
enddo
|
enddo
|
||||||
else
|
else
|
||||||
!delta_ii_(i_state,i_I) = 0.d0
|
|
||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0 * dIa_hla(i_state,k_sd)
|
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0 * dIa_hla(i_state,k_sd)
|
||||||
|
@ -139,210 +139,6 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Dressed H with Delta_ij
|
|
||||||
END_DOC
|
|
||||||
integer :: i, j,istate,ii,jj
|
|
||||||
do istate = 1,N_states
|
|
||||||
do j=1,N_det
|
|
||||||
do i=1,N_det
|
|
||||||
h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do ii = 1, N_det_ref
|
|
||||||
i =idx_ref(ii)
|
|
||||||
h_matrix_dressed(i,i,istate) += delta_ii(istate,ii)
|
|
||||||
do jj = 1, N_det_non_ref
|
|
||||||
j =idx_non_ref(jj)
|
|
||||||
h_matrix_dressed(i,j,istate) += delta_ij(istate,jj,ii)
|
|
||||||
h_matrix_dressed(j,i,istate) += delta_ij(istate,jj,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Eigenvectors/values of the dressed CI matrix
|
|
||||||
END_DOC
|
|
||||||
double precision :: ovrlp,u_dot_v
|
|
||||||
integer :: i_good_state
|
|
||||||
integer, allocatable :: index_good_state_array(:)
|
|
||||||
logical, allocatable :: good_state_array(:)
|
|
||||||
double precision, allocatable :: s2_values_tmp(:)
|
|
||||||
integer :: i_other_state
|
|
||||||
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
|
||||||
integer :: i_state
|
|
||||||
double precision :: e_0
|
|
||||||
integer :: i,j,k
|
|
||||||
double precision, allocatable :: s2_eigvalues(:)
|
|
||||||
double precision, allocatable :: e_array(:)
|
|
||||||
integer, allocatable :: iorder(:)
|
|
||||||
|
|
||||||
integer :: mrcc_state
|
|
||||||
|
|
||||||
do j=1,min(N_states,N_det)
|
|
||||||
do i=1,N_det
|
|
||||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
if (diag_algorithm == "Davidson") then
|
|
||||||
|
|
||||||
allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
|
|
||||||
eigenvalues(size(CI_electronic_energy_dressed,1)))
|
|
||||||
do j=1,min(N_states,N_det)
|
|
||||||
do i=1,N_det
|
|
||||||
eigenvectors(i,j) = psi_coef(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do mrcc_state=1,N_states
|
|
||||||
do j=mrcc_state,min(N_states,N_det)
|
|
||||||
do i=1,N_det
|
|
||||||
eigenvectors(i,j) = psi_coef(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call davidson_diag_mrcc_HS2(psi_det,eigenvectors, &
|
|
||||||
size(eigenvectors,1), &
|
|
||||||
eigenvalues,N_det,N_states,N_states_diag,N_int, &
|
|
||||||
6,mrcc_state)
|
|
||||||
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
|
|
||||||
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
|
|
||||||
enddo
|
|
||||||
do k=N_states+1,N_states_diag
|
|
||||||
CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
|
|
||||||
CI_electronic_energy_dressed(k) = eigenvalues(k)
|
|
||||||
enddo
|
|
||||||
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
|
|
||||||
N_states_diag,size(CI_eigenvectors_dressed,1))
|
|
||||||
|
|
||||||
deallocate (eigenvectors,eigenvalues)
|
|
||||||
|
|
||||||
else if (diag_algorithm == "Lapack") then
|
|
||||||
|
|
||||||
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
|
|
||||||
allocate (eigenvalues(N_det))
|
|
||||||
call lapack_diag(eigenvalues,eigenvectors, &
|
|
||||||
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
|
|
||||||
CI_electronic_energy_dressed(:) = 0.d0
|
|
||||||
if (s2_eig) then
|
|
||||||
i_state = 0
|
|
||||||
allocate (s2_eigvalues(N_det))
|
|
||||||
allocate(index_good_state_array(N_det),good_state_array(N_det))
|
|
||||||
good_state_array = .False.
|
|
||||||
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
|
|
||||||
N_det,size(eigenvectors,1))
|
|
||||||
do j=1,N_det
|
|
||||||
! Select at least n_states states with S^2 values closed to "expected_s2"
|
|
||||||
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
|
|
||||||
i_state += 1
|
|
||||||
index_good_state_array(i_state) = j
|
|
||||||
good_state_array(j) = .True.
|
|
||||||
endif
|
|
||||||
if (i_state==N_states) then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
if (i_state /= 0) then
|
|
||||||
! Fill the first "i_state" states that have a correct S^2 value
|
|
||||||
do j = 1, i_state
|
|
||||||
do i=1,N_det
|
|
||||||
CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
|
|
||||||
enddo
|
|
||||||
CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
|
|
||||||
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
|
|
||||||
enddo
|
|
||||||
i_other_state = 0
|
|
||||||
do j = 1, N_det
|
|
||||||
if(good_state_array(j))cycle
|
|
||||||
i_other_state +=1
|
|
||||||
if(i_state+i_other_state.gt.n_states_diag)then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
do i=1,N_det
|
|
||||||
CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
|
|
||||||
enddo
|
|
||||||
CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
|
|
||||||
CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
else
|
|
||||||
print*,''
|
|
||||||
print*,'!!!!!!!! WARNING !!!!!!!!!'
|
|
||||||
print*,' Within the ',N_det,'determinants selected'
|
|
||||||
print*,' and the ',N_states_diag,'states requested'
|
|
||||||
print*,' We did not find any state with S^2 values close to ',expected_s2
|
|
||||||
print*,' We will then set the first N_states eigenvectors of the H matrix'
|
|
||||||
print*,' as the CI_eigenvectors_dressed'
|
|
||||||
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
|
|
||||||
print*,''
|
|
||||||
do j=1,min(N_states_diag,N_det)
|
|
||||||
do i=1,N_det
|
|
||||||
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
|
|
||||||
enddo
|
|
||||||
CI_electronic_energy_dressed(j) = eigenvalues(j)
|
|
||||||
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
deallocate(index_good_state_array,good_state_array)
|
|
||||||
deallocate(s2_eigvalues)
|
|
||||||
else
|
|
||||||
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
|
|
||||||
min(N_det,N_states_diag),size(eigenvectors,1))
|
|
||||||
! Select the "N_states_diag" states of lowest energy
|
|
||||||
do j=1,min(N_det,N_states_diag)
|
|
||||||
do i=1,N_det
|
|
||||||
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
|
|
||||||
enddo
|
|
||||||
CI_electronic_energy_dressed(j) = eigenvalues(j)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
deallocate(eigenvectors,eigenvalues)
|
|
||||||
endif
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! N_states lowest eigenvalues of the dressed CI matrix
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: j
|
|
||||||
character*(8) :: st
|
|
||||||
call write_time(6)
|
|
||||||
do j=1,min(N_det,N_states)
|
|
||||||
write(st,'(I4)') j
|
|
||||||
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
|
||||||
call write_double(6,CI_energy_dressed(j),'Energy of state '//trim(st))
|
|
||||||
call write_double(6,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
subroutine diagonalize_CI_dressed(lambda)
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Replace the coefficients of the CI states by the coefficients of the
|
|
||||||
! eigenstates of the CI matrix
|
|
||||||
END_DOC
|
|
||||||
double precision, intent(in) :: lambda
|
|
||||||
integer :: i,j
|
|
||||||
do j=1,N_states
|
|
||||||
do i=1,N_det
|
|
||||||
psi_coef(i,j) = lambda * CI_eigenvectors_dressed(i,j) + (1.d0 - lambda) * psi_coef(i,j)
|
|
||||||
enddo
|
|
||||||
call normalize(psi_coef(1,j), N_det)
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH psi_coef
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
logical function is_generable(det1, det2, Nint)
|
logical function is_generable(det1, det2, Nint)
|
||||||
|
@ -1,101 +0,0 @@
|
|||||||
subroutine multi_state(CI_electronic_energy_dressed_,CI_eigenvectors_dressed_,LDA)
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Multi-state mixing
|
|
||||||
END_DOC
|
|
||||||
integer, intent(in) :: LDA
|
|
||||||
double precision, intent(inout) :: CI_electronic_energy_dressed_(N_states)
|
|
||||||
double precision, intent(inout) :: CI_eigenvectors_dressed_(LDA,N_states)
|
|
||||||
double precision, allocatable :: h(:,:,:), s(:,:), Psi(:,:), H_Psi(:,:,:), H_jj(:)
|
|
||||||
|
|
||||||
allocate( h(N_states,N_states,0:N_states), s(N_states,N_states) )
|
|
||||||
allocate( Psi(LDA,N_states), H_Psi(LDA,N_states,0:N_states) )
|
|
||||||
allocate (H_jj(LDA) )
|
|
||||||
|
|
||||||
! e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
|
|
||||||
|
|
||||||
integer :: i,j,k,istate
|
|
||||||
double precision :: U(N_states,N_states), Vt(N_states,N_states), D(N_states)
|
|
||||||
double precision, external :: diag_H_mat_elem
|
|
||||||
do istate=1,N_states
|
|
||||||
do i=1,N_det
|
|
||||||
H_jj(i) = diag_H_mat_elem(psi_det(1,1,i),N_int)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do i=1,N_det_ref
|
|
||||||
H_jj(idx_ref(i)) += delta_ii(istate,i)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do k=1,N_states
