mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 14:43:50 +01:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
Emmanuel Giner LCT
commit
d35131967c
4
bin/python
Executable file
4
bin/python
Executable file
@ -0,0 +1,4 @@
|
||||
#!/bin/bash
|
||||
|
||||
exec python3 $@
|
||||
|
||||
@ -256,6 +256,7 @@ def write_ezfio(res, filename):
|
||||
|
||||
MoTag = res.determinants_mo_type
|
||||
ezfio.set_mo_basis_mo_label('Orthonormalized')
|
||||
ezfio.set_determinants_mo_label('Orthonormalized')
|
||||
MO_type = MoTag
|
||||
allMOs = res.mo_sets[MO_type]
|
||||
|
||||
|
||||
@ -127,6 +127,7 @@ def main(arguments):
|
||||
l_repository = list(d_tmp.keys())
|
||||
if l_repository == []:
|
||||
l_result = []
|
||||
l_plugins = []
|
||||
else:
|
||||
m_instance = ModuleHandler(l_repository)
|
||||
l_plugins = [module for module in m_instance.l_module]
|
||||
|
||||
@ -97,6 +97,8 @@ if [[ $dets -eq 1 ]] ; then
|
||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
||||
rm --force -- ${ezfio}/determinants/n_det_qp_edit
|
||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
|
||||
rm --force -- ${ezfio}/tc_bi_ortho/psi_{l,r}_coef_bi_ortho.gz
|
||||
|
||||
fi
|
||||
|
||||
if [[ $mos -eq 1 ]] ; then
|
||||
|
||||
3
bin/qpsh
3
bin/qpsh
@ -1,6 +1,7 @@
|
||||
#!/bin/bash
|
||||
|
||||
export QP_ROOT=$(dirname "$(readlink -f "$0")")/..
|
||||
REALPATH=$( cd "$(dirname "$0")" ; pwd -P )
|
||||
export QP_ROOT=${REALPATH}/..
|
||||
|
||||
bash --init-file <(cat << EOF
|
||||
[[ -f /etc/bashrc ]] && source /etc/bashrc
|
||||
|
||||
23
bin/zcat
Executable file
23
bin/zcat
Executable file
@ -0,0 +1,23 @@
|
||||
#!/bin/bash
|
||||
|
||||
# On Darwin: try gzcat if available, otherwise use Python
|
||||
|
||||
if [[ $(uname -s) = Darwin ]] ; then
|
||||
which gzcat &> /dev/null
|
||||
if [[ $? -eq 0 ]] ; then
|
||||
exec gzcat $@
|
||||
else
|
||||
|
||||
exec python3 << EOF
|
||||
import sys
|
||||
import gzip
|
||||
with gzip.open("$1", "rt") as f:
|
||||
print(f.read())
|
||||
EOF
|
||||
fi
|
||||
else
|
||||
SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
|
||||
command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
|
||||
exec $command $@
|
||||
fi
|
||||
|
||||
@ -10,7 +10,7 @@
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
|
||||
LAPACK_LIB : -lblas -llapack
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
||||
|
||||
@ -13,7 +13,7 @@
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
|
||||
LAPACK_LIB : -larmpl_lp64_mp
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
||||
|
||||
@ -10,7 +10,7 @@
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
|
||||
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
|
||||
LAPACK_LIB : -llapack -lblas
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
|
||||
|
||||
@ -10,7 +10,7 @@
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
|
||||
LAPACK_LIB : -lblas -llapack
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
||||
|
||||
62
config/gfortran_macos.cfg
Normal file
62
config/gfortran_macos.cfg
Normal file
@ -0,0 +1,62 @@
|
||||
# Common flags
|
||||
##############
|
||||
#
|
||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
||||
# -I . : Include the curent directory (Mandatory)
|
||||
#
|
||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy
|
||||
LAPACK_LIB : -llapack -lblas
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS
|
||||
|
||||
# Global options
|
||||
################
|
||||
#
|
||||
# 1 : Activate
|
||||
# 0 : Deactivate
|
||||
#
|
||||
[OPTION]
|
||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
||||
CACHE : 0 ; Enable cache_compile.py
|
||||
OPENMP : 1 ; Append OpenMP flags
|
||||
|
||||
# Optimization flags
|
||||
####################
|
||||
#
|
||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
||||
# It also enables optimizations that are not valid
|
||||
# for all standard-compliant programs. It turns on
|
||||
# -ffast-math and the Fortran-specific
|
||||
# -fno-protect-parens and -fstack-arrays.
|
||||
[OPT]
|
||||
FCFLAGS : -Ofast -march=native
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -Ofast
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
#
|
||||
[DEBUG]
|
||||
FCFLAGS : -fcheck=all -g
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -fopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
||||
@ -10,7 +10,7 @@
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpif90 -ffree-line-length-none -I . -g -fPIC
|
||||
FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
|
||||
LAPACK_LIB : -lblas -llapack
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
|
||||
|
||||
@ -10,7 +10,7 @@
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
|
||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
|
||||
LAPACK_LIB : -lopenblas
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
||||
|
||||
38
configure
vendored
38
configure
vendored
@ -19,7 +19,11 @@ git submodule init
|
||||
git submodule update
|
||||
|
||||
# Update ARM or x86 dependencies
|
||||
ARCHITECTURE=$(uname -m)
|
||||
SYSTEM=$(uname -s)
|
||||
if [[ $SYSTEM = "Linux" ]] ; then
|
||||
SYSTEM=""
|
||||
fi
|
||||
ARCHITECTURE=$(uname -m)$SYSTEM
|
||||
cd ${QP_ROOT}/external/qp2-dependencies
|
||||
git checkout master
|
||||
git pull
|
||||
@ -191,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
||||
fi
|
||||
|
||||
if [[ ${PACKAGES} = all ]] ; then
|
||||
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl"
|
||||
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
|
||||
fi
|
||||
|
||||
|
||||
@ -211,6 +215,7 @@ EOF
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
||||
rm -rf trexio-${VERSION}
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
|
||||
@ -224,6 +229,7 @@ EOF
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
||||
rm -rf trexio-${VERSION}
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
|
||||
@ -231,15 +237,28 @@ EOF
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl ]] ; then
|
||||
|
||||
VERSION=0.5.3
|
||||
VERSION=0.5.4
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
||||
rm -rf qmckl-${VERSION}
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
|
||||
|
||||
VERSION=0.5.4
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
||||
rm -rf qmckl-${VERSION}
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = gmp ]] ; then
|
||||
@ -260,6 +279,7 @@ EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
|
||||
cd zeromq-*
|
||||
[[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh
|
||||
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
|
||||
make -j 8
|
||||
make install
|
||||
@ -378,15 +398,15 @@ fi
|
||||
|
||||
TREXIO=$(find_lib -ltrexio)
|
||||
if [[ ${TREXIO} = $(not_found) ]] ; then
|
||||
error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
|
||||
error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
|
||||
fail
|
||||
fi
|
||||
|
||||
QMCKL=$(find_lib -lqmckl)
|
||||
if [[ ${QMCKL} = $(not_found) ]] ; then
|
||||
error "QMCkl (qmckl) is not installed."
|
||||
fail
|
||||
fi
|
||||
#QMCKL=$(find_lib -lqmckl)
