9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-07 00:25:57 +02:00

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

This commit is contained in:
AbdAmmar 2023-05-12 19:48:35 +02:00 committed by GitHub
commit 22228b868f
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
276 changed files with 47993 additions and 1917 deletions

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@ -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: |

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@ -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

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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

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@ -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

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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)

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@ -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

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@ -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 ) )

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

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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)
;;

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@ -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
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@ -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=" & ")
#

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@ -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")

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@ -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')",
""]

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
View File

@ -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))

View File

@ -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
View File

@ -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

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)

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)