|
|
||||||
do i=1,N_det
|
|
||||||
Psi(i,k) = CI_eigenvectors_dressed_(i,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call H_u_0_mrcc_nstates(H_Psi(1,1,istate),Psi,H_jj,N_det,psi_det,N_int,istate,N_states,LDA)
|
|
||||||
|
|
||||||
do k=1,N_states
|
|
||||||
do i=1,N_states
|
|
||||||
double precision, external :: u_dot_v
|
|
||||||
h(i,k,istate) = u_dot_v(Psi(1,i), H_Psi(1,k,istate), N_det)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do k=1,N_states
|
|
||||||
do i=1,N_states
|
|
||||||
s(i,k) = u_dot_v(Psi(1,i), Psi(1,k), N_det)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
print *, s(:,:)
|
|
||||||
print *, ''
|
|
||||||
|
|
||||||
h(:,:,0) = h(:,:,1)
|
|
||||||
do istate=2,N_states
|
|
||||||
U(:,:) = h(:,:,0)
|
|
||||||
call dgemm('N','N',N_states,N_states,N_states,1.d0,&
|
|
||||||
U, size(U,1), h(1,1,istate), size(h,1), 0.d0, &
|
|
||||||
h(1,1,0), size(Vt,1))
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call svd(h(1,1,0), size(h,1), U, size(U,1), D, Vt, size(Vt,1), N_states, N_states)
|
|
||||||
do k=1,N_states
|
|
||||||
D(k) = D(k)**(1./dble(N_states))
|
|
||||||
if (D(k) > 0.d0) then
|
|
||||||
D(k) = -D(k)
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do j=1,N_states
|
|
||||||
do i=1,N_states
|
|
||||||
h(i,j,0) = 0.d0
|
|
||||||
do k=1,N_states
|
|
||||||
h(i,j,0) += U(i,k) * D(k) * Vt(k,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
print *, h(:,:,0)
|
|
||||||
print *,''
|
|
||||||
|
|
||||||
integer :: LWORK, INFO
|
|
||||||
double precision, allocatable :: WORK(:)
|
|
||||||
LWORK=3*N_states
|
|
||||||
allocate (WORK(LWORK))
|
|
||||||
call dsygv(1, 'V', 'U', N_states, h(1,1,0), size(h,1), s, size(s,1), D, WORK, LWORK, INFO)
|
|
||||||
deallocate(WORK)
|
|
||||||
|
|
||||||
do j=1,N_states
|
|
||||||
do i=1,N_det
|
|
||||||
CI_eigenvectors_dressed_(i,j) = 0.d0
|
|
||||||
do k=1,N_states
|
|
||||||
CI_eigenvectors_dressed_(i,j) += Psi(i,k) * h(k,j,0)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
CI_electronic_energy_dressed_(j) = D(j)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
deallocate (h,s, H_jj)
|
|
||||||
deallocate( Psi, H_Psi )
|
|
||||||
end
|
|
@ -1 +1 @@
|
|||||||
Determinants Davidson
|
Determinants DavidsonUndressed
|
||||||
|
@ -1 +1 @@
|
|||||||
Psiref_Utils Davidson
|
Psiref_Utils DavidsonUndressed
|
||||||
|
1
plugins/UndressedMethod/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/UndressedMethod/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
|
@ -1,8 +1,8 @@
|
|||||||
=====
|
===============
|
||||||
GASPI
|
UndressedMethod
|
||||||
=====
|
===============
|
||||||
|
|
||||||
Providers for GASPI programs (with the GPI2 library).
|
Defines a null dressing vector
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
10
plugins/UndressedMethod/null_dressing_vector.irp.f
Normal file
10
plugins/UndressedMethod/null_dressing_vector.irp.f
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Null dressing vectors
|
||||||
|
END_DOC
|
||||||
|
dressing_column_h(:,:) = 0.d0
|
||||||
|
dressing_column_s(:,:) = 0.d0
|
||||||
|
END_PROVIDER
|
||||||
|
|
@ -74,10 +74,8 @@ BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref,N_det_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_mrcc_sto, (N_states, N_det_ref) ]
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_s2_mrcc_sto, (N_states, N_det_ref) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
|
integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
|
||||||
@ -94,10 +92,8 @@ END_PROVIDER
|
|||||||
read(*,*) n_in_teeth
|
read(*,*) n_in_teeth
|
||||||
!n_in_teeth = 2
|
!n_in_teeth = 2
|
||||||
in_teeth_step = 1d0 / dfloat(n_in_teeth)
|
in_teeth_step = 1d0 / dfloat(n_in_teeth)
|
||||||
!double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref,N_det_ref) ]
|
!double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref)
|
||||||
!double precision :: delta_ii_mrcc_tmp, (N_states,N_det_ref) ]
|
!double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
|
||||||
!double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref,N_det_ref)
|
|
||||||
!double precision :: delta_ii_s2_mrcc_tmp(N_states, N_det_ref)
|
|
||||||
|
|
||||||
coefs = 0d0
|
coefs = 0d0
|
||||||
coefs(:mrcc_teeth(1,1)-1) = 1d0
|
coefs(:mrcc_teeth(1,1)-1) = 1d0
|
||||||
@ -144,15 +140,13 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
delta_ij_mrcc_sto = 0d0
|
delta_ij_mrcc_sto = 0d0
|
||||||
delta_ii_mrcc_sto = 0d0
|
|
||||||
delta_ij_s2_mrcc_sto = 0d0
|
delta_ij_s2_mrcc_sto = 0d0
|
||||||
delta_ii_s2_mrcc_sto = 0d0
|
|
||||||
PROVIDE dij
|
PROVIDE dij
|
||||||
provide hh_shortcut psi_det_size! lambda_mrcc
|
provide hh_shortcut psi_det_size! lambda_mrcc
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
||||||
!$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
|
!$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
|
||||||
!$OMP shared(N_det_generators, coefs,N_det_non_ref, N_det_ref, delta_ii_mrcc_sto, delta_ij_mrcc_sto) &
|
!$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
|
||||||
!$OMP shared(contrib,psi_det_generators, delta_ii_s2_mrcc_sto, delta_ij_s2_mrcc_sto) &
|
!$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) &
|
||||||
!$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
|
!$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
|
||||||
do gen= 1,N_det_generators
|
do gen= 1,N_det_generators
|
||||||
if(coefs(gen) == 0d0) cycle
|
if(coefs(gen) == 0d0) cycle
|
||||||
@ -174,8 +168,8 @@ END_PROVIDER
|
|||||||
end do
|
end do
|
||||||
n = n - 1
|
n = n - 1
|
||||||
if(n /= 0) then
|
if(n /= 0) then
|
||||||
call mrcc_part_dress(delta_ij_mrcc_sto, delta_ii_mrcc_sto, delta_ij_s2_mrcc_sto, &
|
call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, &
|
||||||
delta_ii_s2_mrcc_sto, gen,n,buf,N_int,omask,myCoef,contrib)
|
gen,n,buf,N_int,omask,myCoef,contrib)
|
||||||
endif
|
endif
|
||||||
end do
|
end do
|
||||||
deallocate(buf)
|
deallocate(buf)
|
||||||
@ -185,21 +179,17 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
curnorm = 0d0
|
curnorm = 0d0
|
||||||
do i=1,N_det_ref
|
|
||||||
do j=1,N_det_non_ref
|
do j=1,N_det_non_ref
|
||||||
curnorm += delta_ij_mrcc_sto(1, j, i)**2
|
curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
|
||||||
end do
|
end do
|
||||||
end do
|
print *, "NORM DELTA ", dsqrt(curnorm)
|
||||||
print *, "NORM DELTA ", curnorm**0.5d0
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_cancel, (N_states,N_det_non_ref,N_det_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_cancel, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_cancel, (N_states, N_det_ref) ]
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2_cancel, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2_cancel, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_s2_cancel, (N_states, N_det_ref) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -216,15 +206,19 @@ END_PROVIDER
|
|||||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2),inac, virt
|
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
|
integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp
|
||||||
logical, external :: is_in_wavefunction
|
logical, external :: is_in_wavefunction
|
||||||
|
double precision :: c0(N_states)
|
||||||
|
|
||||||
provide dij
|
provide dij
|
||||||
|
|
||||||
delta_ij_cancel = 0d0
|
delta_ij_cancel = 0d0
|
||||||
delta_ii_cancel = 0d0
|
|
||||||
|
do i_state = 1, N_states
|
||||||
|
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||||
|
enddo
|
||||||
|
|
||||||
do i=1,N_det_ref
|
do i=1,N_det_ref
|
||||||
!$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) &
|
!$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) &
|
||||||
!$OMP private(contrib, contrib_s2, i_state)
|
!$OMP private(contrib, contrib_s2, i_state, c0)
|
||||||
do kk = 1, nlink(i)
|
do kk = 1, nlink(i)
|
||||||
k = det_cepa0_idx(linked(kk, i))
|
k = det_cepa0_idx(linked(kk, i))
|
||||||
blok = blokMwen(kk, i)
|
blok = blokMwen(kk, i)
|
||||||
@ -244,21 +238,10 @@ END_PROVIDER
|
|||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik
|
contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik
|
||||||
contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik
|
contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik
|
||||||
if(dabs(psi_ref_coef(i,i_state)).ge.1.d-3) then
|
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_cancel(i_state,l,i) += contrib
|
delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state) * c0(i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_s2_cancel(i_state,l,i) += contrib_s2
|
delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state) * c0(i_state)
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ii_cancel(i_state,i) -= contrib / psi_ref_coef(i, i_state) * psi_non_ref_coef(l,i_state)