|
||||
#if [[ ${QMCKL} = $(not_found) ]] ; then
|
||||
# error "QMCkl (qmckl | qmckl-intel) is not installed."
|
||||
# fail
|
||||
#fi
|
||||
|
||||
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
|
||||
if [[ ${F77ZMQ} = $(not_found) ]] ; then
|
||||
|
||||
@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY
|
||||
|
||||
export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
|
||||
|
||||
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
|
||||
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
|
||||
|
||||
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
|
||||
|
||||
|
||||
2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
|
||||
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
|
||||
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
|
||||
@ -13,6 +13,7 @@ module Determinants_by_hand : sig
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
state_average_weight : Positive_float.t array;
|
||||
mo_label : MO_label.t;
|
||||
} [@@deriving sexp]
|
||||
val read : ?full:bool -> unit -> t option
|
||||
val write : ?force:bool -> t -> unit
|
||||
@ -34,11 +35,21 @@ end = struct
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
state_average_weight : Positive_float.t array;
|
||||
mo_label : MO_label.t;
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "determinants";;
|
||||
|
||||
let read_mo_label () =
|
||||
if not (Ezfio.has_determinants_mo_label ()) then
|
||||
if Ezfio.has_mo_basis_mo_label () then (
|
||||
let label = Ezfio.get_mo_basis_mo_label () in
|
||||
Ezfio.set_determinants_mo_label label) ;
|
||||
Ezfio.get_determinants_mo_label ()
|
||||
|> MO_label.of_string
|
||||
;;
|
||||
|
||||
let read_n_int () =
|
||||
if not (Ezfio.has_determinants_n_int()) then
|
||||
Ezfio.get_mo_basis_mo_num ()
|
||||
@ -290,6 +301,10 @@ end = struct
|
||||
Ezfio.set_determinants_psi_det_qp_edit r
|
||||
;;
|
||||
|
||||
let write_mo_label a =
|
||||
MO_label.to_string a
|
||||
|> Ezfio.set_determinants_mo_label
|
||||
|
||||
|
||||
let read ?(full=true) () =
|
||||
|
||||
@ -311,6 +326,7 @@ end = struct
|
||||
psi_det = read_psi_det ~read_only () ;
|
||||
n_states = read_n_states () ;
|
||||
state_average_weight = read_state_average_weight () ;
|
||||
mo_label = read_mo_label () ;
|
||||
}
|
||||
with _ -> None
|
||||
else
|
||||
@ -328,6 +344,7 @@ end = struct
|
||||
psi_det ;
|
||||
n_states ;
|
||||
state_average_weight ;
|
||||
mo_label ;
|
||||
} =
|
||||
write_n_int n_int ;
|
||||
write_bit_kind bit_kind;
|
||||
@ -340,7 +357,9 @@ end = struct
|
||||
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
|
||||
write_psi_det ~n_int:n_int ~n_det:n_det psi_det
|
||||
end;
|
||||
write_state_average_weight state_average_weight
|
||||
write_state_average_weight state_average_weight ;
|
||||
write_mo_label mo_label ;
|
||||
()
|
||||
;;
|
||||
|
||||
|
||||
@ -545,6 +564,8 @@ psi_det = %s
|
||||
let bitkind =
|
||||
Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
|
||||
|> Bit_kind.to_int)
|
||||
and mo_label =
|
||||
Printf.sprintf "(mo_label %s)" (MO_label.to_string @@ read_mo_label ())
|
||||
and n_int =
|
||||
Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
|
||||
and n_states =
|
||||
@ -553,7 +574,7 @@ psi_det = %s
|
||||
Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
|
||||
in
|
||||
let s =
|
||||
String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
|
||||
String.concat "" [ header ; mo_label ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
|
||||
in
|
||||
|
||||
|
||||
|
||||
@ -58,17 +58,32 @@ let int_of_atom_id : atom_id -> int = fun x -> x
|
||||
let float_of_distance : float StringMap.t -> distance -> float =
|
||||
fun map -> function
|
||||
| Value x -> x
|
||||
| Label s -> StringMap.find s map
|
||||
| Label s -> begin
|
||||
try StringMap.find s map with
|
||||
| Not_found ->
|
||||
Printf.sprintf "Zmatrix error: distance %s undefined" s
|
||||
|> failwith
|
||||
end
|
||||
|
||||
let float_of_angle : float StringMap.t -> angle -> float =
|
||||
fun map -> function
|
||||
| Value x -> x
|
||||
| Label s -> StringMap.find s map
|
||||
| Label s -> begin
|
||||
try StringMap.find s map with
|
||||
| Not_found ->
|
||||
Printf.sprintf "Zmatrix error: angle %s undefined" s
|
||||
|> failwith
|
||||
end
|
||||
|
||||
let float_of_dihedral : float StringMap.t -> dihedral -> float =
|
||||
fun map -> function
|
||||
| Value x -> x
|
||||
| Label s -> StringMap.find s map
|
||||
| Label s -> begin
|
||||
try StringMap.find s map with
|
||||
| Not_found ->
|
||||
Printf.sprintf "Zmatrix error: dihedral %s undefined" s
|
||||
|> failwith
|
||||
end
|
||||
|
||||
|
||||
type line =
|
||||
|
||||
@ -154,8 +154,8 @@ let input_ezfio = "
|
||||
|
||||
* N_int_number : int
|
||||
determinants_n_int
|
||||
1 : 30
|
||||
N_int > 30
|
||||
1 : 128
|
||||
N_int > 128
|
||||
|
||||
* Det_number : int
|
||||
determinants_n_det
|
||||
|
||||
1
plugins/.gitignore
vendored
1
plugins/.gitignore
vendored
@ -1,2 +1 @@
|
||||
*
|
||||
|
||||
|
||||
@ -4,3 +4,4 @@ becke_numerical_grid
|
||||
mo_one_e_ints
|
||||
dft_utils_in_r
|
||||
tc_keywords
|
||||
hamiltonian
|
||||
@ -98,7 +98,7 @@ double precision function phi_j_erf_mu_r_phi(i, j, mu_in, C_center)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function phi_j_erf_mu_r_phi
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -201,7 +201,7 @@ subroutine erf_mu_gauss_ij_ao(i, j, mu, C_center, delta, gauss_ints)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine erf_mu_gauss_ij_ao
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -266,7 +266,7 @@ subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine NAI_pol_x_mult_erf_ao
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -340,7 +340,7 @@ subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_
|
||||
|
||||
deallocate(integral)
|
||||
|
||||
end subroutine NAI_pol_x_mult_erf_ao_v0
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -420,7 +420,7 @@ subroutine NAI_pol_x_mult_erf_ao_v(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_i
|
||||
|
||||
deallocate(integral)
|
||||
|
||||
end subroutine NAI_pol_x_mult_erf_ao_v
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -479,7 +479,7 @@ double precision function NAI_pol_x_mult_erf_ao_x(i_ao, j_ao, mu_in, C_center)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function NAI_pol_x_mult_erf_ao_x
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -538,7 +538,7 @@ double precision function NAI_pol_x_mult_erf_ao_y(i_ao, j_ao, mu_in, C_center)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function NAI_pol_x_mult_erf_ao_y
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -597,7 +597,7 @@ double precision function NAI_pol_x_mult_erf_ao_z(i_ao, j_ao, mu_in, C_center)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function NAI_pol_x_mult_erf_ao_z
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -667,7 +667,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_x(i_ao, j_ao, beta, B_cen
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function NAI_pol_x_mult_erf_ao_with1s_x
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -737,7 +737,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_y(i_ao, j_ao, beta, B_cen
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function NAI_pol_x_mult_erf_ao_with1s_y
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -807,7 +807,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_z(i_ao, j_ao, beta, B_cen
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function NAI_pol_x_mult_erf_ao_with1s_z
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -880,7 +880,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_cen
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine NAI_pol_x_mult_erf_ao_with1s
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -967,7 +967,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v0(i_ao, j_ao, beta, B_center, LD_B, mu_
|
||||
|
||||
deallocate(integral)
|
||||
|
||||
end subroutine NAI_pol_x_mult_erf_ao_with1s_v0
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1057,7 +1057,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v(i_ao, j_ao, beta, B_center, LD_B, mu_i
|
||||
|
||||
deallocate(integral)
|
||||
|
||||
end subroutine NAI_pol_x_mult_erf_ao_with1s_v
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1175,7 +1175,7 @@ subroutine NAI_pol_x2_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_ce
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine NAI_pol_x2_mult_erf_ao_with1s
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1241,7 +1241,7 @@ subroutine NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine NAI_pol_x2_mult_erf_ao
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1320,7 +1320,7 @@ subroutine NAI_pol_012_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_c
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine NAI_pol_012_mult_erf_ao_with1s
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1328,7 +1328,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Computes the following integral :
|
||||
! Computes the following integrals :
|
||||
!
|
||||
! int(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
|
||||
!
|
||||
@ -1395,7 +1395,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine NAI_pol_012_mult_erf_ao
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -152,7 +152,7 @@ double precision function overlap_gauss_r12_ao(D_center, delta, i, j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function overlap_gauss_r12_ao
|
||||
end
|
||||
|
||||
! --
|
||||
|
||||
@ -199,7 +199,7 @@ double precision function overlap_abs_gauss_r12_ao(D_center, delta, i, j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function overlap_gauss_r12_ao
|
||||
end
|
||||
|
||||
! --
|
||||
|
||||
@ -257,7 +257,7 @@ subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_
|
||||
|
||||
deallocate(analytical_j)
|
||||
|
||||
end subroutine overlap_gauss_r12_ao_v
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -327,7 +327,7 @@ double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center,
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function overlap_gauss_r12_ao_with1s
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -420,7 +420,86 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
|
||||
|
||||
deallocate(fact_g, G_center, analytical_j)
|
||||
|
||||
end subroutine overlap_gauss_r12_ao_with1s_v
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine overlap_gauss_r12_ao_012(D_center, delta, i, j, ints)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Computes the following integrals :
|
||||
!
|
||||
! ints(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
|
||||
!
|
||||
! ints(2) = $\int_{-\infty}^{infty} dr x^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
|
||||
! ints(3) = $\int_{-\infty}^{infty} dr y^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
|
||||
! ints(4) = $\int_{-\infty}^{infty} dr z^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
|
||||
!
|
||||
! ints(5) = $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
|
||||
! ints(6) = $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
|
||||
! ints(7) = $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
|
||||
!
