PTEROSOR/QuantumPackage
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Merge branch 'QuantumPackage:dev-stable' into dev-stable

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This commit is contained in:
AbdAmmar 2023-05-12 19:48:35 +02:00 committed by GitHub
commit 22228b868f
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GPG Key ID: 4AEE18F83AFDEB23
276 changed files with 47993 additions and 1917 deletions
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1
.github/workflows/compilation.yml vendored
View File

@ -48,6 +48,7 @@ jobs:
./configure -i docopt || :
./configure -i resultsFile || :
./configure -i bats || :
./configure -i trexio-nohdf5 || :
./configure -c ./config/gfortran_debug.cfg
- name: Compilation
run: |

8
.github/workflows/configuration.yml vendored
View File

@ -22,7 +22,7 @@ jobs:
- uses: actions/checkout@v3
- name: Install dependencies
run: |
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config hdf5
- name: zlib
run: |
./configure -i zlib || echo OK
@ -50,6 +50,12 @@ jobs:
- name: bats
run: |
./configure -i bats || echo OK
- name: trexio-nohdf5
run: |
./configure -i trexio-nohdf5 || echo OK
- name: trexio
run: |
./configure -i trexio || echo OK
- name: Final check
run: |
./configure -c config/gfortran_debug.cfg

52
.travis.yml
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@ -1,52 +0,0 @@
#sudo: true
#before_script:
# - sudo apt-get update -q
# - sudo apt-get remove curl
# - sudo apt-get remove zlib1g-dev
# - sudo apt-get install autoconf
# - sudo rm /usr/local/bin/bats
os: linux
dist: bionic
sudo: false
compiler: gfortran
addons:
apt:
packages:
- gfortran
- gcc
- libatlas-base-dev
# - liblapack-dev
# - libblas-dev
- wget
env:
- OPAMROOT=$HOME/.opam
cache:
directories:
- $HOME/.opam/
- $HOME/cache
language: python
python:
- "3.7"
stages:
- configuration
- compilation
- testing
jobs:
include:
- stage: configuration
script: travis/configuration.sh
- stage: compilation
script: travis/compilation.sh
- stage: testing
script: travis/testing.sh

18
RELEASE_NOTES.org
View File

@ -9,15 +9,23 @@
- Configure adapted for ARM
- Added many types of integrals
- Accelerated four-index transformation
*** TODO: take from dev
- [ ] Added GTOs with complex exponent
- Updated version of f77-zmq
- Added transcorrelated SCF
- Added transcorrelated CIPSI
- Added CCSD and CCSD(T)
- Added MO localization
- Changed coupling parameters for ROHF
- General Davidson algorithm
- Accelerated restore_symmetry
- Point charges in the Hamiltonian
- Removed cryptokit dependency in OCaml
- Using now standard convention in RDM
- Added molecular properties
- [ ] Added GTOs with complex exponent
*** TODO: take from dev
- Updated version of f77-zmq
- Started to introduce shells in AOs
- Added ECMD UEG functional
- General Davidson algorithm
* Version 2.2

3
bin/qp_test
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@ -46,7 +46,7 @@ def main(arguments):
append_bats(dirname, filenames)
else:
for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False):
if "IRPF90_temp" not in dirname:
if "IRPF90_temp" not in dirname and "external" not in dirname:
append_bats(dirname, filenames)
l_bats = [y for _, y in sorted(l_bats)]
@ -67,6 +67,7 @@ def main(arguments):
os.system(test+" python3 bats_to_sh.py "+bats_file+
"| bash")
else:
# print(" ".join(["bats", "--verbose-run", "--trace", bats_file]))
subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)

2
config/ifort_2021_xHost.cfg
View File

@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
FC : ifort -fpic -diag-disable 5462
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL

39
configure vendored
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@ -9,6 +9,8 @@ echo "QP_ROOT="$QP_ROOT
unset CC
unset CCXX
TREXIO_VERSION=2.3.2
# Force GCC instead of ICC for dependencies
export CC=gcc
@ -189,7 +191,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
fi
@ -203,6 +205,33 @@ for PACKAGE in ${PACKAGES} ; do
mv ninja "\${QP_ROOT}"/bin/
EOF
elif [[ ${PACKAGE} = trexio-nohdf5 ]] ; then
VERSION=$TREXIO_VERSION
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
tar -zxf trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} --without-hdf5
make -j 8 && make -j 8 check && make -j 8 install
cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
mv ninja "\${QP_ROOT}"/bin/
EOF
elif [[ ${PACKAGE} = trexio ]] ; then
VERSION=$TREXIO_VERSION
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
tar -zxf trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT}
make -j 8 && make -j 8 check && make -j 8 install
cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
EOF
elif [[ ${PACKAGE} = gmp ]] ; then
@ -232,7 +261,7 @@ EOF
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.2.tar.gz
tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.?.tar.gz
cd f77-zmq-*
./configure --prefix=\$QP_ROOT
export ZMQ_H="\$QP_ROOT"/include/zmq.h
@ -338,6 +367,12 @@ if [[ ${ZEROMQ} = $(not_found) ]] ; then
fail
fi
TREXIO=$(find_lib -ltrexio)
if [[ ${TREXIO} = $(not_found) ]] ; then
error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
fail
fi
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
if [[ ${F77ZMQ} = $(not_found) ]] ; then
error "Fortran binding of ZeroMQ (f77zmq) is not installed."

5
data/basis/none Normal file
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@ -0,0 +1,5 @@
$DATA
HYDROGEN
$END

12
etc/qp.rc
View File

@ -110,6 +110,11 @@ function qp()
unset COMMAND
;;
"test")
shift
qp_test $@
;;
*)
which "qp_$1" &> /dev/null
if [[ $? -eq 0 ]] ; then
@ -183,7 +188,7 @@ _qp_Complete()
;;
esac;;
set_file)
COMPREPLY=( $(compgen -W "$(for i in * ; do [[ -f ${i}/ezfio/.version ]] && echo $i ; done)" -- ${cur} ) )
COMPREPLY=( $(compgen -W "$(for i in */ $(find . -name ezfio | sed 's/ezfio$/.version/') ; do [[ -f $i ]] && echo ${i%/.version} ; done)" -- ${cur} ) )
return 0
;;
plugins)
@ -215,10 +220,15 @@ _qp_Complete()
return 0
;;
esac;;
test)
COMPREPLY=( $(compgen -W "-v -a " -- $cur ) )
return 0
;;
*)
COMPREPLY=( $(compgen -W 'plugins set_file \
unset_file man \
create_ezfio \
test \
convert_output_to_ezfio \
-h update' -- $cur ) )

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
Subproject commit e0d0e02e9f5ece138d1520106954a881ab0b8db2

8
ocaml/Input_ao_basis.ml
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@ -247,8 +247,7 @@ end = struct
let read () =
if (Ezfio.has_ao_basis_ao_basis ()) then
begin
try
let result =
{ ao_basis = read_ao_basis ();
ao_num = read_ao_num () ;
@ -267,9 +266,8 @@ end = struct
|> MD5.to_string
|> Ezfio.set_ao_basis_ao_md5 ;
Some result
end
else
None
with
| _ -> (Ezfio.set_ao_basis_ao_md5 "None" ; None)
;;

262
ocaml/qp_create_ezfio.ml
View File

@ -478,6 +478,7 @@ let run ?o b au c d m p cart xyz_file =
let nmax =
Nucl_number.get_max ()
in
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
| [] -> accu
| e::tail ->
@ -520,141 +521,144 @@ let run ?o b au c d m p cart xyz_file =
in
let long_basis = Long_basis.of_basis basis in
let ao_num = List.length long_basis in
Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b;
Ezfio.set_basis_basis b;
let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
and ao_power=
let l = list_map (fun (x,_,_) -> x) long_basis in
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.y)) l)@
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.z)) l)
in
let ao_prim_num_max = List.fold_left (fun s x ->
if x > s then x
else s) 0 ao_prim_num
in
let gtos =
list_map (fun (_,x,_) -> x) long_basis
in
let create_expo_coef ec =
let coefs =
begin match ec with
| `Coefs -> list_map (fun x->
list_map (fun (_,coef) ->
AO_coef.to_float coef) x.Gto.lc) gtos
| `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
end
if ao_num > 0 then
begin
Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b;
Ezfio.set_basis_basis b;
let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
and ao_power=
let l = list_map (fun (x,_,_) -> x) long_basis in
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.y)) l)@
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.z)) l)
in
let rec get_n n accu = function
| [] -> List.rev accu
| h::tail ->
let y =
begin match List.nth_opt h n with
| Some x -> x
| None -> 0.
let ao_prim_num_max = List.fold_left (fun s x ->
if x > s then x
else s) 0 ao_prim_num
in
let gtos =
list_map (fun (_,x,_) -> x) long_basis
in
let create_expo_coef ec =
let coefs =
begin match ec with
| `Coefs -> list_map (fun x->
list_map (fun (_,coef) ->
AO_coef.to_float coef) x.Gto.lc) gtos
| `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc) gtos
end
in
get_n n (y::accu) tail
in
let rec get_n n accu = function
| [] -> List.rev accu
| h::tail ->
let y =
begin match List.nth_opt h n with
| Some x -> x
| None -> 0.
end
in
get_n n (y::accu) tail
in
let rec build accu = function
| n when n=ao_prim_num_max -> accu
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
in
build [] 0
in
let rec build accu = function
| n when n=ao_prim_num_max -> accu
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
in
build [] 0
in
let ao_coef = create_expo_coef `Coefs
and ao_expo = create_expo_coef `Expos
in
let () =
let shell_num = List.length basis in
let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
list_map ( fun (g,_) -> g.Gto.lc ) basis
in
let ang_mom =
list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
let x, _ = List.hd l in
Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
) lc
in
let expo =
list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
|> List.concat
in
let coef =
list_map (fun l ->
list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
) lc
|> List.concat
in
let shell_prim_num =
list_map List.length lc
in
let shell_idx =
let rec make_list n accu = function
| 0 -> accu
| i -> make_list n (n :: accu) (i-1)
let ao_coef = create_expo_coef `Coefs
and ao_expo = create_expo_coef `Expos
in
let rec aux count accu = function
| [] -> List.rev accu
| l::rest ->
let new_l = make_list count accu (List.length l) in
aux (count+1) new_l rest
in
aux 1 [] lc
in
let prim_num = List.length coef in
Ezfio.set_basis_typ "Gaussian";
Ezfio.set_basis_shell_num shell_num;
Ezfio.set_basis_prim_num prim_num ;
Ezfio.set_basis_shell_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |]
~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
) ;
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> [(1,i)]
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
) []
|> List.rev
|> List.map fst
)) ;
Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:coef) ;
Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:expo) ;
let () =
let shell_num = List.length basis in
let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
list_map ( fun (g,_) -> g.Gto.lc ) basis
in
let ang_mom =
list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
let x, _ = List.hd l in
Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
) lc
in
let expo =
list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
|> List.concat
in
let coef =
list_map (fun l ->
list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
) lc
|> List.concat
in
let shell_prim_num =
list_map List.length lc
in
let shell_idx =
let rec make_list n accu = function
| 0 -> accu
| i -> make_list n (n :: accu) (i-1)
in
let rec aux count accu = function
| [] -> List.rev accu
| l::rest ->
let new_l = make_list count accu (List.length l) in
aux (count+1) new_l rest
in
aux 1 [] lc
in
let prim_num = List.length coef in
Ezfio.set_basis_typ "Gaussian";
Ezfio.set_basis_shell_num shell_num;
Ezfio.set_basis_prim_num prim_num ;
Ezfio.set_basis_shell_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |]
~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
) ;
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> [(1,i)]
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
) []
|> List.rev
|> List.map fst
)) ;
Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:coef) ;
Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:expo) ;
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
Ezfio.set_ao_basis_ao_cartesian(cart);
in
match Input.Ao_basis.read () with
| None -> failwith "Error in basis"
| Some x -> Input.Ao_basis.write x
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
Ezfio.set_ao_basis_ao_cartesian(cart);
in
match Input.Ao_basis.read () with
| None -> failwith "Error in basis"
| Some x -> Input.Ao_basis.write x
end
in
let () =
try write_file () with
@ -781,7 +785,7 @@ If a file with the same name as the basis set exists, this file will be read. O
run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
)
with
| Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt
(* | Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt *)
| Command_line.Error txt -> Printf.eprintf "Command line error: %s\n%!" txt

43
scripts/Hn.py Normal file
View File

@ -0,0 +1,43 @@
#!/usr/bin/env python
import sys
from math import *
arg = sys.argv
#f = open('data_dft','r')
n = int(sys.argv[1])
r = float(sys.argv[2])
f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
string=str(n)+"\n"
f.write(string)
string="\n"
f.write(string)
for i in range(n):
x = r * cos(2.* i* pi/n)
y = r * sin(2.* i* pi/n)
z = 0.
string="H "+str(x)+" "+str(y)+" "+str(z)+"\n"
f.write(string)
#lines = f.readlines()
#cipsi_dft= []
#
#dissoc = []
#dissoc.append(float(-76.0179223470363))
#dissoc.append(float(-76.0592367866993))
#dissoc.append(float(-76.0678739715659))
#delta_e = []
#
#for line in lines:
# data = line.split()
# if(len(data)>0):
# dft=float(data[1])
# fci=float(data[2])
# e=fci+dft
# cipsi_dft.append(e)
#
#print(*cipsi_dft,sep=" & ")
#
#for i in 0,1,2:
# delta_e.append(1000.*(dissoc[i] - cipsi_dft[i]))
#
#print(*delta_e,sep=" & ")
#

4
scripts/compilation/qp_create_ninja
View File

@ -25,7 +25,7 @@ except ImportError:
"quantum_package.rc"))
print("\n".join(["", "Error:", "source %s" % f, ""]))
sys.exit(1)
raise
# Compress path
def comp_path(path):
@ -38,7 +38,7 @@ def comp_path(path):
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
LIB = " -lz"
LIB = " -lz -ltrexio"
EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a")
ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl"
ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja")

6
scripts/ezfio_interface/ezfio_generate_provider.py
View File

@ -52,7 +52,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
%(test_null_size)s
call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
! write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
else
print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
@ -117,7 +117,7 @@ END_PROVIDER
output = self.output
name = self.name
l_write = ["",
" call write_time(%(output)s)",
"! call write_time(%(output)s)",
""]
self.write = "\n".join(l_write) % locals()
@ -129,7 +129,7 @@ END_PROVIDER
write = self.write_correspondance[self.type]
l_write = ["",
" call write_time(%(output)s)",
"! call write_time(%(output)s)",
" call %(write)s(%(output)s, %(name)s, &",
" '%(name)s')",
""]

36
scripts/ezfio_interface/qp_edit_template
View File

@ -172,25 +172,23 @@ let run check_only ?ndet ?state ezfio_filename =
(* Reorder basis set *)
begin
let aos =
match Input.Ao_basis.read() with
| Some x -> x
| _ -> assert false
in
let ordering = Input.Ao_basis.ordering aos in
let test = Array.copy ordering in
Array.sort compare test ;
if test <> ordering then
begin
Printf.eprintf "Warning: Basis set is not properly ordered. Redordering.\n";
let new_aos = Input.Ao_basis.reorder aos in
Input.Ao_basis.write new_aos;
match Input.Mo_basis.read() with
| None -> ()
| Some mos ->
let new_mos = Input.Mo_basis.reorder mos ordering in
Input.Mo_basis.write new_mos
end
match Input.Ao_basis.read() with
| Some aos ->
let ordering = Input.Ao_basis.ordering aos in
let test = Array.copy ordering in
Array.sort compare test ;
if test <> ordering then
begin
Printf.eprintf "Warning: Basis set is not properly ordered. Redordering.\n";
let new_aos = Input.Ao_basis.reorder aos in
Input.Ao_basis.write new_aos;
match Input.Mo_basis.read() with
| None -> ()
| Some mos ->
let new_mos = Input.Mo_basis.reorder mos ordering in
Input.Mo_basis.write new_mos
end
| _ -> ()
end;
begin

7
scripts/get_fci_conv.sh Executable file
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@ -0,0 +1,7 @@
file=$1
grep "N_det =" $1 | cut -d "=" -f 2 > N_det_tmp
grep "E =" $file | cut -d "=" -f 2 > E_tmp
grep "E+PT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+PT2_tmp
grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+rPT2_tmp
paste N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp | column -s ' ' -t > $file.conv_fci
rm N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp