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ii_s2_cancel(i_state,i) -= contrib_s2 / psi_ref_coef(i, i_state) * psi_non_ref_coef(l,i_state)
|
|
||||||
else
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_cancel(i_state,l,i) += contrib * 0.5d0
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_s2_cancel(i_state,l,i) += contrib_s2 * 0.5d0
|
|
||||||
endif
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
@ -268,10 +251,8 @@ END_PROVIDER
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_mrcc, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_mrcc, (N_states, N_det_ref) ]
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_s2_mrcc, (N_states, N_det_ref) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
|
integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
|
||||||
@ -286,14 +267,12 @@ END_PROVIDER
|
|||||||
|
|
||||||
contrib = 0d0
|
contrib = 0d0
|
||||||
delta_ij_mrcc = 0d0
|
delta_ij_mrcc = 0d0
|
||||||
delta_ii_mrcc = 0d0
|
|
||||||
delta_ij_s2_mrcc = 0d0
|
delta_ij_s2_mrcc = 0d0
|
||||||
delta_ii_s2_mrcc = 0d0
|
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
||||||
!$OMP shared(contrib,psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
|
!$OMP shared(contrib,psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
|
||||||
!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) &
|
!$OMP shared(N_det_non_ref, N_det_ref, delta_ij_mrcc, delta_ij_s2_mrcc) &
|
||||||
!$OMP private(h, n, mask, omask, buf, ok, iproc)
|
!$OMP private(h, n, mask, omask, buf, ok, iproc)
|
||||||
do gen= 1, N_det_generators
|
do gen= 1, N_det_generators
|
||||||
allocate(buf(N_int, 2, N_det_non_ref))
|
allocate(buf(N_int, 2, N_det_non_ref))
|
||||||
@ -313,7 +292,7 @@ END_PROVIDER
|
|||||||
n = n - 1
|
n = n - 1
|
||||||
|
|
||||||
if(n /= 0) then
|
if(n /= 0) then
|
||||||
call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc, delta_ij_s2_mrcc, delta_ii_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib)
|
call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
end do
|
end do
|
||||||
@ -324,20 +303,18 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
! subroutine blit(b1, b2)
|
! subroutine blit(b1, b2)
|
||||||
! double precision :: b1(N_states,N_det_non_ref,N_det_ref), b2(N_states,N_det_non_ref,N_det_ref)
|
! double precision :: b1(N_states,N_det_non_ref), b2(N_states,N_det_non_ref)
|
||||||
! b1 = b1 + b2
|
! b1 = b1 + b2
|
||||||
! end subroutine
|
! end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask,coef,contrib)
|
subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,coef,contrib)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint
|
integer, intent(in) :: i_generator,n_selected, Nint
|
||||||
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
|
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref)
|
||||||
double precision, intent(inout) :: delta_ii_(N_states,N_det_ref)
|
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref)
|
||||||
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
|
|
||||||
double precision, intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
|
|
||||||
|
|
||||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||||
integer :: i,j,k,l,m
|
integer :: i,j,k,l,m
|
||||||
@ -399,6 +376,11 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
|
|||||||
|
|
||||||
deallocate(microlist, idx_microlist)
|
deallocate(microlist, idx_microlist)
|
||||||
|
|
||||||
|
double precision :: c0(N_states)
|
||||||
|
do i_state=1,N_states
|
||||||
|
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||||
|
enddo
|
||||||
|
|
||||||
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
|
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
|
||||||
|
|
||||||
! |I>
|
! |I>
|
||||||
@ -569,39 +551,17 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
if(dabs(psi_ref_coef(1,i_state)).ge.1.d-3)then
|
|
||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
p1 = 1
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
contrib(i_state) += hdress * psi_ref_coef(p1, i_state) * psi_non_ref_coef(k_sd, i_state)
|
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_(i_state,k_sd,p1) += hdress
|
delta_ij_(i_state,k_sd) += hdress
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
!delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
delta_ij_s2_(i_state,k_sd) += sdress
|
||||||
delta_ii_(i_state,p1) -= hdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_s2_(i_state,k_sd,p1) += sdress
|
|
||||||
!$OMP ATOMIC
|
|
||||||
!delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
delta_ii_s2_(i_state,p1) -= sdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
enddo
|
enddo
|
||||||
else
|
|
||||||
!stop "dress with coef < 1d-3"
|
|
||||||
delta_ii_(i_state,1) = 0.d0
|
|
||||||
do l_sd=1,idx_alpha(0)
|
|
||||||
k_sd = idx_alpha(l_sd)
|
|
||||||
p1 = 1
|
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
||||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_(i_state,k_sd,p1) = delta_ij_(i_state,k_sd,p1) + 0.5d0*hdress
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_s2_(i_state,k_sd,p1) = delta_ij_s2_(i_state,k_sd,p1) + 0.5d0*sdress
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -611,15 +571,13 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine mrcc_part_dress_1c(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
|
subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint
|
integer, intent(in) :: i_generator,n_selected, Nint
|
||||||
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref)
|
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref)
|
||||||
double precision, intent(inout) :: delta_ii_(N_states)
|
|
||||||
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref)
|
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref)
|
||||||
double precision, intent(inout) :: delta_ii_s2_(N_states)
|
|
||||||
|
|
||||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||||
integer :: i,j,k,l,m
|
integer :: i,j,k,l,m
|
||||||
@ -715,6 +673,11 @@ subroutine mrcc_part_dress_1c(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_
|
|||||||
end if
|
end if
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
double precision :: c0(N_states)
|
||||||
|
do i_state=1,N_states
|
||||||
|
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
do i_alpha=1,N_tq
|
do i_alpha=1,N_tq
|
||||||
if(key_mask(1,1) /= 0) then
|
if(key_mask(1,1) /= 0) then
|
||||||
@ -850,39 +813,17 @@ subroutine mrcc_part_dress_1c(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
if(dabs(psi_ref_coef(1,i_state)).ge.1.d-3)then
|
|
||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
p1 = 1
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
contrib(i_state) += hdress * psi_ref_coef(p1, i_state) * psi_non_ref_coef(k_sd, i_state)
|
contrib(i_state) += hdress * psi_ref_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_(i_state,k_sd) += hdress
|
delta_ij_(i_state,k_sd) += hdress
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
!delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
delta_ii_(i_state) -= hdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_s2_(i_state,k_sd) += sdress
|
delta_ij_s2_(i_state,k_sd) += sdress
|
||||||
!$OMP ATOMIC
|
|
||||||
!delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
delta_ii_s2_(i_state) -= sdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
||||||
enddo
|
enddo
|
||||||
else
|
|
||||||
!stop "dress with coef < 1d-3"
|
|
||||||
delta_ii_(i_state) = 0.d0
|
|
||||||
do l_sd=1,idx_alpha(0)
|
|
||||||
k_sd = idx_alpha(l_sd)
|
|
||||||
p1 = 1
|
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
||||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_(i_state,k_sd) = delta_ij_(i_state,k_sd) + 0.5d0*hdress
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_s2_(i_state,k_sd) = delta_ij_s2_(i_state,k_sd) + 0.5d0*sdress
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -900,10 +841,8 @@ end
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_zmq, (N_states,N_det_non_ref,N_det_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_zmq, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_mrcc_zmq, (N_states, N_det_ref) ]
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_zmq, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_zmq, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_s2_mrcc_zmq, (N_states, N_det_ref) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -917,9 +856,7 @@ end
|
|||||||
|
|
||||||
|
|
||||||
delta_ij_mrcc_zmq = 0d0
|
delta_ij_mrcc_zmq = 0d0
|
||||||
delta_ii_mrcc_zmq = 0d0
|
|
||||||
delta_ij_s2_mrcc_zmq = 0d0
|
delta_ij_s2_mrcc_zmq = 0d0
|
||||||
delta_ii_s2_mrcc_zmq = 0d0
|
|
||||||
|
|
||||||
!call random_seed()
|
!call random_seed()
|
||||||
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
|
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
|
||||||