|
||||
END_DOC
|
||||
|
||||
include 'utils/constants.include.F'
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i, j
|
||||
double precision, intent(in) :: delta, D_center(3)
|
||||
double precision, intent(out) :: ints(7)
|
||||
|
||||
integer :: k, l, m
|
||||
integer :: power_A(3), power_B(3), power_A1(3), power_A2(3)
|
||||
double precision :: A_center(3), B_center(3), alpha, beta, coef1, coef
|
||||
double precision :: integral0, integral1, integral2
|
||||
|
||||
double precision, external :: overlap_gauss_r12
|
||||
|
||||
ints = 0.d0
|
||||
|
||||
if(ao_overlap_abs(j,i).lt.1.d-12) then
|
||||
return
|
||||
endif
|
||||
|
||||
power_A(1:3) = ao_power(i,1:3)
|
||||
power_B(1:3) = ao_power(j,1:3)
|
||||
|
||||
A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
|
||||
B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
|
||||
|
||||
do l = 1, ao_prim_num(i)
|
||||
alpha = ao_expo_ordered_transp (l,i)
|
||||
coef1 = ao_coef_normalized_ordered_transp(l,i)
|
||||
|
||||
do k = 1, ao_prim_num(j)
|
||||
beta = ao_expo_ordered_transp(k,j)
|
||||
coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
|
||||
|
||||
if(dabs(coef) .lt. 1d-12) cycle
|
||||
|
||||
integral0 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
|
||||
|
||||
ints(1) += coef * integral0
|
||||
|
||||
do m = 1, 3
|
||||
power_A1 = power_A
|
||||
power_A1(m) += 1
|
||||
integral1 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A1, power_B, alpha, beta)
|
||||
ints(1+m) += coef * (integral1 + A_center(m)*integral0)
|
||||
|
||||
power_A2 = power_A
|
||||
power_A2(m) += 2
|
||||
integral2 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A2, power_B, alpha, beta)
|
||||
ints(4+m) += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
|
||||
enddo
|
||||
|
||||
enddo ! k
|
||||
enddo ! l
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -1,11 +1,11 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
|
||||
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -15,29 +15,29 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
|
||||
double precision :: coef, beta, B_center(3)
|
||||
double precision :: tmp
|
||||
double precision :: wall0, wall1
|
||||
double precision :: int_gauss, dsqpi_3_2, int_j1b
|
||||
double precision :: int_gauss, dsqpi_3_2, int_env
|
||||
double precision :: factor_ij_1s, beta_ij, center_ij_1s(3), sq_pi_3_2
|
||||
double precision, allocatable :: int_fit_v(:)
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
|
||||
print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
|
||||
print*, ' providing int2_grad1u2_grad2u2_env2_test ...'
|
||||
|
||||
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
|
||||
|
||||
provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
|
||||
provide mu_erf final_grid_points_transp List_comb_thr_b3_coef
|
||||
call wall_time(wall0)
|
||||
|
||||
int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
|
||||
int2_grad1u2_grad2u2_env2_test(:,:,:) = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
|
||||
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_env,factor_ij_1s,beta_ij,center_ij_1s) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size, &
|
||||
!$OMP final_grid_points_transp, ng_fit_jast, &
|
||||
!$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, &
|
||||
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_env2_test, ao_abs_comb_b3_env, &
|
||||
!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
@ -54,13 +54,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
|
||||
! i_1s = 1
|
||||
! --- --- ---
|
||||
|
||||
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
|
||||
int_env = ao_abs_comb_b3_env(1,j,i)
|
||||
do i_fit = 1, ng_fit_jast
|
||||
expo_fit = expo_gauss_1_erf_x_2(i_fit)
|
||||
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
|
||||
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
||||
! if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
||||
int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
|
||||
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
|
||||
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss
|
||||
enddo
|
||||
|
||||
! --- --- ---
|
||||
@ -71,7 +71,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
|
||||
|
||||
coef = List_comb_thr_b3_coef (i_1s,j,i)
|
||||
beta = List_comb_thr_b3_expo (i_1s,j,i)
|
||||
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
|
||||
int_env = ao_abs_comb_b3_env(i_1s,j,i)
|
||||
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
|
||||
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
|
||||
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
|
||||
@ -81,11 +81,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
|
||||
!DIR$ 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*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
||||
! if(dabs(coef_fit*factor_ij_1s*int_env*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)
|
||||
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
|
||||
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -98,26 +98,26 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
do j = 1, i-1
|
||||
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
|
||||
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) = int2_grad1u2_grad2u2_env2_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
|
||||
print*, ' wall time for int2_grad1u2_grad2u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test_v, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! BEGIN_DOC
|
||||
! !
|
||||
! ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
|
||||
! !
|
||||
! END_DOC
|
||||
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint, i_1s, i_fit
|
||||
double precision :: r(3), expo_fit, coef_fit
|
||||
@ -128,23 +128,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
|
||||
double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
|
||||
print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
|
||||
print*, ' providing int2_grad1u2_grad2u2_env2_test_v ...'
|
||||
|
||||
provide mu_erf final_grid_points_transp j1b_pen
|
||||
provide mu_erf final_grid_points_transp
|
||||
call wall_time(wall0)
|
||||
|
||||
double precision :: int_j1b
|
||||
double precision :: int_env
|
||||
big_array(:,:,:) = 0.d0
|
||||
allocate(big_array(n_points_final_grid,ao_num, ao_num))
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
|
||||
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
|
||||
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_env) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
|
||||
!$OMP final_grid_points_transp, ng_fit_jast, &
|
||||
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
|
||||
!$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,thrsh_cycle_tc)
|
||||
!$OMP ao_abs_comb_b3_env,ao_overlap_abs,thrsh_cycle_tc)
|
||||
!
|
||||
allocate(int_fit_v(n_points_final_grid))
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
@ -159,7 +159,7 @@ 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)
|
||||
int_env = ao_abs_comb_b3_env(i_1s,j,i)
|
||||
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)
|
||||
@ -187,7 +187,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
|
||||
int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -195,23 +195,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
|
||||
int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
|
||||
print*, ' wall time for int2_grad1u2_grad2u2_env2_test_v (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, int2_u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [u_12^mu]^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -219,29 +219,29 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
|
||||
integer :: i, j, ipoint, i_1s, i_fit
|
||||
double precision :: r(3), int_fit, expo_fit, coef_fit
|
||||
double precision :: coef, beta, B_center(3), tmp
|
||||
double precision :: wall0, wall1,int_j1b
|
||||
double precision :: wall0, wall1,int_env
|
||||
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
|
||||
|
||||
print*, ' providing int2_u2_j1b2_test ...'
|
||||
print*, ' providing int2_u2_env2_test ...'
|
||||
|
||||
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf final_grid_points
|
||||
call wall_time(wall0)
|
||||
|
||||
int2_u2_j1b2_test = 0.d0
|
||||
int2_u2_env2_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp, int_env,factor_ij_1s,beta_ij,center_ij_1s) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
|
||||
!$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, &
|
||||
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
|
||||
!$OMP List_comb_thr_b3_cent, int2_u2_env2_test,ao_abs_comb_b3_env,thrsh_cycle_tc)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
@ -257,12 +257,12 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
|
||||
! i_1s = 1
|
||||
! --- --- ---
|
||||
|
||||
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
|
||||
if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
|
||||
int_env = ao_abs_comb_b3_env(1,j,i)
|
||||
if(dabs(int_env).lt.thrsh_cycle_tc) cycle
|
||||
do i_fit = 1, ng_fit_jast
|
||||
expo_fit = expo_gauss_j_mu_x_2(i_fit)
|
||||
coef_fit = coef_gauss_j_mu_x_2(i_fit)
|
||||
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
||||
! if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
||||
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
|
||||
tmp += coef_fit * int_fit
|
||||
enddo
|
||||
@ -275,8 +275,8 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
|
||||
|
||||
coef = List_comb_thr_b3_coef (i_1s,j,i)
|
||||
beta = List_comb_thr_b3_expo (i_1s,j,i)
|
||||
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
|
||||
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
|
||||
int_env = ao_abs_comb_b3_env(i_1s,j,i)
|
||||
! if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
|
||||
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
|
||||
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
|
||||
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
|
||||
@ -286,13 +286,13 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
|
||||
coef_fit = coef_gauss_j_mu_x_2(i_fit)
|
||||
!DIR$ 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*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
|
||||
! if(dabs(coef_fit*coef*factor_ij_1s*int_env*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
|
||||
enddo
|
||||
|
||||
int2_u2_j1b2_test(j,i,ipoint) = tmp
|
||||
int2_u2_env2_test(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -302,23 +302,23 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
|
||||
int2_u2_env2_test(j,i,ipoint) = int2_u2_env2_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
|
||||
print*, ' wall time for int2_u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||
BEGIN_PROVIDER [double precision, int2_u_grad1u_x_env2_test, (ao_num,ao_num,n_points_final_grid,3)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -327,27 +327,27 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
|
||||
double precision :: r(3), int_fit(3), expo_fit, coef_fit
|
||||
double precision :: coef, beta, B_center(3), dist
|
||||
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
|
||||
double precision :: tmp_x, tmp_y, tmp_z, int_j1b
|
||||
double precision :: tmp_x, tmp_y, tmp_z, int_env
|
||||
double precision :: wall0, wall1, sq_pi_3_2,sq_alpha
|
||||
|
||||
print*, ' providing int2_u_grad1u_x_j1b2_test ...'