2
scripts/get_fci_tc_conv.sh Executable file
View File

@ -0,0 +1,2 @@
file=$1
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc

188
scripts/qp_exc_energy.py Executable file
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@ -0,0 +1,188 @@
#!/usr/bin/env python
# Computes the error on the excitation energy of a CIPSI run.
def student(p,df):
import scipy
from scipy.stats import t
return t.ppf(p, df)
def chi2cdf(x,k):
import scipy
import scipy.stats
return scipy.stats.chi2.cdf(x,k)
def jarque_bera(data):
n = max(len(data), 2)
norm = 1./ sum( [ w for (_,w) in data ] )
mu = sum( [ w* x for (x,w) in data ] ) * norm
sigma2 = sum( [ w*(x-mu)**2 for (x,w) in data ] ) * norm
if sigma2 > 0.:
S = ( sum( [ w*(x-mu)**3 for (x,w) in data ] ) * norm ) / sigma2**(3./2.)
K = ( sum( [ w*(x-mu)**4 for (x,w) in data ] ) * norm ) / sigma2**2
else:
S = 0.
K = 0.
# Value of the Jarque-Bera test
JB = n/6. * (S**2 + 1./4. * (K-3.)**2)
# Probability that the data comes from a Gaussian distribution
p = 1. - chi2cdf(JB,2)
return JB, mu, sqrt(sigma2/(n-1)), p
to_eV = 27.2107362681
import sys, os
import scipy
import scipy.stats
from math import sqrt, gamma, exp
import qp_json
def read_data(ezfio_filename,state):
""" Read energies and PT2 from input file """
data = qp_json.load_last(ezfio_filename)
for method in data.keys():
x = data[method]
lines = x
print(f"State: {state}")
gs = []
es = []
for l in lines:
try:
pt2_0 = l['states'][0]['pt2']
e_0 = l['states'][0]['energy']
pt2_1 = l['states'][state]['pt2']
e_1 = l['states'][state]['energy']
gs.append( (e_0, pt2_0) )
es.append( (e_1, pt2_1) )
except: pass
def f(p_1, p0, p1):
e, pt2 = p0
y0, x0 = p_1
y1, x1 = p1
try:
alpha = (y1-y0)/(x0-x1)
except ZeroDivisionError:
alpha = 1.
return [e, pt2, alpha]
for l in (gs, es):
p_1, p0, p1 = l[0], l[0], l[1]
l[0] = f(p_1, p0, p1)
for i in range(1,len(l)-1):
p_1 = (l[i-1][0], l[i-1][1])
p0 = l[i]
p1 = l[i+1]
l[i] = f(p_1, p0, p1)
i = len(l)-1
p_1 = (l[i-1][0], l[i-1][1])
p0 = l[i]
p1 = l[-1]
l[i] = f(p_1, p0, p1)
return [ x+y for x,y in zip(gs,es) ]
def compute(data):
d = []
for e0, p0, a0, e1, p1, a1 in data:
x = (e1+p1)-(e0+p0)
w = 1./sqrt(p0**2 + p1**2)
bias = (a1-1.)*p1 - (a0-1.)*p0
d.append( (x,w,bias) )
x = []
target = (scipy.stats.norm.cdf(1.)-0.5)*2 # = 0.6827
print("| %2s | %8s | %8s | %8s | %8s | %8s |"%( "N", "DE", "+/-", "bias", "P(G)", "J"))
print("|----+----------+----------+----------+----------+----------|")
xmax = (0.,0.,0.,0.,0.,0,0.)
for i in range(len(data)-1):
jb, mu, sigma, p = jarque_bera( [ (x,w) for (x,w,bias) in d[i:] ] )
bias = sum ( [ w * e for (_,w,e) in d[i:] ] ) / sum ( [ w for (_,w,_) in d[i:] ] )
mu = (mu+0.5*bias) * to_eV
sigma = sigma * to_eV
bias = bias * to_eV
n = len(data[i:])
beta = student(0.5*(1.+target/p) ,n)
err = sigma * beta + 0.5*abs(bias)
print("| %2d | %8.3f | %8.3f | %8.3f | %8.3f | %8.3f |"%( n, mu, err, bias, p, jb))
if n < 3 :
continue
y = (err, p, mu, err, jb,n,bias)
if p > xmax[1]: xmax = y
if p < 0.8:
continue
x.append(y)
x = sorted(x)
print("|----+----------+----------+----------+----------+----------|")
if x != []:
xmax = x[0]
_, p, mu, err, jb, n, bias = xmax
beta = student(0.5*(1.+target/p),n)
print("| %2d | %8.3f | %8.3f | %8.3f | %8.3f | %8.3f |\n"%(n, mu, err, bias, p, jb))
return mu, err, bias, p
ezfio_filename = sys.argv[1]
print(ezfio_filename)
if len(sys.argv) > 2:
state = int(sys.argv[2])
else:
state = 1
data = read_data(ezfio_filename,state)
mu, err, bias, _ = compute(data)
print(" %s: %8.3f +/- %5.3f eV\n"%(ezfio_filename, mu, err))
import numpy as np
A = np.array( [ [ data[-1][1], 1. ],
[ data[-2][1], 1. ] ] )
B = np.array( [ [ data[-1][0] ],
[ data[-2][0] ] ] )
E0 = np.linalg.solve(A,B)[1]
A = np.array( [ [ data[-1][4], 1. ],
[ data[-2][4], 1. ] ] )
B = np.array( [ [ data[-1][3] ],
[ data[-2][3] ] ] )
E1 = np.linalg.solve(A,B)[1]
average_2 = (E1-E0)*to_eV
A = np.array( [ [ data[-1][1], 1. ],
[ data[-2][1], 1. ],
[ data[-3][1], 1. ] ] )
B = np.array( [ [ data[-1][0] ],
[ data[-2][0] ],
[ data[-3][0] ] ] )
E0 = np.linalg.lstsq(A,B,rcond=None)[0][1]
A = np.array( [ [ data[-1][4], 1. ],
[ data[-2][4], 1. ],
[ data[-3][4], 1. ] ] )
B = np.array( [ [ data[-1][3] ],
[ data[-2][3] ],
[ data[-3][3] ] ] )
E1 = np.linalg.lstsq(A,B,rcond=None)[0][1]
average_3 = (E1-E0)*to_eV
exc = ((data[-1][3] + data[-1][4]) - (data[-1][0] + data[-1][1])) * to_eV
error_2 = abs(average_2 - average_3)
error_3 = abs(average_3 - exc)
print(" 2-3 points: %.3f +/- %.3f "% (average_3, error_2))
print(" largest wf: %.3f +/- %.3f "%(average_3, error_3))

37
scripts/qp_extract_cipsi_data.py Executable file
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@ -0,0 +1,37 @@
#!/usr/bin/env python3
import qp_json
import sys
if len(sys.argv) == 1:
print(f"syntax: {sys.argv[0]} EZFIO_FILE")
d = qp_json.load_all(sys.argv[1])
k = [ x for x in d.keys() ]
k.sort()
print("# Energy PT2 PT2_err rPT2 rPT2_err exFCI\n")
for f in k:
try:
j = d[f]["fci"]
except:
continue
print(f"# {f}")
for e in j:
out = f" {e['n_det']:8d}"
nstates = len(e["states"])
for ee in e["states"]:
try:
exc_energy = ee['ex_energy'][0]
except:
exc_energy = 0.
out += f" {ee['energy']:16.8f} {ee['pt2']:e} {ee['pt2_err']:e} {ee['rpt2']:e} {ee['rpt2_err']:e} {exc_energy:16.8f}"
print(out)
print("\n")

33
scripts/script_fci_tc.sh Executable file
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@ -0,0 +1,33 @@
source ~/qp2/quantum_package.rc
alpha=1.8
input=O
basis=cc-pvdz
mult=3
output=${input}_${basis}_al_${alpha}
qp create_ezfio -b ${basis} ${input}.xyz -m $mult
qp run scf
qp set perturbation pt2_max 0.0001
qp set_frozen_core
########## FCI CALCULATION FOR REFERENCE
qp run fci | tee ${EZFIO_FILE}.fci.out
qp run sort_wf
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_fci.wf_sorted
########### TC SCF CALCULATION
qp reset -d
qp set ao_two_e_erf_ints mu_erf 0.87
qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen "[${alpha}]"
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp set tc_keywords write_tc_integ True
qp set tc_keywords read_tc_integ False
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp set tc_keywords write_tc_integ False
qp set tc_keywords read_tc_integ True
############ TC-FCI CALCULATION
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_ortho.out
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${EZFIO_FILE}.fci_tc_bi_ortho.out | cut -d "=" -f 2 > data_al_$alpha
qp run sort_wf
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_tc_fci.wf_sorted

66
scripts/utility/qp_json.py Normal file
View File

@ -0,0 +1,66 @@
#!/usr/bin/env python
import os
import json
def fix_json(s):
"""Properly termitates an incomplete JSON file"""
s = s.replace(' ','')
s = s.replace('\n','')
s = s.replace('\t','')
s = s.replace(",{}",'')
tmp = [ c for c in s if c in "[]{}" ]
tmp = "".join(tmp)
tmp_old = ""
while tmp != tmp_old:
tmp_old = tmp
tmp = tmp.replace("{}","")
tmp = tmp.replace("[]","")
while s[-1] in [ ',', '\n', ' ', '\t' ]:
s = s[:-1]
tmp = [ c for c in tmp ]
tmp.reverse()
for c in tmp:
if c == '[': s += "]"
elif c == '{': s += "}"
return s
def load(filename):
"""Loads a JSON file after calling the fix_json function."""
with open(filename,'r') as f:
data = f.read()
new_data = fix_json(data)
return json.loads(new_data)
def load_all(ezfio_filename):
"""Loads all JSON files of an EZFIO."""
d = {}
prefix = ezfio_filename+'/json/'
for filename in [ x for x in os.listdir(prefix) if x.endswith(".json")]:
d[filename] = load(prefix+filename)
return d
def load_last(ezfio_filename):
"""Loads last JSON file of an EZFIO."""
d = {}
prefix = ezfio_filename+'/json/'
l = [ x for x in os.listdir(prefix) if x.endswith(".json")]
l.sort()
filename = l[-1]
print(filename)
return load(prefix+filename)
def fix(ezfio_filename):
"""Fixes all JSON files in an EZFIO."""
d = load_all(ezfio_filename)
prefix = ezfio_filename+'/json/'
for filename in d.keys():
with open(prefix+filename, 'w') as json_file:
json.dump(d[filename], json_file)

48
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f
View File

@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2)
!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -46,7 +46,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
cycle
endif
@ -58,7 +58,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
@ -81,8 +81,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
! expo_fit, i, j, int_fit_v, n_points_final_grid)
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
@ -145,14 +144,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs)
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs,thrsh_cycle_tc)
!
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
cycle
endif
@ -161,7 +160,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -243,7 +241,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b)
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -260,11 +258,11 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
@ -278,7 +276,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -288,8 +286,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
@ -350,7 +347,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2)
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
@ -369,7 +366,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -392,8 +389,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version
if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle
! if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -470,13 +466,13 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test)
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10) cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc) cycle
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
@ -489,10 +485,10 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.1.d-15) cycle
! if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.thrsh_cycle_tc) cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
tmp += coef_fit * int_fit
@ -507,7 +503,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -517,7 +513,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle
! if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.thrsh_cycle_tc)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
@ -527,9 +523,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 20.d0) cycle
! if(expo_coef_1s .gt. 20.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-08) cycle
! if(dabs(coef_tmp) .lt. 1d-08) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)

46
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f
View File

@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b, &
!$OMP v_ij_erf_rk_cst_mu_j1b_test, mu_erf, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
@ -49,7 +49,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -110,7 +110,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,thrsh_cycle_tc)
! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
!$OMP DO
do ipoint = 1, n_points_final_grid
@ -120,7 +120,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp_x = 0.d0
tmp_y = 0.d0
@ -130,19 +130,11 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! if(ao_prod_center(1,j,i).ne.10000.d0)then
! ! approximate 1 - erf(mu r12) by a gaussian * 10
! !DIR$ FORCEINLINE
! call gaussian_product(expo_erfc_mu_gauss,r, &
! ao_prod_sigma(j,i),ao_prod_center(1,j,i), &
! factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef * factor_ij_1s*int_j1b*10.d0 * dsqpi_3_2 * beta_ij**(-1.5d0)).lt.1.d-10)cycle
! endif
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
@ -216,7 +208,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -225,7 +217,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
@ -234,11 +226,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
if(ao_overlap_abs_grid(j,i).lt.1.d-15) cycle
! if(ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc) cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
@ -251,7 +243,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -259,9 +251,9 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
! if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
! if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
@ -325,7 +317,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -334,7 +326,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
@ -343,7 +335,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
expo_fit = expo_good_j_mu_1gauss
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += int_fit
@ -356,7 +348,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -364,9 +356,9 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
expo_fit = expo_good_j_mu_1gauss
coef_fit = 1.d0
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
! enddo

42
src/ao_many_one_e_ints/listj1b_sorted.irp.f
View File

@ -3,15 +3,16 @@
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b2_size = 0
print*,'List_all_comb_b2_size = ',List_all_comb_b2_size
! pause
do i = 1, ao_num
do j = i, ao_num
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-15)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
beta = List_all_comb_b2_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
@ -24,7 +25,7 @@
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
List_comb_thr_b2_size(j,i) += 1
endif
enddo
@ -40,6 +41,7 @@
list(i) = maxval(List_comb_thr_b2_size(:,i))
enddo
max_List_comb_thr_b2_size = maxval(list)
print*,'max_List_comb_thr_b2_size = ',max_List_comb_thr_b2_size
END_PROVIDER
@ -49,16 +51,15 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b2_j1b = 10000000.d0
do i = 1, ao_num
do j = i, ao_num
icount = 0
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-12)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
beta = List_all_comb_b2_expo (i_1s)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
int_j1b = 0.d0
@ -70,7 +71,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
icount += 1
List_comb_thr_b2_coef(icount,j,i) = coef
List_comb_thr_b2_expo(icount,j,i) = beta
@ -98,17 +99,17 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b3_size = 0
print*,'List_all_comb_b3_size = ',List_all_comb_b3_size
do i = 1, ao_num
do j = 1, ao_num
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
beta = List_all_comb_b3_expo (i_1s)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
@ -118,7 +119,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
List_comb_thr_b3_size(j,i) += 1
endif
enddo
@ -144,9 +145,8 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b3_j1b = 10000000.d0
do i = 1, ao_num
do j = 1, ao_num
@ -156,7 +156,7 @@ END_PROVIDER
beta = List_all_comb_b3_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
@ -166,7 +166,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
icount += 1
List_comb_thr_b3_coef(icount,j,i) = coef
List_comb_thr_b3_expo(icount,j,i) = beta
@ -177,15 +177,5 @@ END_PROVIDER
enddo
enddo
! do i = 1, ao_num
! do j = 1, i-1
! do icount = 1, List_comb_thr_b3_size(j,i)
! List_comb_thr_b3_coef(icount,j,i) = List_comb_thr_b3_coef(icount,i,j)
! List_comb_thr_b3_expo(icount,j,i) = List_comb_thr_b3_expo(icount,i,j)
! List_comb_thr_b3_cent(1:3,icount,j,i) = List_comb_thr_b3_cent(1:3,icount,i,j)
! enddo
! enddo
! enddo
END_PROVIDER

5
src/ao_two_e_ints/EZFIO.cfg
View File

@ -11,3 +11,8 @@ interface: ezfio,provider,ocaml
default: False
ezfio_name: direct
[do_ao_cholesky]
type: logical
doc: Perform Cholesky decomposition of AO integrals
interface: ezfio,provider,ocaml
default: False

100
src/ao_two_e_ints/cholesky.irp.f Normal file
View File

@ -0,0 +1,100 @@
BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
implicit none
BEGIN_DOC
! Number of Cholesky vectors in AO basis
END_DOC
integer :: i,j,k,l
double precision :: xnorm0, x, integral
double precision, external :: ao_two_e_integral
cholesky_ao_num_guess = 0
xnorm0 = 0.d0
x = 0.d0
do j=1,ao_num
do i=1,ao_num
integral = ao_two_e_integral(i,i,j,j)
if (integral > ao_integrals_threshold) then
cholesky_ao_num_guess += 1
else
x += integral
endif
enddo
enddo
print *, 'Cholesky decomposition of AO integrals'
print *, '--------------------------------------'
print *, ''
print *, 'Estimated Error: ', x
print *, 'Guess size: ', cholesky_ao_num_guess, '(', 100.d0*dble(cholesky_ao_num_guess)/dble(ao_num*ao_num), ' %)'
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, cholesky_ao_num_guess) ]
use mmap_module
implicit none
BEGIN_DOC
! Cholesky vectors in AO basis: (ik|a):
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
END_DOC
type(c_ptr) :: ptr
integer :: fd, i,j,k,l, rank
double precision, pointer :: ao_integrals(:,:,:,:)
double precision, external :: ao_two_e_integral
! Store AO integrals in a memory mapped file
call mmap(trim(ezfio_work_dir)//'ao_integrals', &
(/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), &
8, fd, .False., ptr)
call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/))
double precision :: integral
logical, external :: ao_two_e_integral_zero
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l, integral) SCHEDULE(dynamic)
do l=1,ao_num
do j=1,l
do k=1,ao_num
do i=1,k
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_integrals_threshold, ao_num*ao_num, cholesky_ao)
print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
! Remove mmap
double precision, external :: getUnitAndOpen
call munmap( &
(/ int(ao_num,8), int(ao_num,8), int(ao_num,8), int(ao_num,8) /), &
8, fd, ptr)
open(unit=99,file=trim(ezfio_work_dir)//'ao_integrals')
close(99, status='delete')
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Transposed of the Cholesky vectors in AO basis set
END_DOC
integer :: i,j,k
do j=1,ao_num
do i=1,ao_num
do k=1,ao_num
cholesky_ao_transp(k,i,j) = cholesky_ao(i,j,k)
enddo
enddo
enddo
END_PROVIDER