@ -933,125 +870,55 @@ end
|
|||||||
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
|
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
|
||||||
|
|
||||||
mrcc_previous_E(:) = mrcc_E0_denominator(:)
|
mrcc_previous_E(:) = mrcc_E0_denominator(:)
|
||||||
do i=N_det_non_ref,1,-1
|
|
||||||
delta_ii_mrcc_zmq(:,1) -= delta_ij_mrcc_zmq(:, i, 1) / psi_ref_coef(1,1) * psi_non_ref_coef(i, 1)
|
|
||||||
delta_ii_s2_mrcc_zmq(:,1) -= delta_ij_s2_mrcc_zmq(:, i, 1) / psi_ref_coef(1,1) * psi_non_ref_coef(i, 1)
|
|
||||||
end do
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_s2, (N_states, N_det_ref) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, i_state
|
integer :: i, j, i_state
|
||||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch
|
||||||
if(mrmode == 4) then
|
if(mrmode == 4) then
|
||||||
do i = 1, N_det_ref
|
|
||||||
do i_state = 1, N_states
|
|
||||||
delta_ii(i_state,i)= delta_ii_mrcc_sto(i_state,i)
|
|
||||||
delta_ii_s2(i_state,i)= delta_ii_s2_mrcc_sto(i_state,i)
|
|
||||||
enddo
|
|
||||||
do j = 1, N_det_non_ref
|
do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
delta_ij(i_state,j,i) = delta_ij_mrcc_sto(i_state,j,i)
|
delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
|
||||||
delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc_sto(i_state,j,i)
|
delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
end do
|
end do
|
||||||
! else if(mrmode == 10) then
|
! else if(mrmode == 10) then
|
||||||
! do i = 1, N_det_ref
|
|
||||||
! do i_state = 1, N_states
|
|
||||||
! delta_ii(i_state,i)= delta_ii_mrsc2(i_state,i)
|
|
||||||
! delta_ii_s2(i_state,i)= delta_ii_s2_mrsc2(i_state,i)
|
|
||||||
! enddo
|
|
||||||
! do j = 1, N_det_non_ref
|
! do j = 1, N_det_non_ref
|
||||||
! do i_state = 1, N_states
|
! do i_state = 1, N_states
|
||||||
! delta_ij(i_state,j,i) = delta_ij_mrsc2(i_state,j,i)
|
! delta_ij(i_state,j) = delta_ij_mrsc2(i_state,j)
|
||||||
! delta_ij_s2(i_state,j,i) = delta_ij_s2_mrsc2(i_state,j,i)
|
! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j)
|
||||||
! enddo
|
|
||||||
! enddo
|
! enddo
|
||||||
! end do
|
! end do
|
||||||
else if(mrmode == 5) then
|
else if(mrmode == 5) then
|
||||||
do i = 1, N_det_ref
|
|
||||||
do i_state = 1, N_states
|
|
||||||
delta_ii(i_state,i)= delta_ii_mrcc_zmq(i_state,i)
|
|
||||||
delta_ii_s2(i_state,i)= delta_ii_s2_mrcc_zmq(i_state,i)
|
|
||||||
enddo
|
|
||||||
do j = 1, N_det_non_ref
|
do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
delta_ij(i_state,j,i) = delta_ij_mrcc_zmq(i_state,j,i)
|
delta_ij(i_state,j) = delta_ij_mrcc_zmq(i_state,j)
|
||||||
delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc_zmq(i_state,j,i)
|
delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_zmq(i_state,j)
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
end do
|
end do
|
||||||
else if(mrmode == 3) then
|
else if(mrmode == 3) then
|
||||||
do i = 1, N_det_ref
|
|
||||||
do i_state = 1, N_states
|
|
||||||
delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
|
|
||||||
delta_ii_s2(i_state,i)= delta_ii_s2_mrcc(i_state,i)
|
|
||||||
enddo
|
|
||||||
do j = 1, N_det_non_ref
|
do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
|
delta_ij(i_state,j) = delta_ij_mrcc(i_state,j)
|
||||||
delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc(i_state,j,i)
|
delta_ij_s2(i_state,j) = delta_ij_s2_mrcc(i_state,j)
|
||||||
enddo
|
enddo
|
||||||
end do
|
end do
|
||||||
end do
|
|
||||||
|
|
||||||
! =-=-= BEGIN STATE AVERAGE
|
|
||||||
! do i = 1, N_det_ref
|
|
||||||
! delta_ii(:,i)= delta_ii_mrcc(1,i)
|
|
||||||
! delta_ii_s2(:,i)= delta_ii_s2_mrcc(1,i)
|
|
||||||
! do i_state = 2, N_states
|
|
||||||
! delta_ii(:,i) += delta_ii_mrcc(i_state,i)
|
|
||||||
! delta_ii_s2(:,i) += delta_ii_s2_mrcc(i_state,i)
|
|
||||||
! enddo
|
|
||||||
! do j = 1, N_det_non_ref
|
|
||||||
! delta_ij(:,j,i) = delta_ij_mrcc(1,j,i)
|
|
||||||
! delta_ij_s2(:,j,i) = delta_ij_s2_mrcc(1,j,i)
|
|
||||||
! do i_state = 2, N_states
|
|
||||||
! delta_ij(:,j,i) += delta_ij_mrcc(i_state,j,i)
|
|
||||||
! delta_ij_s2(:,j,i) += delta_ij_s2_mrcc(i_state,j,i)
|
|
||||||
! enddo
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
! delta_ij = delta_ij * (1.d0/dble(N_states))
|
|
||||||
! delta_ii = delta_ii * (1.d0/dble(N_states))
|
|
||||||
! =-=-= END STATE AVERAGE
|
|
||||||
!
|
|
||||||
! do i = 1, N_det_ref
|
|
||||||
! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
|
|
||||||
! do j = 1, N_det_non_ref
|
|
||||||
! delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state)
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
else if(mrmode == 2) then
|
else if(mrmode == 2) then
|
||||||
do i = 1, N_det_ref
|
|
||||||
do i_state = 1, N_states
|
|
||||||
delta_ii(i_state,i)= delta_ii_old(i_state,i)
|
|
||||||
delta_ii_s2(i_state,i)= delta_ii_s2_old(i_state,i)
|
|
||||||
enddo
|
|
||||||
do j = 1, N_det_non_ref
|
do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
|
delta_ij(i_state,j) = delta_ij_old(i_state,j)
|
||||||
delta_ij_s2(i_state,j,i) = delta_ij_s2_old(i_state,j,i)
|
delta_ij_s2(i_state,j) = delta_ij_s2_old(i_state,j)
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
end do
|
end do
|
||||||
else if(mrmode == 1) then
|
else if(mrmode == 1) then
|
||||||
do i = 1, N_det_ref
|
|
||||||
do i_state = 1, N_states
|
|
||||||
delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
|
|
||||||
delta_ii_s2(i_state,i)= delta_mrcepa0_ii_s2(i,i_state)
|
|
||||||
enddo
|
|
||||||
do j = 1, N_det_non_ref
|
do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
|
delta_ij(i_state,j) = delta_mrcepa0_ij(j,i_state)
|
||||||
delta_ij_s2(i_state,j,i) = delta_mrcepa0_ij_s2(i,j,i_state)
|
delta_ij_s2(i_state,j) = delta_mrcepa0_ij_s2(j,i_state)
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
end do
|
end do
|
||||||
else
|
else
|
||||||
@ -1059,14 +926,9 @@ END_PROVIDER
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
!if(mrmode == 2 .or. mrmode == 3) then
|
!if(mrmode == 2 .or. mrmode == 3) then
|
||||||
! do i = 1, N_det_ref
|
|
||||||
! do i_state = 1, N_states
|
|
||||||
! delta_ii(i_state,i) += delta_ii_cancel(i_state,i)
|
|
||||||
! enddo
|
|
||||||
! do j = 1, N_det_non_ref
|
! do j = 1, N_det_non_ref
|
||||||
! do i_state = 1, N_states
|
! do i_state = 1, N_states
|
||||||
! delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i)
|
! delta_ij(i_state,j) += delta_ij_cancel(i_state,j)
|
||||||
! enddo
|
|
||||||
! enddo
|
! enddo
|
||||||
! end do
|
! end do
|
||||||
!end if
|
!end if
|
||||||
@ -1350,10 +1212,8 @@ subroutine getHP(a,h,p,Nint)
|
|||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_non_ref,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
|
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij_s2, (N_det_non_ref,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij_s2, (N_det_ref,N_det_non_ref,N_states) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii_s2, (N_det_ref,N_states) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -1361,7 +1221,7 @@ end subroutine
|
|||||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
|
||||||
logical :: ok
|
logical :: ok
|
||||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
||||||
double precision :: contrib, contrib2, contrib_s2, contrib2_s2, HIIi, HJk, wall
|
double precision :: contrib, contrib_s2, HIIi, HJk, wall
|
||||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
||||||
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
|
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
|
||||||
integer(bit_kind),allocatable :: sortRef(:,:,:)
|
integer(bit_kind),allocatable :: sortRef(:,:,:)
|
||||||
@ -1383,20 +1243,23 @@ end subroutine
|
|||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
double precision :: c0(N_states)
|
||||||
|
do i_state=1,N_states
|
||||||
|
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||||
|
enddo
|
||||||
|
|
||||||
! To provide everything
|
! To provide everything
|
||||||
contrib = dij(1, 1, 1)
|
contrib = dij(1, 1, 1)
|
||||||
|
|
||||||
delta_mrcepa0_ii(:,:) = 0d0
|
delta_mrcepa0_ij(:,:) = 0d0
|
||||||
delta_mrcepa0_ij(:,:,:) = 0d0
|
delta_mrcepa0_ij_s2(:,:) = 0d0
|
||||||
delta_mrcepa0_ii_s2(:,:) = 0d0
|
|
||||||
delta_mrcepa0_ij_s2(:,:,:) = 0d0
|
|
||||||
|
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) &
|
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ij_s2) &
|
||||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
|
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib_s2) &
|
||||||
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
||||||
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
|
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
|
||||||
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij,c0)
|
||||||
do blok=1,cepa0_shortcut(0)
|
do blok=1,cepa0_shortcut(0)