|
||||
print*, ' providing int2_u_grad1u_x_env2_test ...'
|
||||
|
||||
sq_pi_3_2 = dacos(-1.D0)**(1.d0)
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf final_grid_points
|
||||
call wall_time(wall0)
|
||||
|
||||
int2_u_grad1u_x_j1b2_test = 0.d0
|
||||
int2_u_grad1u_x_env2_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
|
||||
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
|
||||
!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
|
||||
!$OMP tmp_x, tmp_y, tmp_z,int_env,sq_alpha) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
|
||||
!$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, &
|
||||
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
|
||||
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_env2_test,ao_abs_comb_b3_env,sq_pi_3_2,thrsh_cycle_tc)
|
||||
!$OMP DO
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
@ -365,8 +365,8 @@ 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.thrsh_cycle_tc)cycle
|
||||
int_env = ao_abs_comb_b3_env(i_1s,j,i)
|
||||
if(dabs(coef)*dabs(int_env).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)
|
||||
@ -389,7 +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*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
|
||||
! if(dabs(coef_tmp*int_env*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)
|
||||
|
||||
@ -402,9 +402,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
|
||||
|
||||
enddo
|
||||
|
||||
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = tmp_x
|
||||
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = tmp_y
|
||||
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = tmp_z
|
||||
int2_u_grad1u_x_env2_test(j,i,ipoint,1) = tmp_x
|
||||
int2_u_grad1u_x_env2_test(j,i,ipoint,2) = tmp_y
|
||||
int2_u_grad1u_x_env2_test(j,i,ipoint,3) = tmp_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -414,24 +414,25 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,1)
|
||||
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,2)
|
||||
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
|
||||
int2_u_grad1u_x_env2_test(j,i,ipoint,1) = int2_u_grad1u_x_env2_test(i,j,ipoint,1)
|
||||
int2_u_grad1u_x_env2_test(j,i,ipoint,2) = int2_u_grad1u_x_env2_test(i,j,ipoint,2)
|
||||
int2_u_grad1u_x_env2_test(j,i,ipoint,3) = int2_u_grad1u_x_env2_test(i,j,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
|
||||
print*, ' wall time for int2_u_grad1u_x_env2_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, int2_u_grad1u_env2_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu]
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -442,31 +443,31 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
|
||||
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
|
||||
double precision :: wall0, wall1
|
||||
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||
double precision :: j12_mu_r12,int_j1b
|
||||
double precision :: j12_mu_r12,int_env
|
||||
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
|
||||
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
|
||||
|
||||
print*, ' providing int2_u_grad1u_j1b2_test ...'
|
||||
print*, ' providing int2_u_grad1u_env2_test ...'
|
||||
|
||||
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
|
||||
provide mu_erf final_grid_points ao_overlap_abs List_comb_thr_b3_cent
|
||||
call wall_time(wall0)
|
||||
|
||||
|
||||
int2_u_grad1u_j1b2_test = 0.d0
|
||||
int2_u_grad1u_env2_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist, &
|
||||
!$OMP beta_ij,center_ij_1s,factor_ij_1s, &
|
||||
!$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
|
||||
!$OMP int_env,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$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, &
|
||||
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
|
||||
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_env, &
|
||||
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_env2_test,thrsh_cycle_tc)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
@ -484,11 +485,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
|
||||
! i_1s = 1
|
||||
! --- --- ---
|
||||
|
||||
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
|
||||
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
|
||||
int_env = ao_abs_comb_b3_env(1,j,i)
|
||||
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.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
|
||||
@ -502,8 +501,7 @@ 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.thrsh_cycle_tc)cycle
|
||||
int_env = ao_abs_comb_b3_env(i_1s,j,i)
|
||||
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)
|
||||
@ -513,7 +511,6 @@ 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.thrsh_cycle_tc)cycle
|
||||
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
|
||||
|
||||
alpha_1s = beta + expo_fit
|
||||
@ -533,7 +530,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
|
||||
enddo
|
||||
enddo
|
||||
|
||||
int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
|
||||
int2_u_grad1u_env2_test(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -543,14 +540,15 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
|
||||
int2_u_grad1u_env2_test(j,i,ipoint) = int2_u_grad1u_env2_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
|
||||
print*, ' wall time for int2_u_grad1u_env2_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
|
||||
! \frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -21,7 +21,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
|
||||
print*, ' providing int2_grad1u2_grad2u2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf
|
||||
provide final_grid_points
|
||||
|
||||
int2_grad1u2_grad2u2 = 0.d0
|
||||
|
||||
@ -44,7 +45,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
|
||||
expo_fit = expo_gauss_1_erf_x_2(i_fit)
|
||||
coef_fit = coef_gauss_1_erf_x_2(i_fit)
|
||||
|
||||
tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
|
||||
tmp += 0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
|
||||
enddo
|
||||
|
||||
int2_grad1u2_grad2u2(j,i,ipoint) = tmp
|
||||
@ -63,17 +64,17 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_grad1u2_grad2u2 =', wall1 - wall0
|
||||
print*, ' wall time for int2_grad1u2_grad2u2 (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
|
||||
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -87,21 +88,22 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
|
||||
print*, ' providing int2_grad1u2_grad2u2_j1b2 ...'
|
||||
print*, ' providing int2_grad1u2_grad2u2_env2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf
|
||||
provide final_grid_points
|
||||
|
||||
int2_grad1u2_grad2u2_j1b2 = 0.d0
|
||||
int2_grad1u2_grad2u2_env2 = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
|
||||
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
|
||||
!$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2)
|
||||
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
|
||||
!$OMP List_env1s_square_cent, int2_grad1u2_grad2u2_env2)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
@ -125,14 +127,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b3_size
|
||||
do i_1s = 2, List_env1s_square_size
|
||||
|
||||
coef = List_all_comb_b3_coef (i_1s)
|
||||
coef = List_env1s_square_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b3_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b3_cent(3,i_1s)
|
||||
beta = List_env1s_square_expo (i_1s)
|
||||
B_center(1) = List_env1s_square_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_square_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_square_cent(3,i_1s)
|
||||
|
||||
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
||||
|
||||
@ -143,7 +145,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
|
||||
|
||||
enddo
|
||||
|
||||
int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = tmp
|
||||
int2_grad1u2_grad2u2_env2(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -153,23 +155,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
|
||||
int2_grad1u2_grad2u2_env2(j,i,ipoint) = int2_grad1u2_grad2u2_env2(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_grad1u2_grad2u2_j1b2 =', wall1 - wall0
|
||||
print*, ' wall time for int2_grad1u2_grad2u2_env2 (min) =', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, int2_u2_env2, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [u_12^mu]^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -182,21 +184,22 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
|
||||
print*, ' providing int2_u2_j1b2 ...'
|
||||
print*, ' providing int2_u2_env2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf
|
||||
provide final_grid_points
|
||||
|
||||
int2_u2_j1b2 = 0.d0
|
||||
int2_u2_env2 = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
|
||||
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
|
||||
!$OMP List_all_comb_b3_cent, int2_u2_j1b2)
|
||||
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
|
||||
!$OMP List_env1s_square_cent, int2_u2_env2)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
@ -220,14 +223,14 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b3_size
|
||||
do i_1s = 2, List_env1s_square_size
|
||||
|
||||
coef = List_all_comb_b3_coef (i_1s)
|
||||
coef = List_env1s_square_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b3_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b3_cent(3,i_1s)
|
||||
beta = List_env1s_square_expo (i_1s)
|
||||
B_center(1) = List_env1s_square_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_square_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_square_cent(3,i_1s)
|
||||
|
||||
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
||||
|
||||
@ -238,7 +241,7 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
|
||||
|
||||
enddo
|
||||
|
||||
int2_u2_j1b2(j,i,ipoint) = tmp
|
||||
int2_u2_env2(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -248,23 +251,23 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u2_j1b2(j,i,ipoint) = int2_u2_j1b2(i,j,ipoint)
|
||||
int2_u2_env2(j,i,ipoint) = int2_u2_env2(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u2_j1b2', wall1 - wall0
|
||||
print*, ' wall time for int2_u2_env2 (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||
BEGIN_PROVIDER [double precision, int2_u_grad1u_x_env2, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -276,23 +279,24 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
|
||||
double precision :: tmp_x, tmp_y, tmp_z
|
||||
double precision :: wall0, wall1
|
||||
|
||||
print*, ' providing int2_u_grad1u_x_j1b2 ...'