2
src/ao_two_e_ints/map_integrals.irp.f
View File

@ -486,7 +486,7 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
out_val(1:sze) = 0.d0
return
endif

12
src/bi_ort_ints/three_body_ijmk.irp.f
View File

@ -27,7 +27,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -74,7 +74,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -121,7 +121,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -168,7 +168,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -214,7 +214,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -261,7 +261,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num

12
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -26,7 +26,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -75,7 +75,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -124,7 +124,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -173,7 +173,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -222,7 +222,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -271,7 +271,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num

1
src/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -57,6 +57,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE ao_tc_sym_two_e_pot_in_map
!!! TODO :: OPENMP
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num

225
src/ccsd/80.ccsd_spin.bats Normal file
View File

@ -0,0 +1,225 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh1=1e-6
thresh2=1e-6
test_exe scf || skip
qp set_file $1
qp edit --check
#qp run scf
qp set_frozen_core
qp set utils_cc cc_par_t true
qp set utils_cc cc_thresh_conv 1e-12
file="$(echo $1 | sed 's/.ezfio//g')"
qp run ccsd_spin_orb | tee $file.ccsd.out
energy1="$(grep 'E(CCSD)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
energy2="$(grep 'E(T)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
#rm $file.ccsd.out
eq $energy1 $2 $thresh1
eq $energy2 $3 $thresh2
}
@test "b2_stretched" {
run b2_stretched.ezfio -49.136487344382 -0.003497589175
}
@test "be" {
run be.ezfio -14.623559003577 -0.000230982022
}
@test "c2h2" {
run c2h2.ezfio -12.394008897618 -0.010790491561
}
@test "ch4" {
run ch4.ezfio -40.390721785799 -0.004476100282
}
@test "clf" {
run clf.ezfio -559.186562904081 -0.006577143392
}
@test "clo" {
run clo.ezfio -534.564874409332 -0.007584571424
}
@test "co2" {
run co2.ezfio -188.129602527766 -0.018040668885
}
@test "dhno" {
run dhno.ezfio -130.816650109473 -0.012197331453
}
@test "f2" {
run f2.ezfio -199.287826338097 -0.017592872692
}
@test "f" {
run f.ezfio -99.616644511121 -0.003624525307
}
@test "h2o2" {
run h2o2.ezfio -151.182552729963 -0.009511682086
}
@test "h2o" {
run h2o.ezfio -76.237710276526 -0.003001800577
}
@test "h2s" {
run h2s.ezfio -398.861214015390 -0.003300559757
}
@test "h3coh" {
run h3coh.ezfio -115.221296424969 -0.003566171432
}
@test "hbo" {
run hbo.ezfio -100.213539770415 -0.006851489212
}
@test "hcn" {
run hcn.ezfio -93.190247992657 -0.013418135043
}
@test "hco" {
run hco.ezfio -113.405413962350 -0.007973455337
}
@test "lif" {
run lif.ezfio -107.270402903250 -0.007742969005
}
@test "n2" {
run n2.ezfio -109.355358930472 -0.018477744342
}
@test "n2h4" {
run n2h4.ezfio -111.556885923139 -0.009048077008
}
@test "nh3" {
run nh3.ezfio -56.465503060954 -0.007638273755
}
@test "oh" {
run oh.ezfio -75.614606132774 -0.004126661739
}
@test "sih2_3b1" {
run sih2_3b1.ezfio -290.016780973072 -0.000497825874
}
@test "sih3" {
run sih3.ezfio -5.575343504534 -0.002094123268
}
@test "so" {
run so.ezfio -26.035945178665 -0.010594351274
}
#@test "b2_stretched" {
#run b2_stretched.ezfio -49.136487344382 -49.139984933557
#}
#
#@test "be" {
#run be.ezfio -14.623559003577 -14.623789985599
#}
#
#@test "c2h2" {
#run c2h2.ezfio -12.394008897618 -12.404799389179
#}
#
#@test "ch4" {
#run ch4.ezfio -40.390721784961 -40.395197884406
#}
#
#@test "clf" {
#run clf.ezfio -559.186562906072 -559.193140046904
#}
#
#@test "clo" {
#run clo.ezfio -534.564874409333 -534.572458980757
#}
#
#@test "co2" {
#run co2.ezfio -188.129602511724 -188.147643198675
#}
#
#@test "dhno" {
#run dhno.ezfio -130.816650109473 -130.828847440925
#}
#
#@test "f2" {
#run f2.ezfio -199.287826338097 -199.305419210789
#}
#
#@test "f" {
#run f.ezfio -99.616644511120 -99.620269036428
#}
#
#@test "h2o2" {
#run h2o2.ezfio -151.182552729963 -151.192064412049
#}
#
#@test "h2o" {
#run h2o.ezfio -76.237710276526 -76.240712077103
#}
#
#@test "h2s" {
#run h2s.ezfio -398.861214015416 -398.864514575146
#}
#
#@test "h3coh" {
#run h3coh.ezfio -115.221296424969 -115.224862596401
#}
#
#@test "hbo" {
#run hbo.ezfio -100.213539770415 -100.220391259627
#}
#
#@test "hcn" {
#run hcn.ezfio -93.190247983000 -93.203666131216
#}
#
#@test "hco" {
#run hco.ezfio -113.405413962350 -113.413387417687
#}
#
#@test "lif" {
#run lif.ezfio -107.270402903211 -107.278145872216
#}
#
#@test "n2" {
#run n2.ezfio -109.355358930472 -109.373836674814
#}
#
#@test "n2h4" {
#run n2h4.ezfio -111.556885922642 -111.565934000556
#}
#
#@test "nh3" {
#run nh3.ezfio -56.465503060954 -56.473141334709
#}
#
#@test "oh" {
#run oh.ezfio -75.614606131897 -75.618732794235
#}
#
#@test "sih2_3b1" {
#run sih2_3b1.ezfio -290.016780973071 -290.017278798946
#}
#
#@test "sih3" {
#run sih3.ezfio -5.575343504534 -5.577437627802
#}
#
#@test "so" {
#run so.ezfio -26.035945181998 -26.046539528491
#}

225
src/ccsd/81.ccsd_space.bats Normal file
View File

@ -0,0 +1,225 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh1=1e-6
thresh2=1e-6
test_exe scf || skip
qp set_file $1
qp edit --check
#qp run scf
qp set_frozen_core
qp set utils_cc cc_par_t true
qp set utils_cc cc_thresh_conv 1e-12
file="$(echo $1 | sed 's/.ezfio//g')"
qp run ccsd_space_orb | tee $file.ccsd.out
energy1="$(grep 'E(CCSD)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
energy2="$(grep 'E(T)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
#rm $file.ccsd.out
eq $energy1 $2 $thresh1
eq $energy2 $3 $thresh2
}
@test "b2_stretched" {
run b2_stretched.ezfio -49.136487344382 -0.003497589175
}
@test "be" {
run be.ezfio -14.623559003577 -0.000230982022
}
@test "c2h2" {
run c2h2.ezfio -12.394008897618 -0.010790491561
}
@test "ch4" {
run ch4.ezfio -40.390721785799 -0.004476100282
}
@test "clf" {
run clf.ezfio -559.186562904081 -0.006577143392
}
#@test "clo" {
#run clo.ezfio -534.564874409332 -0.007584571424
#}
@test "co2" {
run co2.ezfio -188.129602527766 -0.018040668885
}
#@test "dhno" {
#run dhno.ezfio -130.816650109473 -0.012197331453
#}
@test "f2" {
run f2.ezfio -199.287826338097 -0.017592872692
}
#@test "f" {
#run f.ezfio -99.616644511121 -0.003624525307
#}
@test "h2o2" {
run h2o2.ezfio -151.182552729963 -0.009511682086
}
@test "h2o" {
run h2o.ezfio -76.237710276526 -0.003001800577
}
@test "h2s" {
run h2s.ezfio -398.861214015390 -0.003300559757
}
@test "h3coh" {
run h3coh.ezfio -115.221296424969 -0.003566171432
}
@test "hbo" {
run hbo.ezfio -100.213539770415 -0.006851489212
}
@test "hcn" {
run hcn.ezfio -93.190247992657 -0.013418135043
}
#@test "hco" {
#run hco.ezfio -113.405413962350 -0.007973455337
#}
@test "lif" {
run lif.ezfio -107.270402903250 -0.007742969005
}
@test "n2" {
run n2.ezfio -109.355358930472 -0.018477744342
}
@test "n2h4" {
run n2h4.ezfio -111.556885923139 -0.009048077008
}
@test "nh3" {
run nh3.ezfio -56.465503060954 -0.007638273755
}
#@test "oh" {
#run oh.ezfio -75.614606132774 -0.004126661739
#}
#@test "sih2_3b1" {
#run sih2_3b1.ezfio -290.016780973072 -0.000497825874
#}
#@test "sih3" {
#run sih3.ezfio -5.575343504534 -0.002094123268
#}
#@test "so" {
#run so.ezfio -26.035945178665 -0.010594351274
#}
#@test "b2_stretched" {
#run b2_stretched.ezfio -49.136487344382 -49.139984933557
#}
#
#@test "be" {
#run be.ezfio -14.623559003577 -14.623789985599
#}
#
#@test "c2h2" {
#run c2h2.ezfio -12.394008897618 -12.404799389179
#}
#
#@test "ch4" {
#run ch4.ezfio -40.390721784961 -40.395197884406
#}
#
#@test "clf" {
#run clf.ezfio -559.186562906072 -559.193140046904
#}
#
##@test "clo" {
##run clo.ezfio -534.564874409333 -534.572458980757
##}
#
#@test "co2" {
#run co2.ezfio -188.129602511724 -188.147643198675
#}
#
##@test "dhno" {
##run dhno.ezfio -130.816650109473 -130.828847440925
##}
#
#@test "f2" {
#run f2.ezfio -199.287826338097 -199.305419210789
#}
#
##@test "f" {
##run f.ezfio -99.616644511120 -99.620269036428
##}
#
#@test "h2o2" {
#run h2o2.ezfio -151.182552729963 -151.192064412049
#}
#
#@test "h2o" {
#run h2o.ezfio -76.237710276526 -76.240712077103
#}
#
#@test "h2s" {
#run h2s.ezfio -398.861214015416 -398.864514575146
#}
#
#@test "h3coh" {
#run h3coh.ezfio -115.221296424969 -115.224862596401
#}
#
#@test "hbo" {
#run hbo.ezfio -100.213539770415 -100.220391259627
#}
#
#@test "hcn" {
#run hcn.ezfio -93.190247983000 -93.203666131216
#}
#
##@test "hco" {
##run hco.ezfio -113.405413962350 -113.413387417687
##}
#
#@test "lif" {
#run lif.ezfio -107.270402903211 -107.278145872216
#}
#
#@test "n2" {
#run n2.ezfio -109.355358930472 -109.373836674814
#}
#
#@test "n2h4" {
#run n2h4.ezfio -111.556885922642 -111.565934000556
#}
#
#@test "nh3" {
#run nh3.ezfio -56.465503060954 -56.473141334709
#}
#
##@test "oh" {
##run oh.ezfio -75.614606131897 -75.618732794235
##}
#
##@test "sih2_3b1" {
##run sih2_3b1.ezfio -290.016780973071 -290.017278798946
##}
#
##@test "sih3" {
##run sih3.ezfio -5.575343504534 -5.577437627802
##}
#
##@test "so" {
##run so.ezfio -26.035945181998 -26.046539528491
##}

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hartree_fock
utils_cc

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# CCSD in spin orbitals and spatial orbitals
CCSD and CCSD(T) in spin orbitals for open and closed shell systems.
CCSD and CCSD(T) in spatial orbitals for closed shell systems.
## Calculations
The program will automatically choose the version in spin or spatial orbitals
To run the general program:
```
qp run ccsd
```
Nevertheless, you can enforce the run in spin orbitals with
```
qp run ccsd_spin_orb
```
## Settings
The settings can be changed with:
```
qp set utils_cc cc_#param #val
```
For more informations on the settings, look at the module utils_cc and its documentation.
## Org files
The org files are stored in the directory org in order to avoid overwriting on user changes.
The org files can be modified, to export the change to the source code, run
```
./TANGLE_org_mode.sh and
mv *.irp.f ../.
```

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program ccsd
implicit none
BEGIN_DOC
! CCSD program
END_DOC
read_wf = .True.
touch read_wf
if (.not. cc_ref_is_open_shell) then
call run_ccsd_space_orb
else
call run_ccsd_spin_orb
endif
end

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! Code
program ccsd
implicit none
read_wf = .True.
touch read_wf
call run_ccsd_space_orb
end

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! Prog
program ccsd
implicit none
BEGIN_DOC
! CCSD in spin orbitals
END_DOC
read_wf = .True.
touch read_wf
call run_ccsd_spin_orb
end