|
||||||
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||||
do II=1,N_det_ref
|
do II=1,N_det_ref
|
||||||
@ -1436,23 +1299,12 @@ end subroutine
|
|||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
notf = notf+1
|
notf = notf+1
|
||||||
|
|
||||||
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
|
||||||
contrib = delta_cas(II, J, i_state)* dij(J, det_cepa0_idx(k), i_state)
|
contrib = delta_cas(II, J, i_state)* dij(J, det_cepa0_idx(k), i_state)
|
||||||
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
||||||
|
|
||||||
if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
|
|
||||||
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
|
|
||||||
contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
|
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_mrcepa0_ii(J,i_state) -= contrib2
|
delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * c0(i_state) * psi_ref_coef(J,i_state)
|
||||||
delta_mrcepa0_ii_s2(J,i_state) -= contrib2_s2
|
delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * c0(i_state) * psi_ref_coef(J,i_state)
|
||||||
else
|
|
||||||
contrib = contrib * 0.5d0
|
|
||||||
contrib_s2 = contrib_s2 * 0.5d0
|
|
||||||
end if
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
|
||||||
delta_mrcepa0_ij_s2(J, det_cepa0_idx(i), i_state) += contrib_s2
|
|
||||||
|
|
||||||
end do kloop
|
end do kloop
|
||||||
end do
|
end do
|
||||||
@ -1467,8 +1319,7 @@ end subroutine
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -1476,7 +1327,7 @@ END_PROVIDER
|
|||||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
||||||
logical :: ok
|
logical :: ok
|
||||||
double precision :: phase_Ji, phase_Ik, phase_Ii
|
double precision :: phase_Ji, phase_Ik, phase_Ii
|
||||||
double precision :: contrib, contrib2, delta_IJk, HJk, HIk, HIl
|
double precision :: contrib, delta_IJk, HJk, HIk, HIl
|
||||||
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
|
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
|
||||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
||||||
integer, allocatable :: idx_sorted_bit(:)
|
integer, allocatable :: idx_sorted_bit(:)
|
||||||
@ -1491,20 +1342,26 @@ END_PROVIDER
|
|||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
double precision :: c0(N_states)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_sub_ij(:,:,:) = 0d0
|
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||||
delta_sub_ii(:,:) = 0d0
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
do i_state = 1, N_states
|
||||||
|
delta_sub_ij(:,:) = 0d0
|
||||||
|
|
||||||
provide mo_bielec_integrals_in_map
|
provide mo_bielec_integrals_in_map
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
|
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij) &
|
||||||
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
|
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
|
||||||
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
|
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
|
||||||
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
||||||
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
||||||
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
||||||
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
|
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb,c0)
|
||||||
do i=1,N_det_non_ref
|
do i=1,N_det_non_ref
|
||||||
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
||||||
do J=1,N_det_ref
|
do J=1,N_det_ref
|
||||||
@ -1551,15 +1408,8 @@ END_PROVIDER
|
|||||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||||
if(ok) cycle
|
if(ok) cycle
|
||||||
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
||||||
if(dabs(psi_ref_coef(II,i_state)).ge.1.d-3) then
|
|
||||||
contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_sub_ii(II,i_state) -= contrib2
|
delta_sub_ij(i, i_state) += contrib* c0(i_state) * psi_ref_coef(II,i_state)
|
||||||
else
|
|
||||||
contrib = contrib * 0.5d0
|
|
||||||
endif
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_sub_ij(II, i, i_state) += contrib
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
@ -402,17 +402,15 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine mrsc2_dressing_collector(zmq_socket_pull,delta_ii_,delta_ij_,delta_ii_s2_,delta_ij_s2_)
|
subroutine mrsc2_dressing_collector(zmq_socket_pull,delta_ij_,delta_ij_s2_)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Collects results from the AO integral calculation
|
! Collects results from the AO integral calculation
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
|
double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref)
|
||||||
double precision,intent(inout) :: delta_ii_(N_states,N_det_ref)
|
double precision,intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref)
|
||||||
double precision,intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
|
|
||||||
double precision,intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
|
||||||
! integer :: j,l
|
! integer :: j,l
|
||||||
@ -431,15 +429,18 @@ subroutine mrsc2_dressing_collector(zmq_socket_pull,delta_ii_,delta_ij_,delta_ii
|
|||||||
integer :: I_i, J, l, i_state, n(2), kk
|
integer :: I_i, J, l, i_state, n(2), kk
|
||||||
integer,allocatable :: idx(:,:)
|
integer,allocatable :: idx(:,:)
|
||||||
|
|
||||||
delta_ii_(:,:) = 0d0
|
delta_ij_(:,:) = 0d0
|
||||||
delta_ij_(:,:,:) = 0d0
|
delta_ij_s2_(:,:) = 0d0
|
||||||
delta_ii_s2_(:,:) = 0d0
|
|
||||||
delta_ij_s2_(:,:,:) = 0d0
|
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
|
||||||
allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) )
|
allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) )
|
||||||
|
|
||||||
|
double precision :: c0(N_states)
|
||||||
|
do i_state=1,N_states
|
||||||
|
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||||
|
enddo
|
||||||
|
|
||||||
allocate(idx(N_det_non_ref,2))
|
allocate(idx(N_det_non_ref,2))
|
||||||
more = 1
|
more = 1
|
||||||
do while (more == 1)
|
do while (more == 1)
|
||||||
@ -449,34 +450,19 @@ subroutine mrsc2_dressing_collector(zmq_socket_pull,delta_ii_,delta_ij_,delta_ii
|
|||||||
|
|
||||||
do l=1, n(1)
|
do l=1, n(1)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
|
delta_ij_(i_state,idx(l,1)) += delta(i_state,l,1) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||||
delta_ij_s2_(i_state,idx(l,1),i_I) += delta_s2(i_state,l,1)
|
delta_ij_s2_(i_state,idx(l,1)) += delta_s2(i_state,l,1) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
do l=1, n(2)
|
do l=1, n(2)
|
||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
|
delta_ij_(i_state,idx(l,2)) += delta(i_state,l,2) * psi_ref_coef(J,i_state) * c0(i_state)
|
||||||
delta_ij_s2_(i_state,idx(l,2),J) += delta_s2(i_state,l,2)
|
delta_ij_s2_(i_state,idx(l,2)) += delta_s2(i_state,l,2) * psi_ref_coef(J,i_state) * c0(i_state)
|
||||||
end do
|
end do
|
||||||
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)
|
|
||||||
delta_ii_s2_(i_state,i_I) += delta_s2(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)
|
|
||||||
delta_ii_s2_(i_state,J) += delta_s2(i_state,0,2)
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
|
|
||||||
|
|
||||||
if (task_id /= 0) then
|
if (task_id /= 0) then
|
||||||
integer, external :: zmq_delete_task
|
integer, external :: zmq_delete_task
|
||||||
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
|
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
|
||||||
@ -495,10 +481,8 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_s2_old, (N_states,N_det_ref) ]
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
|
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
|
||||||
@ -612,11 +596,11 @@ end
|
|||||||
print *, nzer, ntot, float(nzer) / float(ntot)
|
print *, nzer, ntot, float(nzer) / float(ntot)
|
||||||
provide nproc
|
provide nproc
|
||||||
!$OMP PARALLEL DEFAULT(none) &
|
!$OMP PARALLEL DEFAULT(none) &
|
||||||
!$OMP SHARED(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old,zmq_socket_pull)&
|
!$OMP SHARED(delta_ij_old,delta_ij_s2_old,zmq_socket_pull)&
|
||||||
!$OMP PRIVATE(i) NUM_THREADS(nproc+1)
|
!$OMP PRIVATE(i) NUM_THREADS(nproc+1)
|
||||||
i = omp_get_thread_num()
|
i = omp_get_thread_num()
|
||||||
if (i==0) then
|
if (i==0) then
|
||||||
call mrsc2_dressing_collector(zmq_socket_pull,delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old)
|
call mrsc2_dressing_collector(zmq_socket_pull,delta_ij_old,delta_ij_s2_old)
|
||||||
else
|
else
|
||||||
call mrsc2_dressing_slave_inproc(i)
|
call mrsc2_dressing_slave_inproc(i)
|
||||||
endif
|
endif
|
||||||
|
@ -35,6 +35,10 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
|||||||
double precision :: w!(N_states)
|
double precision :: w!(N_states)
|
||||||
integer, external :: add_task_to_taskserver
|
integer, external :: add_task_to_taskserver
|
||||||
|
|
||||||
|