|
||||
print*, ' providing int2_u_grad1u_x_env2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf
|
||||
provide final_grid_points
|
||||
|
||||
int2_u_grad1u_x_j1b2 = 0.d0
|
||||
int2_u_grad1u_x_env2 = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
|
||||
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
|
||||
!$OMP tmp_x, tmp_y, tmp_z) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
|
||||
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
|
||||
!$OMP List_all_comb_b3_cent, int2_u_grad1u_x_j1b2)
|
||||
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
|
||||
!$OMP List_env1s_square_cent, int2_u_grad1u_x_env2)
|
||||
!$OMP DO
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
@ -321,14 +325,14 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b3_size
|
||||
do i_1s = 2, List_env1s_square_size
|
||||
|
||||
coef = List_all_comb_b3_coef (i_1s)
|
||||
coef = List_env1s_square_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b3_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b3_cent(3,i_1s)
|
||||
beta = List_env1s_square_expo (i_1s)
|
||||
B_center(1) = List_env1s_square_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_square_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_square_cent(3,i_1s)
|
||||
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
|
||||
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
|
||||
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
|
||||
@ -355,9 +359,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
|
||||
|
||||
enddo
|
||||
|
||||
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = tmp_x
|
||||
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = tmp_y
|
||||
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = tmp_z
|
||||
int2_u_grad1u_x_env2(j,i,ipoint,1) = tmp_x
|
||||
int2_u_grad1u_x_env2(j,i,ipoint,2) = tmp_y
|
||||
int2_u_grad1u_x_env2(j,i,ipoint,3) = tmp_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -367,25 +371,25 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
|
||||
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
|
||||
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
|
||||
int2_u_grad1u_x_env2(j,i,ipoint,1) = int2_u_grad1u_x_env2(i,j,ipoint,1)
|
||||
int2_u_grad1u_x_env2(j,i,ipoint,2) = int2_u_grad1u_x_env2(i,j,ipoint,2)
|
||||
int2_u_grad1u_x_env2(j,i,ipoint,3) = int2_u_grad1u_x_env2(i,j,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u_grad1u_x_j1b2 = ', wall1 - wall0
|
||||
print*, ' wall time for int2_u_grad1u_x_env2 (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [ double precision, int2_u_grad1u_env2, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu]
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -397,22 +401,23 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
|
||||
double precision :: wall0, wall1
|
||||
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||
|
||||
print*, ' providing int2_u_grad1u_j1b2 ...'
|
||||
print*, ' providing int2_u_grad1u_env2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf
|
||||
provide final_grid_points
|
||||
|
||||
int2_u_grad1u_j1b2 = 0.d0
|
||||
int2_u_grad1u_env2 = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist, &
|
||||
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
|
||||
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
|
||||
!$OMP List_all_comb_b3_cent, int2_u_grad1u_j1b2)
|
||||
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
|
||||
!$OMP List_env1s_square_cent, int2_u_grad1u_env2)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
@ -436,14 +441,14 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b3_size
|
||||
do i_1s = 2, List_env1s_square_size
|
||||
|
||||
coef = List_all_comb_b3_coef (i_1s)
|
||||
coef = List_env1s_square_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b3_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b3_cent(3,i_1s)
|
||||
beta = List_env1s_square_expo (i_1s)
|
||||
B_center(1) = List_env1s_square_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_square_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_square_cent(3,i_1s)
|
||||
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
|
||||
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
|
||||
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
|
||||
@ -468,7 +473,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
|
||||
|
||||
enddo
|
||||
|
||||
int2_u_grad1u_j1b2(j,i,ipoint) = tmp
|
||||
int2_u_grad1u_env2(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -478,13 +483,13 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
int2_u_grad1u_j1b2(j,i,ipoint) = int2_u_grad1u_j1b2(i,j,ipoint)
|
||||
int2_u_grad1u_env2(j,i,ipoint) = int2_u_grad1u_env2(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for int2_u_grad1u_j1b2', wall1 - wall0
|
||||
print*, ' wall time for int2_u_grad1u_env2 (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,11 +1,11 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, v_ij_erf_rk_cst_mu_env_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R| - 1) / |r - R|
|
||||
! int dr phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R| - 1) / |r - R|
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -13,24 +13,23 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
|
||||
integer :: i, j, ipoint, i_1s
|
||||
double precision :: r(3), int_mu, int_coulomb
|
||||
double precision :: coef, beta, B_center(3)
|
||||
double precision :: tmp,int_j1b
|
||||
double precision :: tmp,int_env
|
||||
double precision :: wall0, wall1
|
||||
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
|
||||
|
||||
print*, ' providing v_ij_erf_rk_cst_mu_j1b_test ...'
|
||||
print*, ' providing v_ij_erf_rk_cst_mu_env_test ...'
|
||||
|
||||
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
call wall_time(wall0)
|
||||
|
||||
v_ij_erf_rk_cst_mu_j1b_test = 0.d0
|
||||
v_ij_erf_rk_cst_mu_env_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_j1b)&
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_env)&
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
|
||||
!$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 List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_env, &
|
||||
!$OMP v_ij_erf_rk_cst_mu_env_test, mu_erf, &
|
||||
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
|
||||
!$OMP DO
|
||||
!do ipoint = 1, 10
|
||||
@ -48,8 +47,8 @@ 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.thrsh_cycle_tc)cycle
|
||||
int_env = ao_abs_comb_b2_env(i_1s,j,i)
|
||||
! if(dabs(coef)*dabs(int_env).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)
|
||||
@ -60,7 +59,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
|
||||
tmp += coef * (int_mu - int_coulomb)
|
||||
enddo
|
||||
|
||||
v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = tmp
|
||||
v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -70,22 +69,22 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
|
||||
v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) = v_ij_erf_rk_cst_mu_env_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
|
||||
print*, ' wall time for v_ij_erf_rk_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||
BEGIN_PROVIDER [double precision, x_v_ij_erf_rk_cst_mu_env_test, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||
|
||||
BEGIN_DOC
|
||||
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
|
||||
! int dr x phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R|) - 1)/|r - R|
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
@ -93,23 +92,23 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
|
||||
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
|
||||
double precision :: tmp_x, tmp_y, tmp_z
|
||||
double precision :: wall0, wall1
|
||||
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b,factor_ij_1s,beta_ij,center_ij_1s
|
||||
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_env,factor_ij_1s,beta_ij,center_ij_1s
|
||||
|
||||
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b_test ...'
|
||||
print*, ' providing x_v_ij_erf_rk_cst_mu_env_test ...'
|
||||
|
||||
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
|
||||
|
||||
provide expo_erfc_mu_gauss ao_prod_sigma ao_prod_center
|
||||
call wall_time(wall0)
|
||||
|
||||
x_v_ij_erf_rk_cst_mu_j1b_test = 0.d0
|
||||
x_v_ij_erf_rk_cst_mu_env_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
|
||||
!$OMP int_j1b, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
|
||||
!$OMP int_env, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
|
||||
!$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, &
|
||||
!$OMP x_v_ij_erf_rk_cst_mu_env_test, mu_erf,ao_abs_comb_b2_env, &
|
||||
!$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
|
||||
@ -129,8 +128,8 @@ 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.thrsh_cycle_tc)cycle
|
||||
int_env = ao_abs_comb_b2_env(i_1s,j,i)
|
||||
! if(dabs(coef)*dabs(int_env).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)
|
||||
@ -143,9 +142,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
|
||||
tmp_z += coef * (ints(3) - ints_coulomb(3))
|
||||
enddo
|
||||
|
||||
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = tmp_x
|
||||
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = tmp_y
|
||||
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = tmp_z
|
||||
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,1) = tmp_x
|
||||
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,2) = tmp_y
|
||||
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,3) = tmp_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -155,26 +154,26 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1)
|
||||
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2)
|
||||
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3)
|
||||
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,1)
|
||||
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,2)
|
||||
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
|
||||
print*, ' wall time for x_v_ij_erf_rk_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
! TODO analytically
|
||||
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -185,29 +184,28 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
|
||||
double precision :: tmp
|
||||
double precision :: wall0, wall1
|
||||
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
|
||||
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
|
||||
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_env
|
||||
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
|
||||
print*, ' providing v_ij_u_cst_mu_j1b_test ...'
|
||||
print*, ' providing v_ij_u_cst_mu_env_test ...'