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! Dumb way
subroutine ccsd_par_t_space(nO,nV,t1,t2,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
integer :: i,j,k,a,b,c
allocate(W(nO,nO,nO,nV,nV,nV))
allocate(V(nO,nO,nO,nV,nV,nV))
call form_w(nO,nV,t2,W)
call form_v(nO,nV,t1,W,V)
energy = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
energy = energy / 3d0
deallocate(V,W)
end
subroutine form_w(nO,nV,t2,W)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: W(nO, nO, nO, nV, nV, nV)
integer :: i,j,k,l,a,b,c,d
W = 0d0
do c = 1, nV
print*,'W:',c,'/',nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
do d = 1, nV
W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
! chem (bd|ai)
! phys <ba|di>
+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
enddo
do l = 1, nO
W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
! chem (ck|jl)
! phys <cj|kl>
- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
enddo
enddo
enddo
enddo
enddo
enddo
enddo
end
subroutine form_v(nO,nV,t1,w,v)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: W(nO, nO, nO, nV, nV, nV)
double precision, intent(out) :: V(nO, nO, nO, nV, nV, nV)
integer :: i,j,k,a,b,c
V = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
enddo
enddo
enddo
enddo
enddo
enddo
end
! Main
subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
double precision, allocatable :: W_ijk(:,:,:), V_ijk(:,:,:)
double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb, delta, delta_ijk
!allocate(W(nV,nV,nV,nO,nO,nO))
!allocate(V(nV,nV,nV,nO,nO,nO))
allocate(W_ijk(nV,nV,nV), V_ijk(nV,nV,nV))
allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
! Temporary arrays
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
!$OMP DO collapse(3)
do i = 1, nO
do a = 1, nV
do b = 1, nV
do d = 1, nV
X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do d = 1, nV
T_vvoo(d,c,k,j) = t2(k,j,c,d)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do c = 1, nV
do l = 1, nO
X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do i = 1, nO
do b = 1, nV
do a = 1, nV
do l = 1, nO
T_ovvo(l,a,b,i) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vvoo(b,c,j,k) * t1(i,a) &
!X_vvoo(b,c,k,j) * T1_vo(a,i) &
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do b = 1, nV
X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(1)
do i = 1, nO
do a = 1, nV
T_vo(a,i) = t1(i,a)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(ta)
energy = 0d0
do i = 1, nO
do j = 1, nO
do k = 1, nO
delta_ijk = f_o(i) + f_o(j) + f_o(k)
call form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_ijk)
call form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,W_ijk,V_ijk)
!$OMP PARALLEL &
!$OMP SHARED(energy,nV,i,j,k,W_ijk,V_ijk,f_o,f_v,delta_ijk) &
!$OMP PRIVATE(a,b,c,e,delta) &
!$OMP DEFAULT(NONE)
e = 0d0
!$OMP DO
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta = 1d0 / (delta_ijk - f_v(a) - f_v(b) - f_v(c))
!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
e = e + (4d0 * W_ijk(a,b,c) + W_ijk(b,c,a) + W_ijk(c,a,b)) &
* (V_ijk(a,b,c) - V_ijk(c,b,a)) * delta
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
!$OMP END PARALLEL
enddo
enddo
call wall_time(tb)
write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
enddo
energy = energy / 3d0
deallocate(W_ijk,V_ijk,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
!deallocate(V,W)
end
! W_ijk
subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
implicit none
integer, intent(in) :: nO,nV,i,j,k
!double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
double precision, intent(out) :: W(nV,nV,nV)!,nO,nO,nO)
integer :: l,a,b,c,d
double precision, allocatable, dimension(:,:,:) :: X, Y, Z
!W = 0d0
!do i = 1, nO
! do j = 1, nO
! do k = 1, nO
allocate(X(nV,nV,nV))
allocate(Y(nV,nV,nV))
allocate(Z(nV,nV,nV))
!$OMP PARALLEL DO
do b = 1, nV
do a = 1, nV
do d = 1, nV
Z(d,a,b) = X_vvvo(d,b,a,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
Z, nV, T_vvoo(1,1,k,j), nV, 0.d0, W, nV*nV)
!$OMP PARALLEL DO
do c = 1, nV
do a = 1, nV
do d = 1, nV
Z(d,a,c) = X_vvvo(d,c,a,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
Z, nV, T_vvoo(1,1,j,k), nV, 0.d0, Y, nV*nV)
call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
X_vvvo(1,1,1,k), nV, T_vvoo(1,1,j,i), nV, 1.d0, Y, nV*nV)
call dgemm('T','N',nV,nV*nV,nV, 1.d0, &
T_vvoo(1,1,i,j), nV, X_vvvo(1,1,1,k), nV, 1.d0, W, nV)
call dgemm('T','N',nV,nV*nV,nV, 1.d0, &
T_vvoo(1,1,i,k), nV, X_vvvo(1,1,1,j), nV, 1.d0, Y, nV)
call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
X_vvvo(1,1,1,j), nV, T_vvoo(1,1,k,i), nV, 1.d0, W, nV*nV)
deallocate(Z)
allocate(Z(nO,nV,nV))
call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
T_ovvo(1,1,1,i), nO, X_ovoo(1,1,j,k), nO, 1.d0, W, nV*nV)
call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
T_ovvo(1,1,1,i), nO, X_ovoo(1,1,k,j), nO, 1.d0, Y, nV*nV)
!$OMP PARALLEL DO
do c = 1, nV
do a = 1, nV
do l = 1, nO
Z(l,a,c) = T_ovvo(l,c,a,k)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
Z, nO, X_ovoo(1,1,i,j), nO, 1.d0, Y, nV*nV)
call dgemm('T','N',nV,nV*nV,nO, -1.d0, &
X_ovoo(1,1,j,i), nO, T_ovvo(1,1,1,k), nO, 1.d0, Y, nV)
call dgemm('T','N',nV,nV*nV,nO, -1.d0, &
X_ovoo(1,1,k,i), nO, T_ovvo(1,1,1,j), nO, 1.d0, W, nV)
!$OMP PARALLEL DO
do b = 1, nV
do a = 1, nV
do l = 1, nO
Z(l,a,b) = T_ovvo(l,b,a,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
Z, nO, X_ovoo(1,1,i,k), nO, 1.d0, W, nV*nV)
!$OMP PARALLEL DO
do c = 1, nV
do b = 1, nV
do a = 1, nV
W(a,b,c) = W(a,b,c) + Y(a,c,b)
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(X,Y,Z)
! !$OMP PARALLEL &
! !$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
! !$OMP PRIVATE(a,b,c,d,l) &
! !$OMP DEFAULT(NONE)
!
! !$OMP DO collapse(2)
! do c = 1, nV
! do b = 1, nV
! do a = 1, nV
! W(a,b,c) = 0.d0
!
! do d = 1, nV
! !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
! W(a,b,c) = W(a,b,c) &
! ! chem (bd|ai)
! ! phys <ba|di>
! !+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
! !+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
! !+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
! !+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
! !+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
! !+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
! + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
! + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
! + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
! + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
! + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
! + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
! enddo
!
! enddo
! enddo
! enddo
! !$OMP END DO nowait
!
! !$OMP DO collapse(2)
! do c = 1, nV
! do b = 1, nV
! do a = 1, nV
!
! do l = 1, nO
! !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
! W(a,b,c) = W(a,b,c) &
! ! chem (ck|jl)
! ! phys <cj|kl>
! !- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
! !- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
! !- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
! !- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
! !- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
! !- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
! - T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
! - T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
! - T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
! - T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
! - T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
! - T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
! enddo
!
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
! enddo
! enddo
!enddo
end
! V_ijk
subroutine form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,w,v)
implicit none
integer, intent(in) :: nO,nV,i,j,k
!double precision, intent(in) :: t1(nO,nV)
double precision, intent(in) :: T_vo(nV,nO)
double precision, intent(in) :: X_vvoo(nV,nV,nO,nO)
double precision, intent(in) :: W(nV,nV,nV)!,nO,nO,nO)
double precision, intent(out) :: V(nV,nV,nV)!,nO,nO,nO)
integer :: a,b,c
!V = 0d0
!do i = 1, nO
! do j = 1, nO
! do k = 1, nO
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,i,j,k,T_vo,X_vvoo,W,V) &
!$OMP PRIVATE(a,b,c) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(2)
do c = 1, nV
do b = 1, nV
do a = 1, nV
!V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
V(a,b,c) = W(a,b,c) &
!+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
!+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
!+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
+ X_vvoo(b,c,k,j) * T_vo(a,i) &
+ X_vvoo(a,c,k,i) * T_vo(b,j) &
+ X_vvoo(a,b,j,i) * T_vo(c,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! enddo
! enddo
!enddo
end

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! Main
subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:)
double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb, delta, delta_abc
!allocate(W(nV,nV,nV,nO,nO,nO))
!allocate(V(nV,nV,nV,nO,nO,nO))
allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO))
allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO))
allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
! Temporary arrays
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
!$OMP DO collapse(3)
do i = 1, nO
do a = 1, nV
do b = 1, nV
do d = 1, nV
X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do d = 1, nV
T_vvoo(d,c,k,j) = t2(k,j,c,d)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do c = 1, nV
do l = 1, nO
X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do i = 1, nO
do b = 1, nV
do a = 1, nV
do l = 1, nO
T_ovvo(l,a,b,i) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vvoo(b,c,j,k) * t1(i,a) &
!X_vvoo(b,c,k,j) * T1_vo(a,i) &
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do b = 1, nV
X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(1)
do i = 1, nO
do a = 1, nV
T_vo(a,i) = t1(i,a)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(ta)
energy = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
call form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
call form_w_abc(nO,nV,b,c,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_bca)
call form_w_abc(nO,nV,c,a,b,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cab)
call form_w_abc(nO,nV,c,b,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cba)
call form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W_abc,V_abc)
call form_v_abc(nO,nV,c,b,a,T_vo,X_vvoo,W_cba,V_cba)
!$OMP PARALLEL &
!$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)&
!$OMP PRIVATE(i,j,k,e,delta) &
!$OMP DEFAULT(NONE)
e = 0d0
!$OMP DO
do i = 1, nO
do j = 1, nO
do k = 1, nO
delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
* (V_abc(i,j,k) - V_cba(i,j,k)) * delta
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
!$OMP END PARALLEL
enddo
enddo
call wall_time(tb)
write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
enddo
energy = energy / 3d0
deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
!deallocate(V,W)
end
subroutine form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
implicit none
integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
double precision, intent(out) :: W_abc(nO,nO,nO)
integer :: l,i,j,k,d
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) &
!$OMP PRIVATE(i,j,k,d,l) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do i = 1, nO
W_abc(i,j,k) = 0.d0
do d = 1, nV
W_abc(i,j,k) = W_abc(i,j,k) &
+ X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+ X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) &
+ X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) &
+ X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) &
+ X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) &
+ X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i)
enddo
do l = 1, nO
W_abc(i,j,k) = W_abc(i,j,k) &
- T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
- T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
- T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
- T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
- T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
- T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! V_abc
subroutine form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W,V)
implicit none
integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t1(nO,nV)
double precision, intent(in) :: T_vo(nV,nO)
double precision, intent(in) :: X_vvoo(nV,nV,nO,nO)
double precision, intent(in) :: W(nO,nO,nO)
double precision, intent(out) :: V(nO,nO,nO)
integer :: i,j,k
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_vo,X_vvoo,W,V) &
!$OMP PRIVATE(i,j,k) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(2)
do k = 1, nO
do j = 1, nO
do i = 1, nO
!V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
V(i,j,k) = W(i,j,k) &
+ X_vvoo(b,c,k,j) * T_vo(a,i) &
+ X_vvoo(a,c,k,i) * T_vo(b,j) &
+ X_vvoo(a,b,j,i) * T_vo(c,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end

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! v1
subroutine ccsd_par_t_spin(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,v_vvvo,energy)
implicit none
integer, intent(in) :: nO, nV
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV)
double precision, intent(in) :: f_o(nO), f_v(nV), f_ov(nO,nV)
double precision, intent(in) :: v_ooov(nO,nO,nO,nV)
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO), v_vvvo(nV,nV,nV,nO)
double precision, intent(out) :: energy
double precision, allocatable :: t3(:,:,:,:,:,:), s(:,:)
double precision :: e_t, e_st, e_dt, delta_abc, delta
integer :: i,j,k,l,m,a,b,c,d,e
allocate(t3(nO,nO,nO,nV,nV,nV), s(nO,nV))
t3 = 0d0
! T3
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
do e = 1, nV
t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+ t2(j,k,a,e) * v_vvvo(b,c,e,i) &
- t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
- t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
- t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
- t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
+ t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
+ t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
+ t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
+ t2(j,i,c,e) * v_vvvo(b,a,e,k) ! + P(ik) P(ac)
enddo
do m = 1, nO
t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+ t2(m,i,b,c) * v_ooov(j,k,m,a) &
- t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
- t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
- t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
- t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
+ t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
+ t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
+ t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
+ t2(m,k,b,a) * v_ooov(j,i,m,c) ! + P(ik) P(ac)
enddo
t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) * (1d0 / delta)
enddo
enddo
enddo
enddo
enddo
enddo
! E_T
e_t = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
e_t = e_t + t3(i,j,k,a,b,c) * delta * t3(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
e_t = e_t / 36d0
! E_ST
s = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
e_st = 0d0
do a = 1, nV
do i = 1, nO
e_st = e_st + s(i,a) * t1(i,a)
enddo
enddo
e_st = e_st * 0.25d0
! E_DT
e_dt = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
e_dt = e_dt + t2(i,j,a,b) * f_ov(k,c) * t3(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
e_dt = e_dt * 0.25d0
! (T)
!print*,e_t,e_st,e_dt
energy = e_t + e_st + e_dt
deallocate(t3,s)
end
! v2
subroutine ccsd_par_t_spin_v2(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,energy)
implicit none
integer, intent(in) :: nO, nV
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV)
double precision, intent(in) :: f_o(nO), f_v(nV), f_ov(nO,nV)
double precision, intent(in) :: v_ooov(nO,nO,nO,nV)
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: t3_bc(:,:,:,:), s(:,:), e_t(:), e_dt(:)
double precision, allocatable :: A_vovv(:,:,:,:), v_vvvo(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), B_ooov(:,:,:,:)
double precision :: e_st, delta_abc, delta, ta, tb
integer :: i,j,k,l,m,a,b,c,d,e
allocate(t3_bc(nO,nO,nO,nV), s(nO,nV), e_t(nV), e_dt(nV))
allocate(A_vovv(nV,nO,nV,nV),v_vvvo(nV,nV,nV,nO),T_voov(nV,nO,nO,nV),B_ooov(nO,nO,nO,nV))
call gen_v_spin(cc_nV_m,cc_nV_m,cc_nV_m,cc_nO_m, &
cc_nV_S,cc_nV_S,cc_nV_S,cc_nO_S, &
cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, &
nV,nV,nV,nO, v_vvvo)
! Init
s = 0d0
e_t = 0d0
e_st = 0d0
e_dt = 0d0
call wall_time(ta)
!$OMP PARALLEL &
!$OMP PRIVATE(i,j,k,m,a,b,c,e) &
!$OMP SHARED(A_vovv,ta,tb,t3_bc,s,e_t,e_st,e_dt,t2,v_vvvo,v_ooov, &
!$OMP v_vvoo,f_o,f_v,f_ov,delta,delta_abc,nO,nV,T_voov,B_ooov) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do c = 1, nV
do b = 1, nV
do i = 1, nO
do e = 1, nV
A_vovv(e,i,b,c) = v_vvvo(b,c,e,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$omp do collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do e = 1, nV
T_voov(e,j,k,a) = t2(j,k,a,e)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp do collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do m = 1, nO
B_ooov(m,j,k,a) = v_ooov(j,k,m,a)
enddo
enddo
enddo
enddo
!$omp end do
do c = 1, nV
do b = 1, nV
! T3(:,:,:,:,b,c)
! Init
!$OMP DO collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
t3_bc(i,j,k,a) = 0d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
do e = 1, nV
t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
!+ t2(j,k,a,e) * v_vvvo(b,c,e,i) &
!- t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
!- t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
!- t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
!- t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
!+ t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
!+ t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
!+ t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
!+ t2(j,i,c,e) * v_vvvo(b,a,e,k) ! + P(ik) P(ac)
+ T_voov(e,j,k,a) * A_vovv(e,i,b,c) &
- T_voov(e,i,k,a) * A_vovv(e,j,b,c) & ! - P(ij)
- T_voov(e,j,i,a) * A_vovv(e,k,b,c) & ! - P(ik)
- T_voov(e,j,k,b) * A_vovv(e,i,a,c) & ! - P(ab)
- T_voov(e,j,k,c) * A_vovv(e,i,b,a) & ! - P(ac)
+ T_voov(e,i,k,b) * A_vovv(e,j,a,c) & ! + P(ij) P(ab)
+ T_voov(e,i,k,c) * A_vovv(e,j,b,a) & ! + P(ij) P(ac)
+ T_voov(e,j,i,b) * A_vovv(e,k,a,c) & ! + P(ik) P(ab)
+ T_voov(e,j,i,c) * A_vovv(e,k,b,a) ! + P(ik) P(ac)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
do m = 1, nO
t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
!+ t2(m,i,b,c) * v_ooov(j,k,m,a) &
!- t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
!- t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
!- t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
!- t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
!+ t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
!+ t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
!+ t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
!+ t2(m,k,b,a) * v_ooov(j,i,m,c) ! + P(ik) P(ac)
+ t2(m,i,b,c) * B_ooov(m,j,k,a) &
- t2(m,j,b,c) * B_ooov(m,i,k,a) & ! - P(ij)
- t2(m,k,b,c) * B_ooov(m,j,i,a) & ! - P(ik)
- t2(m,i,a,c) * B_ooov(m,j,k,b) & ! - P(ab)
- t2(m,i,b,a) * B_ooov(m,j,k,c) & ! - P(ac)
+ t2(m,j,a,c) * B_ooov(m,i,k,b) & ! + P(ij) P(ab)
+ t2(m,j,b,a) * B_ooov(m,i,k,c) & ! + P(ij) P(ac)
+ t2(m,k,a,c) * B_ooov(m,j,i,b) & ! + P(ik) P(ab)
+ t2(m,k,b,a) * B_ooov(m,j,i,c) ! + P(ik) P(ac)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
t3_bc(i,j,k,a) = t3_bc(i,j,k,a) * (1d0 / delta)
enddo
enddo
enddo
enddo
!$OMP END DO
! E_T
!$OMP DO
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
e_t(a) = e_t(a) + t3_bc(i,j,k,a) * delta * t3_bc(i,j,k,a)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
! E_ST
!$OMP DO
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3_bc(i,j,k,a)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
! E_DT
!$OMP DO
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
e_dt(a) = e_dt(a) + t2(i,j,a,b) * f_ov(k,c) * t3_bc(i,j,k,a)
enddo
enddo
enddo
enddo
!$OMP END DO
enddo
!$OMP MASTER
call wall_time(tb)
write(*,'(A1,F6.2,A5,F10.2,A2)') ' ', dble(c)/dble(nV)*100d0, '% in ', tb-ta, ' s'
!$OMP END MASTER
enddo
!$OMP END PARALLEL
do a = 2, nV
e_t(1) = e_t(1) + e_t(a)
enddo
do a = 2, nV
e_dt(1) = e_dt(1) + e_dt(a)
enddo
e_t = e_t / 36d0
do a = 1, nV
do i = 1, nO
e_st = e_st + s(i,a) * t1(i,a)
enddo
enddo
e_st = e_st * 0.25d0
e_dt = e_dt * 0.25d0
! (T)
!print*,e_t(1),e_st,e_dt(1)
energy = e_t(1) + e_st + e_dt(1)
deallocate(t3_bc,s)
end