state_average_weight(:) = 0.d0
|
||||||
|
state_average_weight(mrcc_stoch_istate) = 1.d0
|
||||||
|
TOUCH state_average_weight
|
||||||
|
|
||||||
|
|
||||||
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
|
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
|
||||||
|
|
||||||
|
@ -14,8 +14,6 @@ subroutine run(N_st,energy)
|
|||||||
|
|
||||||
integer :: n_it_mrcc_max
|
integer :: n_it_mrcc_max
|
||||||
double precision :: thresh_mrcc
|
double precision :: thresh_mrcc
|
||||||
double precision, allocatable :: lambda(:)
|
|
||||||
allocate (lambda(N_states))
|
|
||||||
|
|
||||||
thresh_mrcc = thresh_dressed_ci
|
thresh_mrcc = thresh_dressed_ci
|
||||||
n_it_mrcc_max = n_it_max_dressed_ci
|
n_it_mrcc_max = n_it_max_dressed_ci
|
||||||
@ -34,7 +32,6 @@ subroutine run(N_st,energy)
|
|||||||
E_new = 0.d0
|
E_new = 0.d0
|
||||||
delta_E = 1.d0
|
delta_E = 1.d0
|
||||||
iteration = 0
|
iteration = 0
|
||||||
lambda = 1.d0
|
|
||||||
do while (delta_E > thresh_mrcc)
|
do while (delta_E > thresh_mrcc)
|
||||||
iteration += 1
|
iteration += 1
|
||||||
print *, '==============================================='
|
print *, '==============================================='
|
||||||
@ -45,12 +42,9 @@ subroutine run(N_st,energy)
|
|||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
call write_double(6,ci_energy_dressed(i),"Energy")
|
call write_double(6,ci_energy_dressed(i),"Energy")
|
||||||
enddo
|
enddo
|
||||||
call diagonalize_ci_dressed(lambda)
|
call diagonalize_ci_dressed
|
||||||
E_new = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
E_new = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
||||||
|
|
||||||
! if (.true.) then
|
|
||||||
! provide delta_ij_mrcc_pouet
|
|
||||||
! endif
|
|
||||||
delta_E = (E_new - E_old)/dble(N_states)
|
delta_E = (E_new - E_old)/dble(N_states)
|
||||||
print *, ''
|
print *, ''
|
||||||
call write_double(6,thresh_mrcc,"thresh_mrcc")
|
call write_double(6,thresh_mrcc,"thresh_mrcc")
|
||||||
|
@ -35,16 +35,13 @@ subroutine run_mrcc_slave(thread,iproc,energy)
|
|||||||
integer(bit_kind) :: mask(N_int,2), omask(N_int,2)
|
integer(bit_kind) :: mask(N_int,2), omask(N_int,2)
|
||||||
|
|
||||||
double precision,allocatable :: delta_ij_loc(:,:,:)
|
double precision,allocatable :: delta_ij_loc(:,:,:)
|
||||||
double precision,allocatable :: delta_ii_loc(:,:)
|
|
||||||
!double precision,allocatable :: delta_ij_s2_loc(:,:,:)
|
!double precision,allocatable :: delta_ij_s2_loc(:,:,:)
|
||||||
!double precision,allocatable :: delta_ii_s2_loc(:,:)
|
|
||||||
integer :: h,p,n
|
integer :: h,p,n
|
||||||
logical :: ok
|
logical :: ok
|
||||||
double precision :: contrib(N_states)
|
double precision :: contrib(N_states)
|
||||||
allocate(delta_ij_loc(N_states,N_det_non_ref,2) &
|
|
||||||
,delta_ii_loc(N_states,2))! &
|
allocate(delta_ij_loc(N_states,N_det_non_ref,2) )
|
||||||
!,delta_ij_s2_loc(N_states,N_det_non_ref,N_det_ref) &
|
!,delta_ij_s2_loc(N_states,N_det_non_ref,N_det_ref) &
|
||||||
!,delta_ii_s2_loc(N_states, N_det_ref))
|
|
||||||
|
|
||||||
|
|
||||||
allocate(abuf(N_int, 2, N_det_non_ref))
|
allocate(abuf(N_int, 2, N_det_non_ref))
|
||||||
@ -81,9 +78,7 @@ subroutine run_mrcc_slave(thread,iproc,energy)
|
|||||||
contrib = 0d0
|
contrib = 0d0
|
||||||
i_generator = ind(i_i_generator)
|
i_generator = ind(i_i_generator)
|
||||||
delta_ij_loc = 0d0
|
delta_ij_loc = 0d0
|
||||||
delta_ii_loc = 0d0
|
|
||||||
!delta_ij_s2_loc = 0d0
|
!delta_ij_s2_loc = 0d0
|
||||||
!delta_ii_s2_loc = 0d0
|
|
||||||
!call select_connected(i_generator,energy,mrcc_detail(1, i_i_generator),buf,subset)
|
!call select_connected(i_generator,energy,mrcc_detail(1, i_i_generator),buf,subset)
|
||||||
|
|
||||||
!!!!!!!!!!!!!!!!!!!!!!
|
!!!!!!!!!!!!!!!!!!!!!!
|
||||||
@ -102,7 +97,7 @@ subroutine run_mrcc_slave(thread,iproc,energy)
|
|||||||
n = n - 1
|
n = n - 1
|
||||||
|
|
||||||
if(n /= 0) then
|
if(n /= 0) then
|
||||||
call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), &
|
call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), &
|
||||||
i_generator,n,abuf,N_int,omask,contrib)
|
i_generator,n,abuf,N_int,omask,contrib)
|
||||||
endif
|
endif
|
||||||
end do
|
end do
|
||||||
|
@ -1 +1 @@
|
|||||||
Integrals_Monoelec Integrals_Bielec
|
Integrals_Monoelec Integrals_Bielec Hartree_Fock
|
||||||
|
@ -44,14 +44,12 @@ program print_integrals
|
|||||||
do l=1,mo_tot_num
|
do l=1,mo_tot_num
|
||||||
do k=1,mo_tot_num
|
do k=1,mo_tot_num
|
||||||
do j=l,mo_tot_num
|
do j=l,mo_tot_num
|
||||||
do i=k,mo_tot_num
|
do i=max(j,k),mo_tot_num
|
||||||
!if (i>=j) then
|
|
||||||
double precision :: get_mo_bielec_integral
|
double precision :: get_mo_bielec_integral
|
||||||
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||||
if (dabs(integral) > mo_integrals_threshold) then
|
if (dabs(integral) > mo_integrals_threshold) then
|
||||||
write (iunit,'(4(I6,X),F20.15)') i,j,k,l, integral
|
write (iunit,'(4(I6,X),E25.15)') i,j,k,l, integral
|
||||||
endif
|
endif
|
||||||
!end if
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -5,8 +5,44 @@ program read_integrals
|
|||||||
! - nuclear_mo
|
! - nuclear_mo
|
||||||
! - bielec_mo
|
! - bielec_mo
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
integer :: iunit
|
||||||
|
integer :: getunitandopen
|
||||||
|
integer :: i,j,n
|
||||||
|
|
||||||
PROVIDE ezfio_filename
|
PROVIDE ezfio_filename
|
||||||
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
|
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
|
||||||
|
|
||||||
|
logical :: has
|
||||||
|
call ezfio_has_mo_basis_mo_tot_num(has)
|
||||||
|
if (.not.has) then
|
||||||
|
|
||||||
|
iunit = getunitandopen('nuclear_mo','r')
|
||||||
|
n=0
|
||||||
|
do
|
||||||
|
read (iunit,*,end=12) i
|
||||||
|
n = max(n,i)
|
||||||
|
enddo
|
||||||
|
12 continue
|
||||||
|
close(iunit)
|
||||||
|
call ezfio_set_mo_basis_mo_tot_num(n)
|
||||||
|
|
||||||
|
call ezfio_has_ao_basis_ao_num(has)
|
||||||
|
mo_label = "None"
|
||||||
|
if (has) then
|
||||||
|
call huckel_guess
|
||||||
|
else
|
||||||
|
call ezfio_set_ao_basis_ao_num(n)
|
||||||
|
double precision, allocatable :: X(:,:)
|
||||||
|
allocate (X(n,n))
|
||||||
|
X = 0.d0
|
||||||
|
do i=1,n
|
||||||
|
X(i,i) = 1.d0
|
||||||
|
enddo
|
||||||
|
call ezfio_set_mo_basis_mo_coef(X)
|
||||||
|
call save_mos
|
||||||
|
endif
|
||||||
|
endif
|
||||||
call run
|
call run
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -69,9 +105,10 @@ subroutine run
|
|||||||
13 continue
|
13 continue
|
||||||
close(iunit)
|
close(iunit)
|
||||||
|
|
||||||
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values,0.d0)
|
call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
|
||||||
|
|
||||||
call map_sort(mo_integrals_map)
|
call map_sort(mo_integrals_map)
|
||||||
|
call map_unique(mo_integrals_map)
|
||||||
|
|
||||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
||||||
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
|
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
|
||||||
|
@ -256,7 +256,7 @@ let spec =
|
|||||||
|
|
||||||
|
|
||||||
let command =
|
let command =
|
||||||
Command.basic
|
Command.basic_spec
|
||||||
~summary: "Quantum Package command"
|
~summary: "Quantum Package command"
|
||||||
~readme:(fun () ->
|
~readme:(fun () ->
|
||||||
"
|
"
|
||||||
|
@ -1,27 +0,0 @@
|
|||||||
#!/bin/bash
|
|
||||||
# Convert a old ezfio file (with option.irp.f ezfio_default)
|
|
||||||
# into a new EZFIO.cfg type
|
|
||||||
|
|
||||||
# Hartree Fock
|
|
||||||
# Changin the case, don't know if is needed or not
|
|
||||||
mv $1/Hartree_Fock $1/hartree_fock 2> /dev/null
|
|
||||||
|
|
||||||
mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
|
|
||||||
|
|
||||||
# BiInts
|
|
||||||
mv $1/bi_integrals $1/bielect_integrals 2> /dev/null
|
|
||||||
|
|
||||||
if [ -f $1/bielect_integrals/read_ao_integrals ]; then
|
|
||||||
if [ `cat $1/bielect_integrals/read_ao_integrals` -eq "True" ]
|
|
||||||
then
|
|
||||||
echo "Read" > $1/bielect_integrals/disk_access_ao_integrals
|
|
||||||
|
|
||||||
elif [ `cat bielect_integrals/write_ao_integrals` -eq "True" ]
|
|
||||||
then
|
|
||||||
echo "Write" > $1/bielect_integrals/disk_access_ao_integrals
|
|
||||||
|
|
||||||
else
|
|
||||||
echo "None" > $1/bielect_integrals/disk_access_ao_integrals
|
|
||||||
|
|
||||||
fi
|
|
||||||
fi
|
|
19
scripts/qp_upgrade_ocaml.sh
Executable file
19
scripts/qp_upgrade_ocaml.sh
Executable file
@ -0,0 +1,19 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
OCAML_VERSION="4.06.0"
|
||||||
|
PACKAGES="core.v0.10.0 cryptokit ocamlfind sexplib.v0.10.0 ZMQ ppx_sexp_conv ppx_deriving"
|
||||||
|
|
||||||
|
if [[ -z ${QP_ROOT} ]]
|
||||||
|
then
|
||||||
|
print "The QP_ROOT environment variable is not set."
|
||||||
|
print "Please reload the quantum_package.rc file."