|
||||
|
||||
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
call wall_time(wall0)
|
||||
|
||||
v_ij_u_cst_mu_j1b_test = 0.d0
|
||||
v_ij_u_cst_mu_env_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_env) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$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, &
|
||||
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_env_test,ao_abs_comb_b2_env, &
|
||||
!$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
|
||||
@ -225,8 +223,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
|
||||
! i_1s = 1
|
||||
! --- --- ---
|
||||
|
||||
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
|
||||
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
|
||||
int_env = ao_abs_comb_b2_env(1,j,i)
|
||||
! if(dabs(int_env).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)
|
||||
@ -242,8 +240,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
|
||||
do i_1s = 2, List_comb_thr_b2_size(j,i)
|
||||
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.thrsh_cycle_tc)cycle
|
||||
int_env = ao_abs_comb_b2_env(i_1s,j,i)
|
||||
! if(dabs(coef)*dabs(int_env).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)
|
||||
@ -259,7 +257,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
|
||||
enddo
|
||||
enddo
|
||||
|
||||
v_ij_u_cst_mu_j1b_test(j,i,ipoint) = tmp
|
||||
v_ij_u_cst_mu_env_test(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -269,23 +267,23 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
v_ij_u_cst_mu_j1b_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
|
||||
v_ij_u_cst_mu_env_test(j,i,ipoint) = v_ij_u_cst_mu_env_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for v_ij_u_cst_mu_j1b_test', wall1 - wall0
|
||||
print*, ' wall time for v_ij_u_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_ng_1_test, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12) with u(mu,r12) \approx 1/2 mu e^{-2.5 * mu (r12)^2}
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12) with u(mu,r12) \approx 1/2 mu e^{-2.5 * mu (r12)^2}
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -296,27 +294,26 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
|
||||
double precision :: tmp
|
||||
double precision :: wall0, wall1
|
||||
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
|
||||
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
|
||||
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_env
|
||||
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
|
||||
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
call wall_time(wall0)
|
||||
|
||||
v_ij_u_cst_mu_j1b_ng_1_test = 0.d0
|
||||
v_ij_u_cst_mu_env_ng_1_test = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
|
||||
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_env) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
|
||||
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
|
||||
!$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 List_comb_thr_b2_cent, v_ij_u_cst_mu_env_ng_1_test,ao_abs_comb_b2_env, &
|
||||
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
@ -334,8 +331,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
|
||||
! i_1s = 1
|
||||
! --- --- ---
|
||||
|
||||
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
|
||||
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
|
||||
int_env = ao_abs_comb_b2_env(1,j,i)
|
||||
! if(dabs(int_env).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
|
||||
@ -347,8 +344,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
|
||||
do i_1s = 2, List_comb_thr_b2_size(j,i)
|
||||
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.thrsh_cycle_tc)cycle
|
||||
int_env = ao_abs_comb_b2_env(i_1s,j,i)
|
||||
! if(dabs(coef)*dabs(int_env).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)
|
||||
@ -364,7 +361,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
|
||||
! enddo
|
||||
enddo
|
||||
|
||||
v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint) = tmp
|
||||
v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -374,13 +371,13 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_ng_1_test(i,j,ipoint)
|
||||
v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint) = v_ij_u_cst_mu_env_ng_1_test(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for v_ij_u_cst_mu_j1b_ng_1_test', wall1 - wall0
|
||||
print*, ' wall time for v_ij_u_cst_mu_env_ng_1_test (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,11 +1,11 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, v_ij_erf_rk_cst_mu_env, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R| - 1) / |r - R|
|
||||
! int dr phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R| - 1) / |r - R|
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -17,18 +17,20 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
|
||||
double precision :: wall0, wall1
|
||||
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||
|
||||
print *, ' providing v_ij_erf_rk_cst_mu_j1b ...'
|
||||
PROVIDE mu_erf
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE env_expo
|
||||
|
||||
print *, ' providing v_ij_erf_rk_cst_mu_env ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
|
||||
v_ij_erf_rk_cst_mu_j1b = 0.d0
|
||||
v_ij_erf_rk_cst_mu_env = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points, &
|
||||
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
|
||||
!$OMP v_ij_erf_rk_cst_mu_j1b, mu_erf)
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, final_grid_points, &
|
||||
!$OMP List_env1s_coef, List_env1s_expo, List_env1s_cent, &
|
||||
!$OMP v_ij_erf_rk_cst_mu_env, mu_erf)
|
||||
!$OMP DO
|
||||
!do ipoint = 1, 10
|
||||
do ipoint = 1, n_points_final_grid
|
||||
@ -43,28 +45,27 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
|
||||
|
||||
! ---
|
||||
|
||||
coef = List_all_comb_b2_coef (1)
|
||||
beta = List_all_comb_b2_expo (1)
|
||||
B_center(1) = List_all_comb_b2_cent(1,1)
|
||||
B_center(2) = List_all_comb_b2_cent(2,1)
|
||||
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||
coef = List_env1s_coef (1)
|
||||
beta = List_env1s_expo (1)
|
||||
B_center(1) = List_env1s_cent(1,1)
|
||||
B_center(2) = List_env1s_cent(2,1)
|
||||
B_center(3) = List_env1s_cent(3,1)
|
||||
|
||||
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
|
||||
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
|
||||
! if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle
|
||||
|
||||
tmp += coef * (int_mu - int_coulomb)
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b2_size
|
||||
do i_1s = 2, List_env1s_size
|
||||
|
||||
coef = List_all_comb_b2_coef (i_1s)
|
||||
coef = List_env1s_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b2_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b2_cent(3,i_1s)
|
||||
beta = List_env1s_expo (i_1s)
|
||||
B_center(1) = List_env1s_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_cent(3,i_1s)
|
||||
|
||||
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
|
||||
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
|
||||
@ -74,7 +75,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
|
||||
|
||||
! ---
|
||||
|
||||
v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) = tmp
|
||||
v_ij_erf_rk_cst_mu_env(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -84,22 +85,22 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) = v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
|
||||
v_ij_erf_rk_cst_mu_env(j,i,ipoint) = v_ij_erf_rk_cst_mu_env(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for v_ij_erf_rk_cst_mu_j1b', wall1 - wall0
|
||||
print*, ' wall time for v_ij_erf_rk_cst_mu_env (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||
BEGIN_PROVIDER [double precision, x_v_ij_erf_rk_cst_mu_env, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||
|
||||
BEGIN_DOC
|
||||
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
|
||||
! int dr x phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R|) - 1)/|r - R|
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
@ -108,17 +109,17 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
|
||||
double precision :: tmp_x, tmp_y, tmp_z
|
||||
double precision :: wall0, wall1
|
||||
|
||||
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b ...'
|
||||
print*, ' providing x_v_ij_erf_rk_cst_mu_env ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
x_v_ij_erf_rk_cst_mu_j1b = 0.d0
|
||||
x_v_ij_erf_rk_cst_mu_env = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
|
||||
!$OMP tmp_x, tmp_y, tmp_z) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points,&
|
||||
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
|
||||
!$OMP x_v_ij_erf_rk_cst_mu_j1b, mu_erf)
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, final_grid_points,&
|
||||
!$OMP List_env1s_coef, List_env1s_expo, List_env1s_cent, &
|
||||
!$OMP x_v_ij_erf_rk_cst_mu_env, mu_erf)
|
||||
!$OMP DO
|
||||
!do ipoint = 1, 10
|
||||
do ipoint = 1, n_points_final_grid
|
||||
@ -135,11 +136,11 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
|
||||
|
||||
! ---
|
||||
|
||||
coef = List_all_comb_b2_coef (1)
|
||||
beta = List_all_comb_b2_expo (1)
|
||||
B_center(1) = List_all_comb_b2_cent(1,1)
|
||||
B_center(2) = List_all_comb_b2_cent(2,1)
|
||||
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||
coef = List_env1s_coef (1)
|
||||
beta = List_env1s_expo (1)
|
||||
B_center(1) = List_env1s_cent(1,1)
|
||||
B_center(2) = List_env1s_cent(2,1)
|
||||
B_center(3) = List_env1s_cent(3,1)
|
||||
|
||||
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)
|
||||
@ -152,14 +153,14 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b2_size
|
||||
do i_1s = 2, List_env1s_size
|
||||
|
||||
coef = List_all_comb_b2_coef (i_1s)
|
||||
coef = List_env1s_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b2_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b2_cent(3,i_1s)
|
||||
beta = List_env1s_expo (i_1s)
|
||||
B_center(1) = List_env1s_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_cent(3,i_1s)
|
||||
|
||||
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)
|
||||
@ -171,9 +172,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
|
||||
|
||||
! ---
|
||||
|
||||
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = tmp_x
|
||||
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = tmp_y
|
||||
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = tmp_z
|
||||
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,1) = tmp_x
|
||||
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,2) = tmp_y
|
||||
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,3) = tmp_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -183,25 +184,25 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1)
|
||||
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2)
|
||||
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3)
|
||||
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1)
|
||||
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2)
|
||||
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b =', wall1 - wall0
|
||||
print*, ' wall time for x_v_ij_erf_rk_cst_mu_env (min) =', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_fit, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -214,23 +215,23 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
|
||||
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
|
||||
print*, ' providing v_ij_u_cst_mu_j1b_fit ...'