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Ref:
Integral-Direct and Parallel Implementation of the CCSD(T) Method:
Algorithmic Developments and Large-Scale Applications
László Gyevi-Nagy, Mihály Kállay, and Péter R. Nagy
J. Chem. Theory Comput. 2020, 16, 1, 366–384
https://doi.org/10.1021/acs.jctc.9b00957
* Dumb way
#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
subroutine ccsd_par_t_space(nO,nV,t1,t2,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
integer :: i,j,k,a,b,c
allocate(W(nO,nO,nO,nV,nV,nV))
allocate(V(nO,nO,nO,nV,nV,nV))
call form_w(nO,nV,t2,W)
call form_v(nO,nV,t1,W,V)
energy = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
energy = energy / 3d0
deallocate(V,W)
end
#+END_SRC
#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
subroutine form_w(nO,nV,t2,W)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: W(nO, nO, nO, nV, nV, nV)
integer :: i,j,k,l,a,b,c,d
W = 0d0
do c = 1, nV
print*,'W:',c,'/',nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
do d = 1, nV
W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
! chem (bd|ai)
! phys <ba|di>
+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
enddo
do l = 1, nO
W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
! chem (ck|jl)
! phys <cj|kl>
- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
enddo
enddo
enddo
enddo
enddo
enddo
enddo
end
#+END_SRC
#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
subroutine form_v(nO,nV,t1,w,v)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: W(nO, nO, nO, nV, nV, nV)
double precision, intent(out) :: V(nO, nO, nO, nV, nV, nV)
integer :: i,j,k,a,b,c
V = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
enddo
enddo
enddo
enddo
enddo
enddo
end
#+END_SRC
* Better way
** Main
#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
double precision, allocatable :: W_ijk(:,:,:), V_ijk(:,:,:)
double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb, delta, delta_ijk
!allocate(W(nV,nV,nV,nO,nO,nO))
!allocate(V(nV,nV,nV,nO,nO,nO))
allocate(W_ijk(nV,nV,nV), V_ijk(nV,nV,nV))
allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
! Temporary arrays
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
!$OMP DO collapse(3)
do i = 1, nO
do a = 1, nV
do b = 1, nV
do d = 1, nV
X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do d = 1, nV
T_vvoo(d,c,k,j) = t2(k,j,c,d)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do c = 1, nV
do l = 1, nO
X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do i = 1, nO
do b = 1, nV
do a = 1, nV
do l = 1, nO
T_ovvo(l,a,b,i) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vvoo(b,c,j,k) * t1(i,a) &
!X_vvoo(b,c,k,j) * T1_vo(a,i) &
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
do b = 1, nV
X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(1)
do i = 1, nO
do a = 1, nV
T_vo(a,i) = t1(i,a)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(ta)
energy = 0d0
do i = 1, nO
do j = 1, nO
do k = 1, nO
delta_ijk = f_o(i) + f_o(j) + f_o(k)
call form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_ijk)
call form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,W_ijk,V_ijk)
!$OMP PARALLEL &
!$OMP SHARED(energy,nV,i,j,k,W_ijk,V_ijk,f_o,f_v,delta_ijk) &
!$OMP PRIVATE(a,b,c,e,delta) &
!$OMP DEFAULT(NONE)
e = 0d0
!$OMP DO
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta = 1d0 / (delta_ijk - f_v(a) - f_v(b) - f_v(c))
!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
e = e + (4d0 * W_ijk(a,b,c) + W_ijk(b,c,a) + W_ijk(c,a,b)) &
* (V_ijk(a,b,c) - V_ijk(c,b,a)) * delta
enddo
enddo
enddo
!$OMP END DO
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
!$OMP END PARALLEL
enddo
enddo
call wall_time(tb)
write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
enddo
energy = energy / 3d0
deallocate(W_ijk,V_ijk,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
!deallocate(V,W)
end
#+END_SRC
** W_ijk
#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
implicit none
integer, intent(in) :: nO,nV,i,j,k
!double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
double precision, intent(out) :: W(nV,nV,nV)!,nO,nO,nO)
integer :: l,a,b,c,d
!W = 0d0
!do i = 1, nO
! do j = 1, nO
! do k = 1, nO
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
!$OMP PRIVATE(a,b,c,d,l) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(2)
do c = 1, nV
do b = 1, nV
do a = 1, nV
W(a,b,c) = 0d0
do d = 1, nV
!W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
W(a,b,c) = W(a,b,c) &
! chem (bd|ai)
! phys <ba|di>
!+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
!+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
!+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
!+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
!+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
+ X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+ X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
+ X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
+ X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
+ X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
+ X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(2)
do c = 1, nV
do b = 1, nV
do a = 1, nV
do l = 1, nO
!W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
W(a,b,c) = W(a,b,c) &
! chem (ck|jl)
! phys <cj|kl>
!- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
!- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
!- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
!- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
!- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
!- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
- X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
- X_ovoo(l,b,k,j) * T_ovvo(l,a,c,i) & ! bc kj
- X_ovoo(l,b,i,j) * T_ovvo(l,c,a,k) & ! prev ac ik
- X_ovoo(l,a,j,i) * T_ovvo(l,c,b,k) & ! prev ab ij
- X_ovoo(l,a,k,i) * T_ovvo(l,b,c,j) & ! prev bc kj
- X_ovoo(l,c,i,k) * T_ovvo(l,b,a,j) ! prev ac ik
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! enddo
! enddo
!enddo
end
#+END_SRC
** V_ijk
#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
subroutine form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,w,v)
implicit none
integer, intent(in) :: nO,nV,i,j,k
!double precision, intent(in) :: t1(nO,nV)
double precision, intent(in) :: T_vo(nV,nO)
double precision, intent(in) :: X_vvoo(nV,nV,nO,nO)
double precision, intent(in) :: W(nV,nV,nV)!,nO,nO,nO)
double precision, intent(out) :: V(nV,nV,nV)!,nO,nO,nO)
integer :: a,b,c
!V = 0d0
!do i = 1, nO
! do j = 1, nO
! do k = 1, nO
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,i,j,k,T_vo,X_vvoo,W,V) &
!$OMP PRIVATE(a,b,c) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(2)
do c = 1, nV
do b = 1, nV
do a = 1, nV
!V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
V(a,b,c) = W(a,b,c) &
!+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
!+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
!+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
+ X_vvoo(b,c,k,j) * T_vo(a,i) &
+ X_vvoo(a,c,k,i) * T_vo(b,j) &
+ X_vvoo(a,b,j,i) * T_vo(c,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! enddo
! enddo
!enddo
end
#+END_SRC

385
src/ccsd/org/ccsd_t_spin_orb.org Normal file
View File

@ -0,0 +1,385 @@
* CCSD(T) spin orb
Ref:
John D. Watts, Jürgen Gauss, and Rodney J. Bartlett
J. Chem. Phys. 98, 8718 (1993)
http://dx.doi.org/10.1063/1.464480
** v1
#+begin_src f90 :comments org :tangle ccsd_t_spin_orb.irp.f
subroutine ccsd_par_t_spin(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,v_vvvo,energy)
implicit none
integer, intent(in) :: nO, nV
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV)
double precision, intent(in) :: f_o(nO), f_v(nV), f_ov(nO,nV)
double precision, intent(in) :: v_ooov(nO,nO,nO,nV)
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO), v_vvvo(nV,nV,nV,nO)
double precision, intent(out) :: energy
double precision, allocatable :: t3(:,:,:,:,:,:), s(:,:)
double precision :: e_t, e_st, e_dt, delta_abc, delta
integer :: i,j,k,l,m,a,b,c,d,e
allocate(t3(nO,nO,nO,nV,nV,nV), s(nO,nV))
t3 = 0d0
! T3
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
do e = 1, nV
t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+ t2(j,k,a,e) * v_vvvo(b,c,e,i) &
- t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
- t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
- t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
- t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
+ t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
+ t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
+ t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
+ t2(j,i,c,e) * v_vvvo(b,a,e,k) ! + P(ik) P(ac)
enddo
do m = 1, nO
t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+ t2(m,i,b,c) * v_ooov(j,k,m,a) &
- t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
- t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
- t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
- t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
+ t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
+ t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
+ t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
+ t2(m,k,b,a) * v_ooov(j,i,m,c) ! + P(ik) P(ac)
enddo
t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) * (1d0 / delta)
enddo
enddo
enddo
enddo
enddo
enddo
! E_T
e_t = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
e_t = e_t + t3(i,j,k,a,b,c) * delta * t3(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
e_t = e_t / 36d0
! E_ST
s = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
e_st = 0d0
do a = 1, nV
do i = 1, nO
e_st = e_st + s(i,a) * t1(i,a)
enddo
enddo
e_st = e_st * 0.25d0
! E_DT
e_dt = 0d0
do c = 1, nV
do b = 1, nV
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
e_dt = e_dt + t2(i,j,a,b) * f_ov(k,c) * t3(i,j,k,a,b,c)
enddo
enddo
enddo
enddo
enddo
enddo
e_dt = e_dt * 0.25d0
! (T)
!print*,e_t,e_st,e_dt
energy = e_t + e_st + e_dt
deallocate(t3,s)
end
#+end_src
** v2
#+begin_src f90 :comments org :tangle ccsd_t_spin_orb.irp.f
subroutine ccsd_par_t_spin_v2(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,energy)
implicit none
integer, intent(in) :: nO, nV
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV)
double precision, intent(in) :: f_o(nO), f_v(nV), f_ov(nO,nV)
double precision, intent(in) :: v_ooov(nO,nO,nO,nV)
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: t3_bc(:,:,:,:), s(:,:), e_t(:), e_dt(:)
double precision, allocatable :: A_vovv(:,:,:,:), v_vvvo(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), B_ooov(:,:,:,:)
double precision :: e_st, delta_abc, delta, ta, tb
integer :: i,j,k,l,m,a,b,c,d,e
allocate(t3_bc(nO,nO,nO,nV), s(nO,nV), e_t(nV), e_dt(nV))
allocate(A_vovv(nV,nO,nV,nV),v_vvvo(nV,nV,nV,nO),T_voov(nV,nO,nO,nV),B_ooov(nO,nO,nO,nV))
call gen_v_spin(cc_nV_m,cc_nV_m,cc_nV_m,cc_nO_m, &
cc_nV_S,cc_nV_S,cc_nV_S,cc_nO_S, &
cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, &
nV,nV,nV,nO, v_vvvo)
! Init
s = 0d0
e_t = 0d0
e_st = 0d0
e_dt = 0d0
call wall_time(ta)
!$OMP PARALLEL &
!$OMP PRIVATE(i,j,k,m,a,b,c,e) &
!$OMP SHARED(A_vovv,ta,tb,t3_bc,s,e_t,e_st,e_dt,t2,v_vvvo,v_ooov, &
!$OMP v_vvoo,f_o,f_v,f_ov,delta,delta_abc,nO,nV,T_voov,B_ooov) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do c = 1, nV
do b = 1, nV
do i = 1, nO
do e = 1, nV
A_vovv(e,i,b,c) = v_vvvo(b,c,e,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$omp do collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do e = 1, nV
T_voov(e,j,k,a) = t2(j,k,a,e)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp do collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do m = 1, nO
B_ooov(m,j,k,a) = v_ooov(j,k,m,a)
enddo
enddo
enddo
enddo
!$omp end do
do c = 1, nV
do b = 1, nV
! T3(:,:,:,:,b,c)
! Init
!$OMP DO collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
t3_bc(i,j,k,a) = 0d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
do e = 1, nV
t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
!+ t2(j,k,a,e) * v_vvvo(b,c,e,i) &
!- t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
!- t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
!- t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
!- t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
!+ t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
!+ t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
!+ t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
!+ t2(j,i,c,e) * v_vvvo(b,a,e,k) ! + P(ik) P(ac)
+ T_voov(e,j,k,a) * A_vovv(e,i,b,c) &
- T_voov(e,i,k,a) * A_vovv(e,j,b,c) & ! - P(ij)
- T_voov(e,j,i,a) * A_vovv(e,k,b,c) & ! - P(ik)
- T_voov(e,j,k,b) * A_vovv(e,i,a,c) & ! - P(ab)
- T_voov(e,j,k,c) * A_vovv(e,i,b,a) & ! - P(ac)
+ T_voov(e,i,k,b) * A_vovv(e,j,a,c) & ! + P(ij) P(ab)
+ T_voov(e,i,k,c) * A_vovv(e,j,b,a) & ! + P(ij) P(ac)
+ T_voov(e,j,i,b) * A_vovv(e,k,a,c) & ! + P(ik) P(ab)
+ T_voov(e,j,i,c) * A_vovv(e,k,b,a) ! + P(ik) P(ac)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO collapse(3)
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
do m = 1, nO
t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
!+ t2(m,i,b,c) * v_ooov(j,k,m,a) &
!- t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
!- t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
!- t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
!- t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
!+ t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
!+ t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
!+ t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
!+ t2(m,k,b,a) * v_ooov(j,i,m,c) ! + P(ik) P(ac)
+ t2(m,i,b,c) * B_ooov(m,j,k,a) &
- t2(m,j,b,c) * B_ooov(m,i,k,a) & ! - P(ij)
- t2(m,k,b,c) * B_ooov(m,j,i,a) & ! - P(ik)
- t2(m,i,a,c) * B_ooov(m,j,k,b) & ! - P(ab)
- t2(m,i,b,a) * B_ooov(m,j,k,c) & ! - P(ac)
+ t2(m,j,a,c) * B_ooov(m,i,k,b) & ! + P(ij) P(ab)
+ t2(m,j,b,a) * B_ooov(m,i,k,c) & ! + P(ij) P(ac)
+ t2(m,k,a,c) * B_ooov(m,j,i,b) & ! + P(ik) P(ab)
+ t2(m,k,b,a) * B_ooov(m,j,i,c) ! + P(ik) P(ac)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
t3_bc(i,j,k,a) = t3_bc(i,j,k,a) * (1d0 / delta)
enddo
enddo
enddo
enddo
!$OMP END DO
! E_T
!$OMP DO
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
e_t(a) = e_t(a) + t3_bc(i,j,k,a) * delta * t3_bc(i,j,k,a)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
! E_ST
!$OMP DO
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3_bc(i,j,k,a)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
! E_DT
!$OMP DO
do a = 1, nV
do k = 1, nO
do j = 1, nO
do i = 1, nO
e_dt(a) = e_dt(a) + t2(i,j,a,b) * f_ov(k,c) * t3_bc(i,j,k,a)
enddo
enddo
enddo
enddo
!$OMP END DO
enddo
!$OMP MASTER
call wall_time(tb)
write(*,'(A1,F6.2,A5,F10.2,A2)') ' ', dble(c)/dble(nV)*100d0, '% in ', tb-ta, ' s'
!$OMP END MASTER
enddo
!$OMP END PARALLEL
do a = 2, nV
e_t(1) = e_t(1) + e_t(a)
enddo
do a = 2, nV
e_dt(1) = e_dt(1) + e_dt(a)
enddo
e_t = e_t / 36d0
do a = 1, nV
do i = 1, nO
e_st = e_st + s(i,a) * t1(i,a)
enddo
enddo
e_st = e_st * 0.25d0
e_dt = e_dt * 0.25d0
! (T)
!print*,e_t(1),e_st,e_dt(1)
energy = e_t(1) + e_st + e_dt(1)
deallocate(t3_bc,s)
end
#+end_src

2
src/cipsi/NEED
View File

@ -1,5 +1,7 @@
json
perturbation
zmq
mpi
iterations
csf
mol_properties

26
src/cipsi/cipsi.irp.f
View File

@ -16,7 +16,6 @@ subroutine run_cipsi
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated
N_iter = 1
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
@ -76,7 +75,6 @@ subroutine run_cipsi
)
write(*,'(A)') '--------------------------------------------------------------------------------'
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
if (do_pt2) then
@ -106,9 +104,10 @@ subroutine run_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
N_iter += 1
call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
if (qp_stop()) exit
@ -129,13 +128,13 @@ subroutine run_cipsi
if (qp_stop()) exit
enddo
if (.not.qp_stop()) then
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
endif
! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
if ((.not.qp_stop()).and. &
(N_det > N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
(correlation_energy_ratio <= correlation_energy_ratio_max) &
) then
if (do_pt2) then
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
@ -154,10 +153,13 @@ subroutine run_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
endif
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
end

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

@ -7,7 +7,9 @@ BEGIN_PROVIDER [ integer, nthreads_pt2 ]
character*(32) :: env
call getenv('QP_NTHREADS_PT2',env)
if (trim(env) /= '') then
call lock_io()
read(env,*) nthreads_pt2
call unlock_io()
call write_int(6,nthreads_pt2,'Target number of threads for PT2')
endif
END_PROVIDER

45
src/cipsi/selection.irp.f
View File

@ -312,9 +312,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
end do
deallocate(indices)
! !$OMP CRITICAL
! print *, 'Step1: ', i_generator, preinteresting(0)
! !$OMP END CRITICAL
allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
allocate (mat(N_states, mo_num, mo_num))
@ -466,17 +463,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
fullinteresting(sze+1) = i
end if
end do
allocate (fullminilist (N_int, 2, fullinteresting(0)), &
minilist (N_int, 2, interesting(0)) )
! if(pert_2rdm)then
! allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
! do i=1,fullinteresting(0)
! do j = 1, N_states
! coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
! enddo
! enddo
! endif
do i=1,fullinteresting(0)
fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
@ -524,33 +512,19 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
! !$OMP CRITICAL
! print *, 'Step3: ', i_generator, h1, interesting(0)
! !$OMP END CRITICAL
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
! if(.not.pert_2rdm)then
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
! else
! call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
! endif
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
end if
enddo
if(s1 /= s2) monoBdo = .false.
enddo
deallocate(fullminilist,minilist)
! if(pert_2rdm)then
! deallocate(coef_fullminilist_rev)
! endif
enddo
enddo
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
deallocate(banned, bannedOrb,mat)
end subroutine
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
use bitmasks
use selection_types
@ -606,18 +580,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! to a determinant of the future. In that case, the determinant will be
! detected as already generated when generating in the future with a
! double excitation.
!
! if (.not.do_singles) then
! if ((h1 == p1) .or. (h2 == p2)) then
! cycle
! endif
! endif
!
! if (.not.do_doubles) then
! if ((h1 /= p1).and.(h2 /= p2)) then
! cycle
! endif
! endif
! -----
if(bannedOrb(p2, s2)) cycle
@ -974,13 +936,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then
! call get_d2_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else if(nt == 3) then
! call get_d1_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else
! call get_d0_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
end if
else if(nt == 4) then
@ -1540,8 +1499,6 @@ subroutine past_d2(banned, p, sp)
end if
end
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
use bitmasks
implicit none