|
||||||
|
exit -1
|
||||||
|
fi
|
||||||
|
|
||||||
|
cd $QP_ROOT/ocaml
|
||||||
|
opam update
|
||||||
|
opam switch ${OCAML_VERSION}
|
||||||
|
eval `opam config env`
|
||||||
|
opam install -y ${PACKAGES} || echo "Upgrade failed. You can try running
|
||||||
|
configure ; $0"
|
||||||
|
|
@ -1 +1 @@
|
|||||||
Determinants
|
Determinants DavidsonDressed
|
||||||
|
@ -65,7 +65,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, &
|
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, &
|
||||||
size(CI_eigenvectors,1),CI_electronic_energy, &
|
size(CI_eigenvectors,1),CI_electronic_energy, &
|
||||||
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,6)
|
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0)
|
||||||
|
|
||||||
else if (diag_algorithm == "Lapack") then
|
else if (diag_algorithm == "Lapack") then
|
||||||
|
|
||||||
|
1
src/DavidsonDressed/NEEDED_CHILDREN_MODULES
Normal file
1
src/DavidsonDressed/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
|
14
src/DavidsonDressed/README.rst
Normal file
14
src/DavidsonDressed/README.rst
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
===============
|
||||||
|
DavidsonDressed
|
||||||
|
===============
|
||||||
|
|
||||||
|
Davidson with single-column dressing
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
@ -1,4 +1,17 @@
|
|||||||
subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,iunit)
|
BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Index of the dressed columns
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
double precision :: tmp
|
||||||
|
integer, external :: idamax
|
||||||
|
do i=1,N_states
|
||||||
|
dressed_column_idx(i) = idamax(size(psi_coef,1), psi_coef(1,i), 1)
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -15,41 +28,45 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
|
|||||||
!
|
!
|
||||||
! N_st : Number of eigenstates
|
! N_st : Number of eigenstates
|
||||||
!
|
!
|
||||||
! iunit : Unit number for the I/O
|
|
||||||
!
|
|
||||||
! Initial guess vectors are not necessarily orthonormal
|
! Initial guess vectors are not necessarily orthonormal
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, iunit
|
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
|
||||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||||
double precision, intent(out) :: energies(N_st_diag), s2_out(N_st_diag)
|
double precision, intent(out) :: energies(N_st_diag), s2_out(N_st_diag)
|
||||||
double precision, allocatable :: H_jj(:)
|
integer, intent(in) :: dressing_state
|
||||||
|
double precision, allocatable :: H_jj(:), S2_jj(:)
|
||||||
|
|
||||||
double precision :: diag_H_mat_elem, diag_S_mat_elem
|
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
||||||
integer :: i
|
integer :: i
|
||||||
ASSERT (N_st > 0)
|
ASSERT (N_st > 0)
|
||||||
ASSERT (sze > 0)
|
ASSERT (sze > 0)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
PROVIDE mo_bielec_integrals_in_map
|
PROVIDE mo_bielec_integrals_in_map
|
||||||
allocate(H_jj(sze) )
|
allocate(H_jj(sze),S2_jj(sze))
|
||||||
|
|
||||||
|
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP SHARED(sze,H_jj, dets_in,Nint) &
|
!$OMP SHARED(sze,H_jj, dets_in,Nint) &
|
||||||
!$OMP PRIVATE(i)
|
!$OMP PRIVATE(i)
|
||||||
!$OMP DO SCHEDULE(static)
|
!$OMP DO SCHEDULE(static)
|
||||||
do i=1,sze
|
do i=2,sze
|
||||||
H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint)
|
H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint)
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
|
if (dressing_state > 0) then
|
||||||
deallocate (H_jj)
|
H_jj(dressed_column_idx(dressing_state)) += dressing_column_h(dressed_column_idx(dressing_state),dressing_state)
|
||||||
|
endif
|
||||||
|
|
||||||
|
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state)
|
||||||
|
deallocate (H_jj,S2_jj)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
|
subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -72,15 +89,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
!
|
!
|
||||||
! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||||
!
|
!
|
||||||
! iunit : Unit for the I/O
|
|
||||||
!
|
|
||||||
! Initial guess vectors are not necessarily orthonormal
|
! Initial guess vectors are not necessarily orthonormal
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
|
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
|
||||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
double precision, intent(in) :: H_jj(sze)
|
double precision, intent(in) :: H_jj(sze)
|
||||||
|
integer, intent(in) :: dressing_state
|
||||||
double precision, intent(inout) :: s2_out(N_st_diag)
|
double precision, intent(inout) :: s2_out(N_st_diag)
|
||||||
integer, intent(in) :: iunit
|
|
||||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||||
double precision, intent(out) :: energies(N_st_diag)
|
double precision, intent(out) :: energies(N_st_diag)
|
||||||
|
|
||||||
@ -88,7 +103,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
integer :: i,j,k,l,m
|
integer :: i,j,k,l,m
|
||||||
logical :: converged
|
logical :: converged
|
||||||
|
|
||||||
double precision :: u_dot_v, u_dot_u
|
double precision, external :: u_dot_v, u_dot_u
|
||||||
|
|
||||||
integer :: k_pairs, kl
|
integer :: k_pairs, kl
|
||||||
|
|
||||||
@ -101,7 +116,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
character*(16384) :: write_buffer
|
character*(16384) :: write_buffer
|
||||||
double precision :: to_print(3,N_st)
|
double precision :: to_print(3,N_st)
|
||||||
double precision :: cpu, wall
|
double precision :: cpu, wall
|
||||||
integer :: shift, shift2, itermax
|
integer :: shift, shift2, itermax, istate
|
||||||
double precision :: r1, r2
|
double precision :: r1, r2
|
||||||
logical :: state_ok(N_st_diag*davidson_sze_max)
|
logical :: state_ok(N_st_diag*davidson_sze_max)
|
||||||
include 'constants.include.F'
|
include 'constants.include.F'
|
||||||
@ -117,35 +132,35 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
|
|
||||||
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse
|
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse
|
||||||
|
|
||||||
call write_time(iunit)
|
call write_time(6)
|
||||||
call wall_time(wall)
|
call wall_time(wall)
|
||||||
call cpu_time(cpu)
|
call cpu_time(cpu)
|
||||||
write(iunit,'(A)') ''
|
write(6,'(A)') ''
|
||||||
write(iunit,'(A)') 'Davidson Diagonalization'
|
write(6,'(A)') 'Davidson Diagonalization'
|
||||||
write(iunit,'(A)') '------------------------'
|
write(6,'(A)') '------------------------'
|
||||||
write(iunit,'(A)') ''
|
write(6,'(A)') ''
|
||||||
call write_int(iunit,N_st,'Number of states')
|
call write_int(6,N_st,'Number of states')
|
||||||
call write_int(iunit,N_st_diag,'Number of states in diagonalization')
|
call write_int(6,N_st_diag,'Number of states in diagonalization')
|
||||||
call write_int(iunit,sze,'Number of determinants')
|
call write_int(6,sze,'Number of determinants')
|
||||||
r1 = 8.d0*(3.d0*dble(sze*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 &
|
r1 = 8.d0*(3.d0*dble(sze*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 &
|
||||||
+ 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze)))/(1024.d0**3)
|
+ 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze)))/(1024.d0**3)
|
||||||
call write_double(iunit, r1, 'Memory(Gb)')
|
call write_double(6, r1, 'Memory(Gb)')
|
||||||
write(iunit,'(A)') ''
|
write(6,'(A)') ''
|
||||||
write_buffer = '====='
|
write_buffer = '====='
|
||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||||
enddo
|
enddo
|
||||||
write(iunit,'(A)') write_buffer(1:6+41*N_states)
|
write(6,'(A)') write_buffer(1:6+41*N_states)
|
||||||
write_buffer = 'Iter'
|
write_buffer = 'Iter'
|
||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
|
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
|
||||||
enddo
|
enddo
|
||||||
write(iunit,'(A)') write_buffer(1:6+41*N_states)
|
write(6,'(A)') write_buffer(1:6+41*N_states)
|
||||||
write_buffer = '====='
|
write_buffer = '====='
|
||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||||
enddo
|
enddo
|
||||||
write(iunit,'(A)') write_buffer(1:6+41*N_states)
|
write(6,'(A)') write_buffer(1:6+41*N_states)
|
||||||
|
|
||||||
|
|
||||||
allocate( &
|
allocate( &
|
||||||
@ -225,6 +240,20 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
call H_S2_u_0_nstates_openmp(W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze)
|
call H_S2_u_0_nstates_openmp(W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
if (dressing_state > 0) then
|
||||||
|
|
||||||
|
do istate=1,N_st_diag
|
||||||
|
l = dressed_column_idx(dressing_state)
|
||||||
|
do i=1,sze
|
||||||
|
W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate)
|
||||||
|
S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate)
|
||||||
|
W(l,shift+istate) += dressing_column_h(i,dressing_state) * U(i,shift+istate)
|
||||||
|
S(l,shift+istate) += dressing_column_s(i,dressing_state) * U(i,shift+istate)
|
||||||
|
enddo
|
||||||
|
W(l,shift+istate) -= dressing_column_h(l,dressing_state) * U(l,shift+istate)
|
||||||
|
S(l,shift+istate) -= dressing_column_s(l,dressing_state) * U(l,shift+istate)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||||
! -------------------------------------------
|
! -------------------------------------------
|
||||||
@ -399,7 +428,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st)
|
write(6,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st)
|
||||||
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
if (residual_norm(k) > 1.e8) then
|
if (residual_norm(k) > 1.e8) then
|
||||||
@ -429,9 +458,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||||
enddo
|
enddo
|
||||||
write(iunit,'(A)') trim(write_buffer)
|
write(6,'(A)') trim(write_buffer)
|
||||||
write(iunit,'(A)') ''
|
write(6,'(A)') ''
|
||||||
call write_time(iunit)
|
call write_time(6)
|
||||||
|
|
||||||
deallocate ( &
|
deallocate ( &
|
||||||
W, residual_norm, &