|
||||
print*, ' providing v_ij_u_cst_mu_env_fit ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
provide mu_erf final_grid_points env_expo
|
||||
PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
|
||||
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
|
||||
PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
|
||||
|
||||
v_ij_u_cst_mu_j1b_fit = 0.d0
|
||||
v_ij_u_cst_mu_env_fit = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||
!$OMP coef_fit, expo_fit, int_fit, tmp) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, &
|
||||
!$OMP final_grid_points, ng_fit_jast, &
|
||||
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
|
||||
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
|
||||
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_fit)
|
||||
!$OMP List_env1s_coef, List_env1s_expo, &
|
||||
!$OMP List_env1s_cent, v_ij_u_cst_mu_env_fit)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
@ -247,11 +248,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
|
||||
|
||||
! ---
|
||||
|
||||
coef = List_all_comb_b2_coef (1)
|
||||
beta = List_all_comb_b2_expo (1)
|
||||
B_center(1) = List_all_comb_b2_cent(1,1)
|
||||
B_center(2) = List_all_comb_b2_cent(2,1)
|
||||
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||
coef = List_env1s_coef (1)
|
||||
beta = List_env1s_expo (1)
|
||||
B_center(1) = List_env1s_cent(1,1)
|
||||
B_center(2) = List_env1s_cent(2,1)
|
||||
B_center(3) = List_env1s_cent(3,1)
|
||||
|
||||
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
||||
|
||||
@ -259,14 +260,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b2_size
|
||||
do i_1s = 2, List_env1s_size
|
||||
|
||||
coef = List_all_comb_b2_coef (i_1s)
|
||||
coef = List_env1s_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b2_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b2_cent(3,i_1s)
|
||||
beta = List_env1s_expo (i_1s)
|
||||
B_center(1) = List_env1s_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_cent(3,i_1s)
|
||||
|
||||
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
||||
|
||||
@ -277,7 +278,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
|
||||
|
||||
enddo
|
||||
|
||||
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = tmp
|
||||
v_ij_u_cst_mu_env_fit(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -287,23 +288,23 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = v_ij_u_cst_mu_j1b_fit(i,j,ipoint)
|
||||
v_ij_u_cst_mu_env_fit(j,i,ipoint) = v_ij_u_cst_mu_env_fit(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for v_ij_u_cst_mu_j1b_fit', wall1 - wall0
|
||||
print*, ' wall time for v_ij_u_cst_mu_env_fit (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_an_old, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -322,24 +323,24 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||
|
||||
print*, ' providing v_ij_u_cst_mu_j1b_an_old ...'
|
||||
print*, ' providing v_ij_u_cst_mu_env_an_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
|
||||
provide mu_erf final_grid_points env_expo
|
||||
PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
|
||||
|
||||
ct = inv_sq_pi_2 / mu_erf
|
||||
|
||||
v_ij_u_cst_mu_j1b_an_old = 0.d0
|
||||
v_ij_u_cst_mu_env_an_old = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
|
||||
!$OMP r1_2, tmp, int_c1, int_e1, int_o, int_c2, &
|
||||
!$OMP int_e2, int_c3, int_e3) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, &
|
||||
!$OMP final_grid_points, mu_erf, ct, &
|
||||
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
|
||||
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an_old)
|
||||
!$OMP List_env1s_coef, List_env1s_expo, &
|
||||
!$OMP List_env1s_cent, v_ij_u_cst_mu_env_an_old)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
@ -353,11 +354,11 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
|
||||
|
||||
! ---
|
||||
|
||||
coef = List_all_comb_b2_coef (1)
|
||||
beta = List_all_comb_b2_expo (1)
|
||||
B_center(1) = List_all_comb_b2_cent(1,1)
|
||||
B_center(2) = List_all_comb_b2_cent(2,1)
|
||||
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||
coef = List_env1s_coef (1)
|
||||
beta = List_env1s_expo (1)
|
||||
B_center(1) = List_env1s_cent(1,1)
|
||||
B_center(2) = List_env1s_cent(2,1)
|
||||
B_center(3) = List_env1s_cent(3,1)
|
||||
|
||||
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
|
||||
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
|
||||
@ -379,14 +380,14 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b2_size
|
||||
do i_1s = 2, List_env1s_size
|
||||
|
||||
coef = List_all_comb_b2_coef (i_1s)
|
||||
coef = List_env1s_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b2_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b2_cent(3,i_1s)
|
||||
beta = List_env1s_expo (i_1s)
|
||||
B_center(1) = List_env1s_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_cent(3,i_1s)
|
||||
|
||||
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
|
||||
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
|
||||
@ -410,7 +411,7 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
|
||||
|
||||
! ---
|
||||
|
||||
v_ij_u_cst_mu_j1b_an_old(j,i,ipoint) = tmp
|
||||
v_ij_u_cst_mu_env_an_old(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -420,23 +421,23 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
v_ij_u_cst_mu_j1b_an_old(j,i,ipoint) = v_ij_u_cst_mu_j1b_an_old(i,j,ipoint)
|
||||
v_ij_u_cst_mu_env_an_old(j,i,ipoint) = v_ij_u_cst_mu_env_an_old(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for v_ij_u_cst_mu_j1b_an_old', wall1 - wall0
|
||||
print*, ' wall time for v_ij_u_cst_mu_env_an_old (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_an, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
|
||||
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -454,23 +455,23 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
|
||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||
|
||||
print*, ' providing v_ij_u_cst_mu_j1b_an ...'
|
||||
print*, ' providing v_ij_u_cst_mu_env_an ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mu_erf final_grid_points j1b_pen
|
||||
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
|
||||
provide mu_erf final_grid_points env_expo
|
||||
PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
|
||||
|
||||
ct = inv_sq_pi_2 / mu_erf
|
||||
|
||||
v_ij_u_cst_mu_j1b_an = 0.d0
|
||||
v_ij_u_cst_mu_env_an = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
|
||||
!$OMP r1_2, tmp, int_c, int_e, int_o) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, &
|
||||
!$OMP final_grid_points, mu_erf, ct, &
|
||||
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
|
||||
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an)
|
||||
!$OMP List_env1s_coef, List_env1s_expo, &
|
||||
!$OMP List_env1s_cent, v_ij_u_cst_mu_env_an)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
@ -484,11 +485,11 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
|
||||
|
||||
! ---
|
||||
|
||||
coef = List_all_comb_b2_coef (1)
|
||||
beta = List_all_comb_b2_expo (1)
|
||||
B_center(1) = List_all_comb_b2_cent(1,1)
|
||||
B_center(2) = List_all_comb_b2_cent(2,1)
|
||||
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||
coef = List_env1s_coef (1)
|
||||
beta = List_env1s_expo (1)
|
||||
B_center(1) = List_env1s_cent(1,1)
|
||||
B_center(2) = List_env1s_cent(2,1)
|
||||
B_center(3) = List_env1s_cent(3,1)
|
||||
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c)
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
|
||||
@ -504,14 +505,14 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
|
||||
|
||||
! ---
|
||||
|
||||
do i_1s = 2, List_all_comb_b2_size
|
||||
do i_1s = 2, List_env1s_size
|
||||
|
||||
coef = List_all_comb_b2_coef (i_1s)
|
||||
coef = List_env1s_coef (i_1s)
|
||||
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||
beta = List_all_comb_b2_expo (i_1s)
|
||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||
B_center(3) = List_all_comb_b2_cent(3,i_1s)
|
||||
beta = List_env1s_expo (i_1s)
|
||||
B_center(1) = List_env1s_cent(1,i_1s)
|
||||
B_center(2) = List_env1s_cent(2,i_1s)
|
||||
B_center(3) = List_env1s_cent(3,i_1s)
|
||||
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c)
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
|
||||
@ -529,7 +530,7 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
|
||||
|
||||
! ---
|
||||
|
||||
v_ij_u_cst_mu_j1b_an(j,i,ipoint) = tmp
|
||||
v_ij_u_cst_mu_env_an(j,i,ipoint) = tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -539,13 +540,13 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
v_ij_u_cst_mu_j1b_an(j,i,ipoint) = v_ij_u_cst_mu_j1b_an(i,j,ipoint)
|
||||
v_ij_u_cst_mu_env_an(j,i,ipoint) = v_ij_u_cst_mu_env_an(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for v_ij_u_cst_mu_j1b_an', wall1 - wall0
|
||||
print*, ' wall time for v_ij_u_cst_mu_env_an (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
574
plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f
Normal file
574
plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f
Normal file
@ -0,0 +1,574 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_0, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_x, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_y, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_z, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_2, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Ir2_Mu_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12]
|
||||
!
|
||||
! Ir2_Mu_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2
|
||||
! Ir2_Mu_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2
|
||||
! Ir2_Mu_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2
|
||||
!