24
src/cipsi/stochastic_cipsi.irp.f
View File

@ -15,7 +15,6 @@ subroutine run_stochastic_cipsi
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
N_iter = 1
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
@ -96,9 +95,10 @@ subroutine run_stochastic_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
N_iter += 1
call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
if (qp_stop()) exit
@ -118,13 +118,13 @@ subroutine run_stochastic_cipsi
if (qp_stop()) exit
enddo
if (.not.qp_stop()) then
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
endif
! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
if ((.not.qp_stop()).and. &
(N_det > N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
(correlation_energy_ratio <= correlation_energy_ratio_max) &
) then
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
@ -134,8 +134,10 @@ subroutine run_stochastic_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep, &
pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
endif
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)

53
src/cipsi/write_cipsi_json.irp.f Normal file
View File

@ -0,0 +1,53 @@
subroutine write_cipsi_json(pt2_data, pt2_data_err)
use selection_types
implicit none
BEGIN_DOC
! Writes JSON data for CIPSI runs
END_DOC
type(pt2_type), intent(in) :: pt2_data, pt2_data_err
integer :: i,j,k
call lock_io
character*(64), allocatable :: fmtk(:)
integer :: N_states_p, N_iter_p
N_states_p = min(N_states,N_det)
N_iter_p = min(N_iter,8)
allocate(fmtk(0:N_iter_p))
fmtk(:) = '('' '',E22.15,'','')'
fmtk(N_iter_p) = '('' '',E22.15)'
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_int_fmt) 'n_det', N_det
if (s2_eig) then
write(json_unit, json_int_fmt) 'n_cfg', N_configuration
if (only_expected_s2) then
write(json_unit, json_int_fmt) 'n_csf', N_csf
endif
endif
write(json_unit, json_array_open_fmt) 'states'
do k=1,N_states_p
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_real_fmt) 'energy', psi_energy_with_nucl_rep(k)
write(json_unit, json_real_fmt) 's2', psi_s2(k)
write(json_unit, json_real_fmt) 'pt2', pt2_data % pt2(k)
write(json_unit, json_real_fmt) 'pt2_err', pt2_data_err % pt2(k)
write(json_unit, json_real_fmt) 'rpt2', pt2_data % rpt2(k)
write(json_unit, json_real_fmt) 'rpt2_err', pt2_data_err % rpt2(k)
write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
write(json_unit, json_array_open_fmt) 'ex_energy'
do i=2,N_iter_p
write(json_unit, fmtk(i)) extrapolated_energy(i,k)
enddo
write(json_unit, json_array_close_fmtx)
if (k < N_states_p) then
write(json_unit, json_dict_close_fmt)
else
write(json_unit, json_dict_close_fmtx)
endif
enddo
write(json_unit, json_array_close_fmtx)
write(json_unit, json_dict_close_fmt)
deallocate(fmtk)
call unlock_io
end

3
src/cipsi_tc_bi_ortho/NEED
View File

@ -1,6 +1,7 @@
json
mpi
perturbation
zmq
iterations_tc
iterations
csf
tc_bi_ortho

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

@ -64,7 +64,7 @@ subroutine run_cipsi
endif
if (N_det > N_det_max) then
psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
N_det = N_det_max
soft_touch N_det psi_det psi_coef

2
src/cipsi_tc_bi_ortho/pt2.irp.f
View File

@ -52,7 +52,7 @@ subroutine pt2_tc_bi_ortho
! call routine_save_right
if (N_det > N_det_max) then
psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
N_det = N_det_max
soft_touch N_det psi_det psi_coef

1
src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f
View File

@ -134,7 +134,6 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_det_hii selection_weight pseudo_sym
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
if (h0_type == 'CFG') then
PROVIDE psi_configuration_hii det_to_configuration

42
src/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -181,7 +181,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
PROVIDE banned_excitation
@ -464,15 +463,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
do i = 1, fullinteresting(0)
do k = 1, N_int
fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i))
fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i))
fullminilist(k,1,i) = psi_selectors(k,1,fullinteresting(i))
fullminilist(k,2,i) = psi_selectors(k,2,fullinteresting(i))
enddo
enddo
do i = 1, interesting(0)
do k = 1, N_int
minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i))
minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i))
minilist(k,1,i) = psi_selectors(k,1,interesting(i))
minilist(k,2,i) = psi_selectors(k,2,interesting(i))
enddo
enddo
@ -616,7 +615,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
mat = 0d0
@ -628,7 +626,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2))
end do
! print*,'in selection '
do i = 1, N_sel
! call debug_det(det(1,1,i),N_int)
! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
if(interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)'
endif
@ -674,9 +675,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
! call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp_tc (1, interesting(i)) )
! call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_r, mat_l, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
! , psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
@ -916,8 +914,29 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
psi_h_alpha = mat_l(istate, p1, p2)
alpha_h_psi = mat_r(istate, p1, p2)
endif
coef(istate) = alpha_h_psi / delta_E
e_pert(istate) = coef(istate) * psi_h_alpha
val = 4.d0 * psi_h_alpha * alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val)
! if (delta_E < 0.d0) then
! tmp = -tmp
! endif
e_pert(istate) = 0.25 * val / delta_E
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
coef(istate) = e_pert(istate) / psi_h_alpha
else
coef(istate) = alpha_h_psi / delta_E
endif
if(selection_tc == 1)then
if(e_pert(istate).lt.0.d0)then
e_pert(istate)=0.d0
else
e_pert(istate)=-e_pert(istate)
endif
else if(selection_tc == -1)then
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
endif
! if(selection_tc == 1 )then
! if(e_pert(istate).lt.0.d0)then
! e_pert(istate) = 0.d0
@ -930,7 +949,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
enddo
do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1
do istate = 1, N_states

12
src/cipsi_tc_bi_ortho/selection_buffer.irp.f
View File

@ -125,7 +125,11 @@ subroutine merge_selection_buffers(b1, b2)
enddo
b2%det => detmp
b2%val => val
b2%mini = min(b2%mini,b2%val(b2%N))
! if(selection_tc == 1)then
! b2%mini = max(b2%mini,b2%val(b2%N))
! else
b2%mini = min(b2%mini,b2%val(b2%N))
! endif
b2%cur = nmwen
end
@ -157,7 +161,11 @@ subroutine sort_selection_buffer(b)
end do
deallocate(b%det,iorder)
b%det => detmp
b%mini = min(b%mini,b%val(b%N))
! if(selection_tc == 1)then
! b%mini = max(b%mini,b%val(b%N))
! else
b%mini = min(b%mini,b%val(b%N))
! endif
b%cur = nmwen
end subroutine

2
src/cipsi_tc_bi_ortho/slave_cipsi.irp.f
View File

@ -17,7 +17,6 @@ end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
PROVIDE psi_det psi_coef threshold_generators state_average_weight
@ -312,7 +311,6 @@ subroutine run_slave_main
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks

15
src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
View File

@ -54,7 +54,7 @@ subroutine run_stochastic_cipsi
! if (N_det > N_det_max) then
! psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
! psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
! N_det = N_det_max
! soft_touch N_det psi_det psi_coef
@ -78,6 +78,8 @@ subroutine run_stochastic_cipsi
(N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) &
)
print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
print*,pt2_max
write(*,'(A)') '--------------------------------------------------------------------------------'
@ -92,7 +94,15 @@ subroutine run_stochastic_cipsi
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop
N_iter += 1
call print_summary(psi_energy_with_nucl_rep, &
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
! call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
if (qp_stop()) exit
@ -106,6 +116,7 @@ subroutine run_stochastic_cipsi
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
! stop
if (qp_stop()) exit
enddo
! print*,'data to extrapolate '

53
src/cipsi_tc_bi_ortho/write_cipsi_json.irp.f Normal file
View File

@ -0,0 +1,53 @@
subroutine write_cipsi_json(pt2_data, pt2_data_err)
use selection_types
implicit none
BEGIN_DOC
! Writes JSON data for CIPSI runs
END_DOC
type(pt2_type), intent(in) :: pt2_data, pt2_data_err
integer :: i,j,k
call lock_io
character*(64), allocatable :: fmtk(:)
integer :: N_states_p, N_iter_p
N_states_p = min(N_states,N_det)
N_iter_p = min(N_iter,8)
allocate(fmtk(0:N_iter_p))
fmtk(:) = '('' '',E22.15,'','')'
fmtk(N_iter_p) = '('' '',E22.15)'
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_int_fmt) 'n_det', N_det
if (s2_eig) then
write(json_unit, json_int_fmt) 'n_cfg', N_configuration
if (only_expected_s2) then
write(json_unit, json_int_fmt) 'n_csf', N_csf
endif
endif
write(json_unit, json_array_open_fmt) 'states'
do k=1,N_states_p
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_real_fmt) 'energy', psi_energy_with_nucl_rep(k)
write(json_unit, json_real_fmt) 's2', psi_s2(k)
write(json_unit, json_real_fmt) 'pt2', pt2_data % pt2(k)
write(json_unit, json_real_fmt) 'pt2_err', pt2_data_err % pt2(k)
write(json_unit, json_real_fmt) 'rpt2', pt2_data % rpt2(k)
write(json_unit, json_real_fmt) 'rpt2_err', pt2_data_err % rpt2(k)
write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
write(json_unit, json_array_open_fmt) 'ex_energy'
do i=2,N_iter_p
write(json_unit, fmtk(i)) extrapolated_energy(i,k)
enddo
write(json_unit, json_array_close_fmtx)
if (k < N_states_p) then
write(json_unit, json_dict_close_fmt)
else
write(json_unit, json_dict_close_fmtx)
endif
enddo
write(json_unit, json_array_close_fmtx)
write(json_unit, json_dict_close_fmt)
deallocate(fmtk)
call unlock_io
end

13
src/cisd/30.cisd.bats
View File

@ -10,6 +10,7 @@ function run() {
qp set determinants n_states 2
qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24
qp run cis
qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
@ -20,26 +21,31 @@ function run() {
@test "B-B" { #
qp set_file b2_stretched.ezfio
qp set_frozen_core
run -49.120607088648597 -49.055152453388231
}
@test "SiH2_3B1" { # 1.53842s 3.53856s
qp set_file sih2_3b1.ezfio
qp set_frozen_core
run -290.015949171697 -289.805036176618
}
@test "HBO" { # 4.42968s 19.6099s
qp set_file hbo.ezfio
qp set_frozen_core
run -100.2019254455993 -99.79484127741013
}
@test "HCO" { # 6.6077s 28.6801s
qp set_file hco.ezfio
qp set_frozen_core
run -113.39088802205114 -113.22204293108558
}
@test "H2O" { # 7.0651s 30.6642s
qp set_file h2o.ezfio
qp set_frozen_core
run -76.22975602077072 -75.80609108747208
}
@ -50,6 +56,7 @@ function run() {
@test "H2S" { # 7.42152s 32.5461s
[[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio
qp set_frozen_core
run -398.853701416768 -398.519020035337
}
@ -70,6 +77,7 @@ function run() {
@test "OH" { # 18.2159s 1.28453m
[[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio
qp set_frozen_core
run -75.6087472926588 -75.5370393736601
}
@ -83,6 +91,7 @@ function run() {
@test "SiH3" { # 20.2202s 1.38648m
[[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio
qp set_frozen_core
run -5.57096611856522 -5.30950347928823
}
@ -103,6 +112,7 @@ function run() {
@test "H3COH" { # 24.7248s 1.85043m
[[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio
qp set_frozen_core
run -115.204958752377 -114.755913828245
}
@ -117,6 +127,7 @@ function run() {
@test "ClF" { # 30.3225s
[[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio
qp set_frozen_core
run -559.162476603880 -558.792395927088
}
@ -130,6 +141,7 @@ function run() {
@test "ClO" { # 37.6949s
[[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio
qp set_frozen_core
run -534.5404021326773 -534.3818725793897
}
@ -150,6 +162,7 @@ function run() {
@test "SO" { # 51.2476s
[[ -n $TRAVIS ]] && skip
qp set_file so.ezfio
qp set_frozen_core
run -26.0131812819785 -25.7053111980226
}

59
src/cisd/cisd.irp.f
View File

@ -69,7 +69,9 @@ subroutine run
do i = 1,N_states
k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
if (elec_alpha_num + elec_beta_num >= 4) then
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
endif
enddo
print *, 'N_det = ', N_det
print*,''
@ -78,26 +80,43 @@ subroutine run
do i = 1,N_states
print *, i, CI_energy(i)
enddo
print*,''
print*,'******************************'
print *, 'CISD+Q Energies'
do i = 1,N_states
print *, i, cisdq(i)
enddo
if (elec_alpha_num + elec_beta_num >= 4) then
print*,''
print*,'******************************'
print *, 'CISD+Q Energies'
do i = 1,N_states
print *, i, cisdq(i)
enddo
endif
if (N_states > 1) then
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD+Q)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
(cisdq(i) - cisdq(1)) / 0.0367502d0
enddo
if (elec_alpha_num + elec_beta_num >= 4) then
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD+Q)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
(cisdq(i) - cisdq(1)) * ha_to_ev
enddo
else
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev
enddo
endif
endif
end

4
src/davidson/davidson_parallel.irp.f
View File

@ -150,7 +150,9 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
exit
endif
if(task_id == 0) exit
call lock_io()
read (msg,*) imin, imax, ishift, istep
call unlock_io()
integer :: k
do k=imin,imax
v_t(:,k) = 0.d0
@ -555,7 +557,9 @@ BEGIN_PROVIDER [ integer, nthreads_davidson ]
character*(32) :: env
call getenv('QP_NTHREADS_DAVIDSON',env)
if (trim(env) /= '') then
call lock_io()
read(env,*) nthreads_davidson
call unlock_io()
call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
endif
END_PROVIDER

1
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -466,6 +466,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
double precision, allocatable :: work(:)
y = h
! y = h_p ! Doesn't work for non-singlets
lwork = -1
allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), &

5
src/davidson/input.irp.f
View File

@ -30,10 +30,5 @@ BEGIN_PROVIDER [ integer, n_states_diag ]
endif
IRP_ENDIF
call write_time(6)
if (mpi_master) then
write(6, *) 'Read n_states_diag'
endif
END_PROVIDER

103
src/determinants/h_apply.irp.f
View File

@ -69,9 +69,15 @@ subroutine resize_H_apply_buffer(new_size,iproc)
END_DOC
PROVIDE H_apply_buffer_allocated
ASSERT (new_size > 0)
ASSERT (iproc >= 0)
ASSERT (iproc < nproc)
if (N_det < 0) call abort() !irp_here//': N_det < 0')
if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
if (new_size <= 0) call abort() !irp_here//': new_size <= 0')
if (iproc < 0) call abort() !irp_here//': iproc < 0')
if (iproc >= nproc) call abort() !irp_here//': iproc >= nproc')
allocate ( buffer_det(N_int,2,new_size), &
buffer_coef(new_size,N_states), &
@ -126,31 +132,34 @@ subroutine copy_H_apply_buffer_to_wf
ASSERT (N_int > 0)
ASSERT (N_det > 0)
ASSERT (N_det >= 0)
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
N_det_old = N_det
if (N_det > 0) then
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
! Backup determinants
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j+=1
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
buffer_det(:,:,j) = psi_det(:,:,i)
enddo
N_det_old = j
! Backup determinants
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j+=1
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
buffer_det(:,:,j) = psi_det(:,:,i)
enddo
N_det_old = j
! Backup coefficients
do k=1,N_states
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j += 1
buffer_coef(j,k) = psi_coef(i,k)
enddo
ASSERT ( j == N_det_old )
enddo
! Backup coefficients
do k=1,N_states
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j += 1
buffer_coef(j,k) = psi_coef(i,k)
enddo
ASSERT ( j == N_det_old )
enddo
endif
! Update N_det
N_det = N_det_old
@ -164,17 +173,19 @@ subroutine copy_H_apply_buffer_to_wf
TOUCH psi_det_size
endif
! Restore backup in resized array
do i=1,N_det_old
psi_det(:,:,i) = buffer_det(:,:,i)
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
enddo
do k=1,N_states
if (N_det_old > 0) then
! Restore backup in resized array
do i=1,N_det_old
psi_coef(i,k) = buffer_coef(i,k)
psi_det(:,:,i) = buffer_det(:,:,i)
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
enddo
enddo
do k=1,N_states
do i=1,N_det_old
psi_coef(i,k) = buffer_coef(i,k)
enddo
enddo
endif
! Copy new buffers
@ -339,3 +350,33 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
end
subroutine replace_wf(N_det_new, LDA, psi_coef_new, psi_det_new)
use omp_lib
implicit none
BEGIN_DOC
! Replaces the wave function.
! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
END_DOC
integer, intent(in) :: N_det_new, LDA
double precision, intent(in) :: psi_coef_new(LDA,N_states)
integer(bit_kind), intent(in) :: psi_det_new(N_int,2,N_det_new)
integer :: i,j
PROVIDE H_apply_buffer_allocated
if (N_det_new <= 0) call abort() !irp_here//': N_det_new <= 0')
if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
if (LDA < N_det_new) call abort() !irp_here//': LDA < N_det_new')
do j=0,nproc-1
H_apply_buffer(j)%N_det = 0
enddo
N_det = 0
SOFT_TOUCH N_det
call fill_H_apply_buffer_no_selection(N_det_new,psi_det_new,N_int,0)
call copy_h_apply_buffer_to_wf
psi_coef(1:N_det_new,1:N_states) = psi_coef_new(1:N_det_new,1:N_states)
end