|
W, residual_norm, &
|
||||||
@ -443,6 +472,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
)
|
)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
210
src/DavidsonDressed/diagonalize_CI.irp.f
Normal file
210
src/DavidsonDressed/diagonalize_CI.irp.f
Normal file
@ -0,0 +1,210 @@
|
|||||||
|
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! N_states lowest eigenvalues of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: j
|
||||||
|
character*(8) :: st
|
||||||
|
call write_time(6)
|
||||||
|
do j=1,min(N_det,N_states_diag)
|
||||||
|
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
||||||
|
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_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
|
||||||
|
BEGIN_DOC
|
||||||
|
! Eigenvectors/values of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
double precision :: ovrlp,u_dot_v
|
||||||
|
integer :: i_good_state
|
||||||
|
integer, allocatable :: index_good_state_array(:)
|
||||||
|
logical, allocatable :: good_state_array(:)
|
||||||
|
double precision, allocatable :: s2_values_tmp(:)
|
||||||
|
integer :: i_other_state
|
||||||
|
double precision, allocatable :: eigenvectors(:,:), eigenvectors_s2(:,:), eigenvalues(:)
|
||||||
|
integer :: i_state
|
||||||
|
double precision :: e_0
|
||||||
|
integer :: i,j,k,mrcc_state
|
||||||
|
double precision, allocatable :: s2_eigvalues(:)
|
||||||
|
double precision, allocatable :: e_array(:)
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
|
||||||
|
PROVIDE threshold_davidson nthreads_davidson
|
||||||
|
! Guess values for the "N_states" states of the CI_eigenvectors_dressed
|
||||||
|
do j=1,min(N_states,N_det)
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do j=min(N_states,N_det)+1,N_states_diag
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,j) = 0.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (diag_algorithm == "Davidson") then
|
||||||
|
|
||||||
|
allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
|
||||||
|
eigenvectors_s2(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
|
||||||
|
eigenvalues(size(CI_electronic_energy_dressed,1)))
|
||||||
|
do j=1,min(N_states,N_det)
|
||||||
|
do i=1,N_det
|
||||||
|
eigenvectors(i,j) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do mrcc_state=1,N_states
|
||||||
|
do j=mrcc_state,min(N_states,N_det)
|
||||||
|
do i=1,N_det
|
||||||
|
eigenvectors(i,j) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
call davidson_diag_HS2(psi_det,eigenvectors, eigenvectors_s2, &
|
||||||
|
size(eigenvectors,1), &
|
||||||
|
eigenvalues,N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,&
|
||||||
|
mrcc_state)
|
||||||
|
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
|
||||||
|
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
|
||||||
|
enddo
|
||||||
|
do k=N_states+1,N_states_diag
|
||||||
|
CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
|
||||||
|
CI_electronic_energy_dressed(k) = eigenvalues(k)
|
||||||
|
enddo
|
||||||
|
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
|
||||||
|
N_states_diag,size(CI_eigenvectors_dressed,1))
|
||||||
|
|
||||||
|
deallocate (eigenvectors,eigenvalues)
|
||||||
|
|
||||||
|
|
||||||
|
else if (diag_algorithm == "Lapack") then
|
||||||
|
|
||||||
|
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
|
||||||
|
allocate (eigenvalues(N_det))
|
||||||
|
call lapack_diag(eigenvalues,eigenvectors, &
|
||||||
|
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
|
||||||
|
CI_electronic_energy_dressed(:) = 0.d0
|
||||||
|
if (s2_eig) then
|
||||||
|
i_state = 0
|
||||||
|
allocate (s2_eigvalues(N_det))
|
||||||
|
allocate(index_good_state_array(N_det),good_state_array(N_det))
|
||||||
|
good_state_array = .False.
|
||||||
|
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int, &
|
||||||
|
N_det,size(eigenvectors,1))
|
||||||
|
do j=1,N_det
|
||||||
|
! Select at least n_states states with S^2 values closed to "expected_s2"
|
||||||
|
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
|
||||||
|
i_state +=1
|
||||||
|
index_good_state_array(i_state) = j
|
||||||
|
good_state_array(j) = .True.
|
||||||
|
endif
|
||||||
|
if(i_state.eq.N_states) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if(i_state .ne.0)then
|
||||||
|
! Fill the first "i_state" states that have a correct S^2 value
|
||||||
|
do j = 1, i_state
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
|
||||||
|
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
|
||||||
|
enddo
|
||||||
|
i_other_state = 0
|
||||||
|
do j = 1, N_det
|
||||||
|
if(good_state_array(j))cycle
|
||||||
|
i_other_state +=1
|
||||||
|
if(i_state+i_other_state.gt.n_states_diag)then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
|
||||||
|
CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
print*,''
|
||||||
|
print*,'!!!!!!!! WARNING !!!!!!!!!'
|
||||||
|
print*,' Within the ',N_det,'determinants selected'
|
||||||
|
print*,' and the ',N_states_diag,'states requested'
|
||||||
|
print*,' We did not find any state with S^2 values close to ',expected_s2
|
||||||
|
print*,' We will then set the first N_states eigenvectors of the H matrix'
|
||||||
|
print*,' as the CI_eigenvectors_dressed'
|
||||||
|
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
|
||||||
|
print*,''
|
||||||
|
do j=1,min(N_states_diag,N_det)
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_dressed(j) = eigenvalues(j)
|
||||||
|
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
deallocate(index_good_state_array,good_state_array)
|
||||||
|
deallocate(s2_eigvalues)
|
||||||
|
else
|
||||||
|
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
|
||||||
|
min(N_det,N_states_diag),size(eigenvectors,1))
|
||||||
|
! Select the "N_states_diag" states of lowest energy
|
||||||
|
do j=1,min(N_det,N_states_diag)
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_dressed(j) = eigenvalues(j)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
deallocate(eigenvectors,eigenvalues)
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_dressed
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
! eigenstates of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_states
|
||||||
|
do i=1,N_det
|
||||||
|
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SOFT_TOUCH psi_coef
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Dressed H with Delta_ij
|
||||||
|
END_DOC
|
||||||
|
integer :: i, j,istate,ii,jj
|
||||||
|
do istate = 1,N_states
|
||||||
|
do j=1,N_det
|
||||||
|
do i=1,N_det
|
||||||
|
h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
i = dressed_column_idx(istate)
|
||||||
|
do j = 1, N_det
|
||||||
|
h_matrix_dressed(i,j,istate) += dressing_column_h(j,istate)
|
||||||
|
h_matrix_dressed(j,i,istate) += dressing_column_h(j,istate)
|
||||||
|
enddo
|
||||||
|
h_matrix_dressed(i,i,istate) -= dressing_column_h(i,istate)
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
1
src/DavidsonUndressed/NEEDED_CHILDREN_MODULES
Normal file
1
src/DavidsonUndressed/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Davidson UndressedMethod
|
14
src/DavidsonUndressed/README.rst
Normal file
14
src/DavidsonUndressed/README.rst
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
=================
|
||||||
|
DavidsonUndressed
|
||||||
|
=================
|
||||||
|
|
||||||
|
Module for main files with undressed Davidson
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
@ -368,13 +368,13 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
logical :: exists
|
logical :: exists
|
||||||
|
|
||||||
state_average_weight = 1.d0
|
state_average_weight(:) = 1.d0
|
||||||
call ezfio_has_determinants_state_average_weight(exists)
|
call ezfio_has_determinants_state_average_weight(exists)
|
||||||
if (exists) then
|
if (exists) then
|
||||||
call ezfio_get_determinants_state_average_weight(state_average_weight)
|
call ezfio_get_determinants_state_average_weight(state_average_weight)
|
||||||
endif
|
endif
|
||||||
state_average_weight = state_average_weight+1.d-31
|
state_average_weight(:) = state_average_weight(:)+1.d-31
|
||||||
state_average_weight = state_average_weight/(sum(state_average_weight))
|
state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -225,34 +225,6 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine update_psi_average_norm_contrib(w)
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Compute psi_average_norm_contrib for different state average weights w(:)
|
|
||||||
END_DOC
|
|
||||||
double precision, intent(in) :: w(N_states)
|
|
||||||
double precision :: w0(N_states), f
|
|
||||||
w0(:) = w(:)/sum(w(:))
|
|
||||||
|
|
||||||
integer :: i,j,k
|
|
||||||
do i=1,N_det
|
|
||||||
psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*w(1)
|
|
||||||
enddo
|
|
||||||
do k=2,N_states
|
|
||||||
do i=1,N_det
|
|
||||||
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
|
|
||||||
psi_coef(i,k)*psi_coef(i,k)*w(k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
|
|
||||||
do i=1,N_det
|
|
||||||
psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH psi_average_norm_contrib
|
|
||||||
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
|
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -260,14 +232,12 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
double precision :: f
|
double precision :: f
|
||||||
f = 1.d0/dble(N_states)
|
|
||||||
do i=1,N_det
|
psi_average_norm_contrib(:) = 0.d0
|
||||||
psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*f
|
do k=1,N_states
|
||||||
enddo
|
|
||||||
do k=2,N_states
|
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
|
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
|
||||||
psi_coef(i,k)*psi_coef(i,k)*f
|
psi_coef(i,k)*psi_coef(i,k)*state_average_weight(k)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
|
f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
|
||||||
|
Loading…
Reference in New Issue
Block a user