313
src/determinants/tr_density_matrix.irp.f Normal file
View File

@ -0,0 +1,313 @@
BEGIN_PROVIDER [double precision, one_e_tr_dm_mo, (mo_num, mo_num, N_states, N_states)]
implicit none
BEGIN_DOC
! One body transition density matrix for all pairs of states n and m, < Psi^n | a_i^\dagger a_a | Psi^m >
END_DOC
integer :: j,k,l,m,k_a,k_b,n
integer :: occ(N_int*bit_kind_size,2)
double precision :: ck, cl, ckl
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2, degree
integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
integer :: exc(0:2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:)
integer :: krow, kcol, lrow, lcol
PROVIDE psi_det
one_e_tr_dm_mo = 0d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, &
!$OMP elec_beta_num,one_e_tr_dm_mo,N_det,&
!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
allocate(tmp_a(mo_num,mo_num,N_states,N_states), tmp_b(mo_num,mo_num,N_states,N_states) )
tmp_a = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
do k_a=1,N_det
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
! Diagonal part
! -------------
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
do m=1,N_states
do n = 1, N_states
ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,n)
do l=1,elec_alpha_num
j = occ(l,1)
tmp_a(j,j,m,n) += ck
enddo
enddo
enddo
if (k_a == N_det) cycle
l = k_a+1
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
! Fix beta determinant, loop over alphas
do while ( lcol == kcol )
tmp_det2(:) = psi_det_alpha_unique(:, lrow)
call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int)
if (degree == 1) then
exc = 0
call get_single_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int)
call decode_exc_spin(exc,h1,p1,h2,p2)
do m=1,N_states
do n = 1, N_states
ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,n) * phase
tmp_a(h1,p1,m,n) += ckl
ckl = psi_bilinear_matrix_values(k_a,n)*psi_bilinear_matrix_values(l,m) * phase
tmp_a(p1,h1,m,n) += ckl
enddo
enddo
endif
l = l+1
if (l>N_det) exit
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_e_tr_dm_mo(:,:,:,:) = one_e_tr_dm_mo(:,:,:,:) + tmp_a(:,:,:,:)
!$OMP END CRITICAL
deallocate(tmp_a)
!$OMP BARRIER
tmp_b = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
do k_b=1,N_det
krow = psi_bilinear_matrix_transp_rows(k_b)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_transp_columns(k_b)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
! Diagonal part
! -------------
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
do m=1,N_states
do n = 1, N_states
ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,n)
do l=1,elec_beta_num
j = occ(l,2)
tmp_b(j,j,m,n) += ck
enddo
enddo
enddo
if (k_b == N_det) cycle
l = k_b+1
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
! Fix beta determinant, loop over alphas
do while ( lrow == krow )
tmp_det2(:) = psi_det_beta_unique(:, lcol)
call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int)
if (degree == 1) then
exc = 0
call get_single_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int)
call decode_exc_spin(exc,h1,p1,h2,p2)
do m=1,N_states
do n = 1, N_states
ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,n) * phase
tmp_b(h1,p1,m,n) += ckl
ckl = psi_bilinear_matrix_transp_values(k_b,n)*psi_bilinear_matrix_transp_values(l,m) * phase
tmp_b(p1,h1,m,n) += ckl
enddo
enddo
endif
l = l+1
if (l>N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_e_tr_dm_mo(:,:,:,:) = one_e_tr_dm_mo(:,:,:,:) + tmp_b(:,:,:,:)
!$OMP END CRITICAL
deallocate(tmp_b)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_e_tr_dm_mo_alpha, (mo_num,mo_num,N_states,N_states) ]
&BEGIN_PROVIDER [ double precision, one_e_tr_dm_mo_beta, (mo_num,mo_num,N_states,N_states) ]
implicit none
BEGIN_DOC
! $\alpha$ and $\beta$ one-body transition density matrices for all pairs of states
END_DOC
integer :: j,k,l,m,n,k_a,k_b
integer :: occ(N_int*bit_kind_size,2)
double precision :: ck, cl, ckl
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2, degree
integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
integer :: exc(0:2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:,:,:), tmp_b(:,:,:,:)
integer :: krow, kcol, lrow, lcol
PROVIDE psi_det
one_e_tr_dm_mo_alpha = 0.d0
one_e_tr_dm_mo_beta = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,k_a,k_b,l,m,n,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, &
!$OMP elec_beta_num,one_e_tr_dm_mo_alpha,one_e_tr_dm_mo_beta,N_det,&
!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
allocate(tmp_a(mo_num,mo_num,N_states,N_states), tmp_b(mo_num,mo_num,N_states,N_states) )
tmp_a = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
do k_a=1,N_det
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
! Diagonal part
! -------------
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
do m=1,N_states
do n = 1, N_states
ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,n)
do l=1,elec_alpha_num
j = occ(l,1)
tmp_a(j,j,m,n) += ck
enddo
enddo
enddo
if (k_a == N_det) cycle
l = k_a+1
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
! Fix beta determinant, loop over alphas
do while ( lcol == kcol )
tmp_det2(:) = psi_det_alpha_unique(:, lrow)
call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int)
if (degree == 1) then
exc = 0
call get_single_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int)
call decode_exc_spin(exc,h1,p1,h2,p2)
do m=1,N_states
do n = 1, N_states
ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,n) * phase
tmp_a(h1,p1,m,n) += ckl
tmp_a(p1,h1,m,n) += ckl
enddo
enddo
endif
l = l+1
if (l>N_det) exit
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_e_tr_dm_mo_alpha(:,:,:,:) = one_e_tr_dm_mo_alpha(:,:,:,:) + tmp_a(:,:,:,:)
!$OMP END CRITICAL
deallocate(tmp_a)
tmp_b = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
do k_b=1,N_det
krow = psi_bilinear_matrix_transp_rows(k_b)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_transp_columns(k_b)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
! Diagonal part
! -------------
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
do m=1,N_states
do n = 1, N_states
ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,n)
do l=1,elec_beta_num
j = occ(l,2)
tmp_b(j,j,m,n) += ck
enddo
enddo
enddo
if (k_b == N_det) cycle
l = k_b+1
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
! Fix beta determinant, loop over alphas
do while ( lrow == krow )
tmp_det2(:) = psi_det_beta_unique(:, lcol)
call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int)
if (degree == 1) then
exc = 0
call get_single_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int)
call decode_exc_spin(exc,h1,p1,h2,p2)
do m=1,N_states
do n = 1, N_states
ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,n) * phase
tmp_b(h1,p1,m,n) += ckl
tmp_b(p1,h1,m,n) += ckl
enddo
enddo
endif
l = l+1
if (l>N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_e_tr_dm_mo_beta(:,:,:,:) = one_e_tr_dm_mo_beta(:,:,:,:) + tmp_b(:,:,:,:)
!$OMP END CRITICAL
deallocate(tmp_b)
!$OMP END PARALLEL
END_PROVIDER

17
src/ezfio_files/lock.irp.f
View File

@ -9,4 +9,21 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), file_lock ]
call omp_init_lock(file_lock)
END_PROVIDER
! These functions need to be called because internal read and write are not thread safe.
subroutine lock_io()
implicit none
BEGIN_DOC
! Needs to be called because before doing I/O because internal read and write
! are not thread safe.
END_DOC
call omp_set_lock(file_lock)
end subroutine lock_io()
subroutine unlock_io()
implicit none
BEGIN_DOC
! Needs to be called because afterdoing I/O because internal read and write
! are not thread safe.
END_DOC
call omp_unset_lock(file_lock)
end subroutine lock_io()

7
src/fci/fci.irp.f
View File

@ -39,12 +39,19 @@ program fci
if (.not.is_zmq_slave) then
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
write(json_unit,json_array_open_fmt) 'fci'
if (do_pt2) then
call run_stochastic_cipsi
else
call run_cipsi
endif
write(json_unit,json_dict_uopen_fmt)
write(json_unit,json_dict_close_fmtx)
write(json_unit,json_array_close_fmtx)
call json_close
else
PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks

1
src/fci_tc_bi/NEED
View File

@ -1,3 +1,4 @@
json
tc_bi_ortho
davidson_undressed
cipsi_tc_bi_ortho

5
src/fci_tc_bi/diagonalize_ci.irp.f
View File

@ -49,9 +49,8 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
enddo
enddo
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef psi_l_coef_bi_ortho psi_r_coef_bi_ortho
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef
call save_tc_bi_ortho_wavefunction
end

6
src/fci_tc_bi/fci_tc_bi_ortho.irp.f
View File

@ -62,6 +62,7 @@ subroutine run_cipsi_tc
endif
endif
! ---
write(json_unit,json_array_open_fmt) 'fci_tc'
if (do_pt2) then
call run_stochastic_cipsi
@ -69,6 +70,11 @@ subroutine run_cipsi_tc
call run_cipsi
endif
write(json_unit,json_dict_uopen_fmt)
write(json_unit,json_dict_close_fmtx)
write(json_unit,json_array_close_fmtx)
call json_close
else
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
if(elec_alpha_num+elec_beta_num.ge.3)then

7
src/fci_tc_bi/generators.irp.f
View File

@ -43,9 +43,14 @@ END_PROVIDER
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
psi_det_sorted_tc_gen = psi_det_sorted_tc
psi_det_sorted_tc_gen = psi_det_sorted_tc
psi_coef_sorted_tc_gen = psi_coef_sorted_tc
psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
integer :: i
! do i = 1,N_det
! print*,'i = ',i
! call debug_det(psi_det_sorted_tc(1,1,i),N_int)
! enddo
END_PROVIDER

4
src/fci_tc_bi/save_energy.irp.f
View File

@ -4,6 +4,6 @@ subroutine save_energy(E,pt2)
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E(N_states), pt2(N_states)
call ezfio_set_fci_tc_energy(E(1:N_states))
call ezfio_set_fci_tc_energy_pt2(E(1:N_states)+pt2(1:N_states))
call ezfio_set_fci_tc_bi_energy(E(1:N_states))
call ezfio_set_fci_tc_bi_energy_pt2(E(1:N_states)+pt2(1:N_states))
end

32
src/fci_tc_bi/selectors.irp.f
View File

@ -18,15 +18,6 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
double precision :: norm, norm_max
call write_time(6)
N_det_selectors = N_det
norm = 1.d0
do i=1,N_det
norm = norm - psi_average_norm_contrib_tc(i)
if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
N_det_selectors = i
exit
endif
enddo
N_det_selectors = max(N_det_selectors,N_det_generators)
call write_int(6,N_det_selectors,'Number of selectors')
END_PROVIDER
@ -47,11 +38,9 @@ END_PROVIDER
enddo
do k=1,N_states
do i=1,N_det_selectors
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
! psi_selectors_coef_tc(i,1,k) = 1.d0
! psi_selectors_coef_tc(i,2,k) = 1.d0
enddo
enddo
@ -74,25 +63,6 @@ END_PROVIDER
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_rcoef_bi_orth_transp, (N_states, psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_lcoef_bi_orth_transp, (N_states, psi_det_size) ]
implicit none
integer :: i, k
psi_selectors_rcoef_bi_orth_transp = 0.d0
psi_selectors_lcoef_bi_orth_transp = 0.d0
print*,'N_det,N_det_selectors',N_det,N_det_selectors
do i = 1, N_det_selectors
do k = 1, N_states
psi_selectors_rcoef_bi_orth_transp(k,i) = psi_r_coef_sorted_bi_ortho(i,k)
psi_selectors_lcoef_bi_orth_transp(k,i) = psi_l_coef_sorted_bi_ortho(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size

1
src/hartree_fock/NEED
View File

@ -1,3 +1,4 @@
ao_one_e_ints
ao_two_e_ints
scf_utils
json

311
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -15,115 +15,59 @@
double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
ao_two_e_integral_alpha = 0.d0
ao_two_e_integral_beta = 0.d0
if (do_direct_integrals) then
if (do_ao_cholesky) then ! Use Cholesky-decomposed integrals
ao_two_e_integral_alpha(:,:) = ao_two_e_integral_alpha_chol(:,:)
ao_two_e_integral_beta (:,:) = ao_two_e_integral_beta_chol (:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
!$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
else ! Use integrals in AO basis set
allocate(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
ao_two_e_integral_alpha = 0.d0
ao_two_e_integral_beta = 0.d0
if (do_direct_integrals) then
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(static,64)
do p=1_8,q
call two_e_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
(ll(1)>ao_num) ) then
cycle
endif
k = kk(1)
i = ii(1)
l = ll(1)
j = jj(1)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,keys,values,p,q,r,s,i0,j0,k0,l0,&
!$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2,&
!$OMP local_threshold) &
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz,&
!$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
logical, external :: ao_two_e_integral_zero
if (ao_two_e_integral_zero(i,k,j,l)) then
cycle
endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
i0 = i
j0 = j
k0 = k
l0 = l
values(1) = 0.d0
local_threshold = ao_integrals_threshold/local_threshold
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)
c1 = SCF_density_matrix_ao_alpha(k,i)
c2 = SCF_density_matrix_ao_beta(k,i)
if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_two_e_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral
ao_two_e_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_two_e_integrals_in_map
allocate(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
integer(omp_lock_kind) :: lck(ao_num)
integer(map_size_kind) :: i8
integer :: ii(8), jj(8), kk(8), ll(8), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(static,1)
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(static,64)
do p=1_8,q
call two_e_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
(ll(1)>ao_num) ) then
cycle
endif
k = kk(1)
i = ii(1)
l = ll(1)
j = jj(1)
logical, external :: ao_two_e_integral_zero
if (ao_two_e_integral_zero(i,k,j,l)) then
cycle
endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
i0 = i
j0 = j
k0 = k
l0 = l
values(1) = 0.d0
local_threshold = ao_integrals_threshold/local_threshold
do k2=1,8
if (kk(k2)==0) then
cycle
@ -132,25 +76,162 @@
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)
c1 = SCF_density_matrix_ao_alpha(k,i)
c2 = SCF_density_matrix_ao_beta(k,i)
if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_two_e_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(k1)
ao_two_e_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral
ao_two_e_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral
integral = values(1)
ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral
ao_two_e_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_two_e_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer(map_size_kind) :: i8
integer :: ii(8), jj(8), kk(8), ll(8), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max,&
!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(static,1)
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(k1)
ao_two_e_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral
ao_two_e_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
endif
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha_chol, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta_chol , (ao_num, ao_num) ]
use map_module
implicit none
BEGIN_DOC
! Alpha and Beta Fock matrices in AO basis set
END_DOC
integer :: m,n,l,s,j
double precision :: integral
double precision, allocatable :: X(:), X2(:,:,:,:), X3(:,:,:,:)
allocate (X(cholesky_ao_num))
! X(j) = \sum_{mn} SCF_density_matrix_ao(m,n) * cholesky_ao(m,n,j)
call dgemm('T','N',cholesky_ao_num,1,ao_num*ao_num,1.d0, &
cholesky_ao, ao_num*ao_num, &
SCF_density_matrix_ao, ao_num*ao_num,0.d0, &
X, cholesky_ao_num)
!
! ao_two_e_integral_alpha(m,n) = \sum_{j} cholesky_ao(m,n,j) * X(j)
call dgemm('N','N',ao_num*ao_num,1,cholesky_ao_num, 1.d0, &
cholesky_ao, ao_num*ao_num, &
X, cholesky_ao_num, 0.d0, &
ao_two_e_integral_alpha_chol, ao_num*ao_num)
deallocate(X)
ao_two_e_integral_beta_chol = ao_two_e_integral_alpha_chol
allocate(X2(ao_num,ao_num,cholesky_ao_num,2))
! ao_two_e_integral_alpha_chol (l,s) -= cholesky_ao(l,m,j) * SCF_density_matrix_ao_beta (m,n) * cholesky_ao(n,s,j)
call dgemm('N','N',ao_num,ao_num*cholesky_ao_num,ao_num, 1.d0, &
SCF_density_matrix_ao_alpha, ao_num, &
cholesky_ao, ao_num, 0.d0, &
X2(1,1,1,1), ao_num)
call dgemm('N','N',ao_num,ao_num*cholesky_ao_num,ao_num, 1.d0, &
SCF_density_matrix_ao_beta, ao_num, &
cholesky_ao, ao_num, 0.d0, &
X2(1,1,1,2), ao_num)
allocate(X3(ao_num,cholesky_ao_num,ao_num,2))
do s=1,ao_num
do j=1,cholesky_ao_num
do m=1,ao_num
X3(m,j,s,1) = X2(m,s,j,1)
X3(m,j,s,2) = X2(m,s,j,2)
enddo
enddo
enddo
deallocate(X2)
call dgemm('N','N',ao_num,ao_num,ao_num*cholesky_ao_num, -1.d0, &
cholesky_ao, ao_num, &
X3(1,1,1,1), ao_num*cholesky_ao_num, 1.d0, &
ao_two_e_integral_alpha_chol, ao_num)
call dgemm('N','N',ao_num,ao_num,ao_num*cholesky_ao_num, -1.d0, &
cholesky_ao, ao_num, &
X3(1,1,1,2), ao_num*cholesky_ao_num, 1.d0, &
ao_two_e_integral_beta_chol, ao_num)
deallocate(X3)
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]

9
src/hartree_fock/scf.irp.f
View File

@ -80,9 +80,14 @@ subroutine run
mo_label = 'Orthonormalized'
call Roothaan_Hall_SCF
call ezfio_set_hartree_fock_energy(SCF_energy)
write(json_unit,json_array_open_fmt) 'scf'
call Roothaan_Hall_SCF
write(json_unit,json_array_close_fmtx)
call json_close
call ezfio_set_hartree_fock_energy(SCF_energy)
end

24
src/iterations/EZFIO.cfg
View File

@ -1,24 +0,0 @@
[n_iter]
interface: ezfio
doc: Number of saved iterations
type:integer
default: 1
[n_det_iterations]
interface: ezfio, provider
doc: Number of determinants at each iteration
type: integer
size: (100)
[energy_iterations]
interface: ezfio, provider
doc: The variational energy at each iteration
type: double precision
size: (determinants.n_states,100)
[pt2_iterations]
interface: ezfio, provider
doc: The |PT2| correction at each iteration
type: double precision
size: (determinants.n_states,100)

37
src/iterations/io.irp.f
View File

@ -1,37 +0,0 @@
BEGIN_PROVIDER [ integer, n_iter ]
implicit none
BEGIN_DOC
! number of iterations
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
double precision :: zeros(N_states,100)
integer :: izeros(100)
zeros = 0.d0
izeros = 0
call ezfio_set_iterations_n_iter(0)
call ezfio_set_iterations_energy_iterations(zeros)
call ezfio_set_iterations_pt2_iterations(zeros)
call ezfio_set_iterations_n_det_iterations(izeros)
n_iter = 1
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( n_iter, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read n_iter with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER

91
src/iterations/iterations.irp.f
View File

@ -1,42 +1,65 @@
BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ]
implicit none
BEGIN_DOC
! Extrapolated energy, using E_var = f(PT2) where PT2=0
END_DOC
integer :: i
do i=1,min(N_states,N_det)
call extrapolate_data(N_iter, &
energy_iterations(i,1:N_iter), &
pt2_iterations(i,1:N_iter), &
extrapolated_energy(1:N_iter,i))
enddo
END_PROVIDER
subroutine save_iterations(e_, pt2_,n_)
BEGIN_PROVIDER [ integer, N_iter ]
implicit none
BEGIN_DOC
! Update the energy in the EZFIO file.
! Number of CIPSI iterations
END_DOC
integer, intent(in) :: n_
double precision, intent(in) :: e_(N_states), pt2_(N_states)
integer :: i
if (N_iter == 101) then
do i=2,N_iter-1
energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter)
N_iter = 0
END_PROVIDER
BEGIN_PROVIDER [ integer, N_iter_max ]
implicit none
BEGIN_DOC
! Max number of iterations for extrapolations
END_DOC
N_iter_max = 8
END_PROVIDER
BEGIN_PROVIDER [ double precision, energy_iterations , (n_states,N_iter_max) ]
&BEGIN_PROVIDER [ double precision, pt2_iterations , (n_states,N_iter_max) ]
&BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter_max,N_states) ]
implicit none
BEGIN_DOC
! The energy at each iteration for the extrapolations
END_DOC
energy_iterations = 0.d0
pt2_iterations = 0.d0
extrapolated_energy = 0.d0
END_PROVIDER
subroutine increment_n_iter(e, pt2_data)
use selection_types
implicit none
BEGIN_DOC
! Does what is necessary to increment n_iter
END_DOC
double precision, intent(in) :: e(*)
type(pt2_type), intent(in) :: pt2_data
integer :: k, i
if (N_det < N_states) return
if (N_iter < N_iter_max) then
N_iter += 1
else
do k=2,N_iter
energy_iterations(1:N_states,k-1) = energy_iterations(1:N_states,k)
pt2_iterations(1:N_states,k-1) = pt2_iterations(1:N_states,k)
enddo
N_iter = N_iter-1
TOUCH N_iter
endif
energy_iterations(1:N_states,N_iter) = e(1:N_states)
pt2_iterations(1:N_states,N_iter) = pt2_data % rpt2(1:N_states)
energy_iterations(1:N_states,N_iter) = e_(1:N_states)
pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
n_det_iterations(N_iter) = n_
call ezfio_set_iterations_N_iter(N_iter)
call ezfio_set_iterations_energy_iterations(energy_iterations)
call ezfio_set_iterations_pt2_iterations(pt2_iterations)
call ezfio_set_iterations_n_det_iterations(n_det_iterations)
if (N_iter < 2) then
extrapolated_energy(1,:) = energy_iterations(:,1) + pt2_iterations(:,1)
extrapolated_energy(2,:) = energy_iterations(:,2) + pt2_iterations(:,2)
else
do i=1,N_states
call extrapolate_data(N_iter, &
energy_iterations(i,1:N_iter), &
pt2_iterations(i,1:N_iter), &
extrapolated_energy(1:N_iter,i))
enddo
endif
end

14
src/iterations/print_extrapolation.irp.f
View File

@ -5,10 +5,14 @@ subroutine print_extrapolated_energy
END_DOC
integer :: i,k
integer :: N_states_p, N_iter_p
if (N_iter< 2) then
return
endif
N_states_p = min(N_states,N_det)
N_iter_p = min(N_iter, 8)
write(*,'(A)') ''
write(*,'(A)') 'Extrapolated energies'
write(*,'(A)') '------------------------'
@ -20,20 +24,20 @@ subroutine print_extrapolated_energy
write(*,*) '=========== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy'
write(*,*) '=========== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1)
do k=2,N_iter_p
write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter_p+1-k), extrapolated_energy(k,1)
enddo
write(*,*) '=========== ', '==================='
do i=2, min(N_states,N_det)
do i=2, N_states_p
print *, ''
print *, 'State ', i
print *, ''
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
do k=2,N_iter_p
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
enddo

24
src/iterations_tc/EZFIO.cfg
View File

@ -1,24 +0,0 @@
[n_iter]
interface: ezfio
doc: Number of saved iterations
type:integer
default: 1
[n_det_iterations]
interface: ezfio, provider
doc: Number of determinants at each iteration
type: integer
size: (100)
[energy_iterations]
interface: ezfio, provider
doc: The variational energy at each iteration
type: double precision
size: (determinants.n_states,100)
[pt2_iterations]
interface: ezfio, provider
doc: The |PT2| correction at each iteration
type: double precision
size: (determinants.n_states,100)

0
src/iterations_tc/NEED
View File

37
src/iterations_tc/io.irp.f
View File

@ -1,37 +0,0 @@
BEGIN_PROVIDER [ integer, n_iter ]
implicit none
BEGIN_DOC
! number of iterations
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
double precision :: zeros(N_states,100)
integer :: izeros(100)
zeros = 0.d0
izeros = 0
call ezfio_set_iterations_n_iter(0)
call ezfio_set_iterations_energy_iterations(zeros)
call ezfio_set_iterations_pt2_iterations(zeros)
call ezfio_set_iterations_n_det_iterations(izeros)
n_iter = 1
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( n_iter, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read n_iter with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER

43
src/iterations_tc/iterations.irp.f
View File

@ -1,43 +0,0 @@
BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ]
implicit none
BEGIN_DOC
! Extrapolated energy, using E_var = f(PT2) where PT2=0
END_DOC
! integer :: i
extrapolated_energy = 0.D0
END_PROVIDER
subroutine get_extrapolated_energy(Niter,ept2,pt1,extrap_energy)
implicit none
integer, intent(in) :: Niter
double precision, intent(in) :: ept2(Niter),pt1(Niter),extrap_energy(Niter)
call extrapolate_data(Niter,ept2,pt1,extrap_energy)
end
subroutine save_iterations(e_, pt2_,n_)
implicit none
BEGIN_DOC
! Update the energy in the EZFIO file.
END_DOC
integer, intent(in) :: n_
double precision, intent(in) :: e_(N_states), pt2_(N_states)
integer :: i
if (N_iter == 101) then
do i=2,N_iter-1
energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter)
enddo
N_iter = N_iter-1
TOUCH N_iter
endif
energy_iterations(1:N_states,N_iter) = e_(1:N_states)
pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
n_det_iterations(N_iter) = n_
call ezfio_set_iterations_N_iter(N_iter)
call ezfio_set_iterations_energy_iterations(energy_iterations)
call ezfio_set_iterations_pt2_iterations(pt2_iterations)
call ezfio_set_iterations_n_det_iterations(n_det_iterations)
end

46
src/iterations_tc/print_extrapolation.irp.f
View File

@ -1,46 +0,0 @@
subroutine print_extrapolated_energy
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer :: i,k
if (N_iter< 2) then
return
endif
write(*,'(A)') ''
write(*,'(A)') 'Extrapolated energies'
write(*,'(A)') '------------------------'
write(*,'(A)') ''
print *, ''
print *, 'State ', 1
print *, ''
write(*,*) '=========== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy'
write(*,*) '=========== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1)
enddo
write(*,*) '=========== ', '==================='
do i=2, min(N_states,N_det)
print *, ''
print *, 'State ', i
print *, ''
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
enddo
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
enddo
print *, ''
end subroutine

104
src/iterations_tc/print_summary.irp.f
View File

@ -1,104 +0,0 @@
subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
use selection_types
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer, intent(in) :: n_det_, n_configuration_, n_st
double precision, intent(in) :: e_(n_st), s2_(n_st)
type(pt2_type) , intent(in) :: pt2_data, pt2_data_err
integer :: i, k
integer :: N_states_p
character*(9) :: pt2_string
character*(512) :: fmt
if (do_pt2) then
pt2_string = ' '
else
pt2_string = '(approx)'
endif
N_states_p = min(N_det_,n_st)
print *, ''
print '(A,I12)', 'Summary at N_det = ', N_det_
print '(A)', '-----------------------------------'
print *, ''
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
write(*,fmt) ('State',k, k=1,N_states_p)
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
write(*,fmt) '# E ', e_(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
endif
write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
write(*,fmt) '# rPT2'//pt2_string, (pt2_data % rpt2(k), pt2_data_err % rpt2(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_data % pt2(k),pt2_data_err % pt2(k), k=1,N_states_p)
write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_data % rpt2(k),pt2_data_err % rpt2(k), k=1,N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1))*27.211396641308d0, k=1,N_states_p)
endif
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
print *, ''
print *, 'N_det = ', N_det_
print *, 'N_states = ', n_st
if (s2_eig) then
print *, 'N_cfg = ', N_configuration_
if (only_expected_s2) then
print *, 'N_csf = ', N_csf
endif
endif
print *, ''
do k=1, N_states_p
print*,'* State ',k
print *, '< S^2 > = ', s2_(k)
print *, 'E = ', e_(k)
print *, 'Variance = ', pt2_data % variance(k), ' +/- ', pt2_data_err % variance(k)
print *, 'PT norm = ', dsqrt(pt2_data % overlap(k,k)), ' +/- ', 0.5d0*dsqrt(pt2_data % overlap(k,k)) * pt2_data_err % overlap(k,k) / (pt2_data % overlap(k,k))
print *, 'PT2 = ', pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
print *, 'rPT2 = ', pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
print *, ''
enddo
print *, '-----'
if(n_st.gt.1)then
print *, 'Variational Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i) - e_(1)), &
(e_(i) - e_(1)) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0
enddo
endif
! call print_energy_components()
end subroutine

5
src/json/EZFIO.cfg Normal file
View File

@ -0,0 +1,5 @@
[empty]
type: logical
doc: Needed to create the json directory
interface: ezfio

1
src/json/NEED Normal file
View File

@ -0,0 +1 @@
ezfio_files

5
src/json/README.rst Normal file
View File

@ -0,0 +1,5 @@
====
json
====
JSON files to simplify getting output information from QP.

45
src/json/json.irp.f Normal file
View File

@ -0,0 +1,45 @@
BEGIN_PROVIDER [ character*(128), json_filename ]
implicit none
BEGIN_DOC
! Fortran unit of the JSON file
END_DOC
integer, external :: getUnitAndOpen
integer :: counter
character*(128) :: prefix
logical :: exists
prefix = trim(ezfio_filename)//'/json/'
call lock_io
exists = .True.
counter = 0
do while (exists)
counter += 1
write(json_filename, '(A,I5.5,A)') trim(prefix), counter, '.json'
INQUIRE(FILE=trim(json_filename), EXIST=exists)
enddo
call unlock_io
END_PROVIDER
BEGIN_PROVIDER [ integer, json_unit]
implicit none
BEGIN_DOC
! Unit file for JSON output
END_DOC
integer, external :: getUnitAndOpen
call ezfio_set_json_empty(.False.)
call lock_io
json_unit = getUnitAndOpen(json_filename, 'w')
write(json_unit, '(A)') '{'
call unlock_io
END_PROVIDER
subroutine json_close
call lock_io
write(json_unit, '(A)') '}'
close(json_unit)
call unlock_io
FREE json_unit
end

46
src/json/json_formats.irp.f Normal file
View File

@ -0,0 +1,46 @@
BEGIN_PROVIDER [ character*(64), json_int_fmt ]
&BEGIN_PROVIDER [ character*(64), json_int_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_real_fmt ]
&BEGIN_PROVIDER [ character*(64), json_real_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_str_fmt ]
&BEGIN_PROVIDER [ character*(64), json_str_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_true_fmt ]
&BEGIN_PROVIDER [ character*(64), json_true_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_false_fmt ]
&BEGIN_PROVIDER [ character*(64), json_false_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_array_open_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_close_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_close_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_close_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_dict_open_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_close_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_close_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_close_fmtx ]
implicit none
BEGIN_DOC
! Formats for JSON output.
! x: used to mark the last write (no comma)
END_DOC
json_int_fmt = '('' "'',A,''": '',I10,'','')'
json_int_fmtx = '('' "'',A,''": '',I10)'
json_real_fmt = '('' "'',A,''": '',E22.15,'','')'
json_real_fmtx = '('' "'',A,''": '',E22.15)'
json_str_fmt = '('' "'',A,''": "'',A,''",'')'
json_str_fmtx = '('' "'',A,''": "'',A,''"'')'
json_true_fmt = '('' "'',A,''": true,'')'
json_true_fmtx = '('' "'',A,''": true'')'
json_false_fmt = '('' "'',A,''": false,'')'
json_false_fmtx = '('' "'',A,''": false'')'
json_array_open_fmt = '('' "'',A,''": ['')'
json_array_uopen_fmt = '('' ['')'
json_array_close_fmt = '('' ],'')'
json_array_close_uopen_fmt = '('' ], ['')'
json_array_close_fmtx = '('' ]'')'
json_dict_open_fmt = '('' "'',A,''": {'')'
json_dict_uopen_fmt = '('' {'')'
json_dict_close_fmt = '('' },'')'
json_dict_close_uopen_fmt = '('' }, {'')'
json_dict_close_fmtx = '('' }'')'
END_PROVIDER

4
src/kohn_sham/ks_scf.irp.f
View File

@ -90,7 +90,11 @@ subroutine run
! Choose SCF algorithm
write(json_unit,*) '"scf" : ['
call Roothaan_Hall_SCF
write(json_unit,*) ']'
call json_close
end

23
src/kohn_sham/print_mos.irp.f Normal file
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@ -0,0 +1,23 @@
program print_mos
implicit none
integer :: i,nx
double precision :: r(3), xmax, dx, accu
double precision, allocatable :: mos_array(:)
double precision:: alpha,envelop
allocate(mos_array(mo_num))
xmax = 5.d0
nx = 1000
dx=xmax/dble(nx)
r = 0.d0
alpha = 0.5d0
do i = 1, nx
call give_all_mos_at_r(r,mos_array)
accu = mos_array(3)**2+mos_array(4)**2+mos_array(5)**2
accu = dsqrt(accu)
envelop = (1.d0 - dexp(-alpha * r(3)**2))
write(33,'(100(F16.10,X))')r(3), mos_array(1), mos_array(2), accu, envelop
r(3) += dx
enddo
end

3
src/kohn_sham_rs/rs_ks_scf.irp.f
View File

@ -93,7 +93,10 @@ subroutine run
level_shift += 1.d0
touch level_shift
write(json_unit,*) '"scf" : ['
call Roothaan_Hall_SCF
write(json_unit,*) ']'
call json_close
call ezfio_set_kohn_sham_rs_energy(SCF_energy)
write(*, '(A22,X,F16.10)') 'one_e_energy = ',one_e_energy

7
src/mo_basis/mo_class.irp.f
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@ -1,8 +1,3 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
implicit none
BEGIN_DOC
@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER

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