|
||||
! Ir2_Mu_long_Du_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j, ipoint, i_1s
|
||||
double precision :: r(3), int_clb(7), int_erf(7)
|
||||
double precision :: c_1s, e_1s, R_1s(3)
|
||||
double precision :: tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2
|
||||
double precision :: wall0, wall1
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
|
||||
|
||||
|
||||
print *, ' providing Ir2_Mu_long_Du ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, c_1s, e_1s, R_1s, int_erf, int_clb, &
|
||||
!$OMP tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, &
|
||||
!$OMP List_env1s_size, List_env1s_expo, &
|
||||
!$OMP List_env1s_coef, List_env1s_cent, &
|
||||
!$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_x, &
|
||||
!$OMP Ir2_Mu_long_Du_y, Ir2_Mu_long_Du_z, &
|
||||
!$OMP Ir2_Mu_long_Du_2)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
r(2) = final_grid_points(2,ipoint)
|
||||
r(3) = final_grid_points(3,ipoint)
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
|
||||
call NAI_pol_012_mult_erf_ao(i, j, 1.d+9, r, int_clb)
|
||||
call NAI_pol_012_mult_erf_ao(i, j, mu_erf, r, int_erf)
|
||||
|
||||
tmp_Du_0 = int_clb(1) - int_erf(1)
|
||||
tmp_Du_x = int_clb(2) - int_erf(2)
|
||||
tmp_Du_y = int_clb(3) - int_erf(3)
|
||||
tmp_Du_z = int_clb(4) - int_erf(4)
|
||||
tmp_Du_2 = int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)
|
||||
|
||||
do i_1s = 2, List_env1s_size
|
||||
|
||||
e_1s = List_env1s_expo(i_1s)
|
||||
c_1s = List_env1s_coef(i_1s)
|
||||
R_1s(1) = List_env1s_cent(1,i_1s)
|
||||
R_1s(2) = List_env1s_cent(2,i_1s)
|
||||
R_1s(3) = List_env1s_cent(3,i_1s)
|
||||
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, e_1s, R_1s, 1.d+9, r, int_clb)
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, e_1s, R_1s, mu_erf, r, int_erf)
|
||||
|
||||
tmp_Du_0 = tmp_Du_0 + c_1s * (int_clb(1) - int_erf(1))
|
||||
tmp_Du_x = tmp_Du_x + c_1s * (int_clb(2) - int_erf(2))
|
||||
tmp_Du_y = tmp_Du_y + c_1s * (int_clb(3) - int_erf(3))
|
||||
tmp_Du_z = tmp_Du_z + c_1s * (int_clb(4) - int_erf(4))
|
||||
tmp_Du_2 = tmp_Du_2 + c_1s * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
|
||||
enddo
|
||||
|
||||
Ir2_Mu_long_Du_0(j,i,ipoint) = tmp_Du_0
|
||||
Ir2_Mu_long_Du_x(j,i,ipoint) = tmp_Du_x
|
||||
Ir2_Mu_long_Du_y(j,i,ipoint) = tmp_Du_y
|
||||
Ir2_Mu_long_Du_z(j,i,ipoint) = tmp_Du_z
|
||||
Ir2_Mu_long_Du_2(j,i,ipoint) = tmp_Du_2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
Ir2_Mu_long_Du_0(j,i,ipoint) = Ir2_Mu_long_Du_0(i,j,ipoint)
|
||||
Ir2_Mu_long_Du_x(j,i,ipoint) = Ir2_Mu_long_Du_x(i,j,ipoint)
|
||||
Ir2_Mu_long_Du_y(j,i,ipoint) = Ir2_Mu_long_Du_y(i,j,ipoint)
|
||||
Ir2_Mu_long_Du_z(j,i,ipoint) = Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
Ir2_Mu_long_Du_2(j,i,ipoint) = Ir2_Mu_long_Du_2(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for Ir2_Mu_long_Du (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Ir2_Mu_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2}
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j, ipoint, i_1s
|
||||
double precision :: r(3)
|
||||
double precision :: coef, beta, B_center(3)
|
||||
double precision :: tmp_Du
|
||||
double precision :: mu_sq, dx, dy, dz, tmp_arg, rmu_sq(3)
|
||||
double precision :: e_1s, c_1s, R_1s(3)
|
||||
double precision :: wall0, wall1
|
||||
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
|
||||
|
||||
|
||||
print *, ' providing Ir2_Mu_gauss_Du ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
mu_sq = mu_erf * mu_erf
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, &
|
||||
!$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
|
||||
!$OMP List_env1s_size, List_env1s_expo, &
|
||||
!$OMP List_env1s_coef, List_env1s_cent, &
|
||||
!$OMP Ir2_Mu_gauss_Du)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
r(2) = final_grid_points(2,ipoint)
|
||||
r(3) = final_grid_points(3,ipoint)
|
||||
|
||||
rmu_sq(1) = mu_sq * r(1)
|
||||
rmu_sq(2) = mu_sq * r(2)
|
||||
rmu_sq(3) = mu_sq * r(3)
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
|
||||
tmp_Du = overlap_gauss_r12_ao(r, mu_sq, j, i)
|
||||
|
||||
do i_1s = 2, List_env1s_size
|
||||
|
||||
e_1s = List_env1s_expo(i_1s)
|
||||
c_1s = List_env1s_coef(i_1s)
|
||||
R_1s(1) = List_env1s_cent(1,i_1s)
|
||||
R_1s(2) = List_env1s_cent(2,i_1s)
|
||||
R_1s(3) = List_env1s_cent(3,i_1s)
|
||||
|
||||
dx = r(1) - R_1s(1)
|
||||
dy = r(2) - R_1s(2)
|
||||
dz = r(3) - R_1s(3)
|
||||
|
||||
beta = mu_sq + e_1s
|
||||
tmp_arg = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
|
||||
coef = c_1s * dexp(-tmp_arg)
|
||||
B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
|
||||
B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
|
||||
B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
|
||||
|
||||
tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
|
||||
enddo
|
||||
|
||||
Ir2_Mu_gauss_Du(j,i,ipoint) = tmp_Du
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
|
||||
Ir2_Mu_gauss_Du(j,i,ipoint) = Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for Ir2_Mu_gauss_Du (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_0, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_x, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_y, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_z, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_2, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Ir2_Mu_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12]
|
||||
!
|
||||
! Ir2_Mu_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2
|
||||
! Ir2_Mu_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2
|
||||
! Ir2_Mu_long_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2
|
||||
!
|
||||
! Ir2_Mu_long_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j, ipoint, i_1s
|
||||
double precision :: r(3), int_clb(7), int_erf(7)
|
||||
double precision :: coef, beta, B_center(3)
|
||||
double precision :: tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2
|
||||
double precision :: mu_sq, tmp_arg, dx, dy, dz, rmu_sq(3)
|
||||
double precision :: e_1s, c_1s, R_1s(3)
|
||||
double precision :: wall0, wall1
|
||||
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
|
||||
|
||||
print *, ' providing Ir2_Mu_long_Du2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
mu_sq = mu_erf * mu_erf
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, r, rmu_sq, dx, dy, dz, &
|
||||
!$OMP e_1s, c_1s, R_1s, tmp_arg, coef, beta, B_center, &
|
||||
!$OMP int_erf, int_clb, &
|
||||
!$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
|
||||
!$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, &
|
||||
!$OMP List_env1s_square_coef, List_env1s_square_cent, &
|
||||
!$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, &
|
||||
!$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, &
|
||||
!$OMP Ir2_Mu_long_Du2_2)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
r(2) = final_grid_points(2,ipoint)
|
||||
r(3) = final_grid_points(3,ipoint)
|
||||
|
||||
rmu_sq(1) = mu_sq * r(1)
|
||||
rmu_sq(2) = mu_sq * r(2)
|
||||
rmu_sq(3) = mu_sq * r(3)
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, mu_sq, r, 1.d+9, r, int_clb)
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, mu_sq, r, mu_erf, r, int_erf)
|
||||
|
||||
tmp_Du2_0 = int_clb(1) - int_erf(1)
|
||||
tmp_Du2_x = int_clb(2) - int_erf(2)
|
||||
tmp_Du2_y = int_clb(3) - int_erf(3)
|
||||
tmp_Du2_z = int_clb(4) - int_erf(4)
|
||||
tmp_Du2_2 = int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)
|
||||
|
||||
do i_1s = 2, List_env1s_square_size
|
||||
|
||||
e_1s = List_env1s_square_expo(i_1s)
|
||||
c_1s = List_env1s_square_coef(i_1s)
|
||||
R_1s(1) = List_env1s_square_cent(1,i_1s)
|
||||
R_1s(2) = List_env1s_square_cent(2,i_1s)
|
||||
R_1s(3) = List_env1s_square_cent(3,i_1s)
|
||||
|
||||
dx = r(1) - R_1s(1)
|
||||
dy = r(2) - R_1s(2)
|
||||
dz = r(3) - R_1s(3)
|
||||
|
||||
beta = mu_sq + e_1s
|
||||
tmp_arg = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
|
||||
coef = c_1s * dexp(-tmp_arg)
|
||||
B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
|
||||
B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
|
||||
B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
|
||||
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_clb)
|
||||
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_erf)
|
||||
|
||||
tmp_Du2_0 = tmp_Du2_0 + coef * (int_clb(1) - int_erf(1))
|
||||
tmp_Du2_x = tmp_Du2_x + coef * (int_clb(2) - int_erf(2))
|
||||
tmp_Du2_y = tmp_Du2_y + coef * (int_clb(3) - int_erf(3))
|
||||
tmp_Du2_z = tmp_Du2_z + coef * (int_clb(4) - int_erf(4))
|
||||
tmp_Du2_2 = tmp_Du2_2 + coef * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
|
||||
enddo
|
||||
|
||||
Ir2_Mu_long_Du2_0(j,i,ipoint) = tmp_Du2_0
|
||||
Ir2_Mu_long_Du2_x(j,i,ipoint) = tmp_Du2_x
|
||||
Ir2_Mu_long_Du2_y(j,i,ipoint) = tmp_Du2_y
|
||||
Ir2_Mu_long_Du2_z(j,i,ipoint) = tmp_Du2_z
|
||||
Ir2_Mu_long_Du2_2(j,i,ipoint) = tmp_Du2_2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
Ir2_Mu_long_Du2_0(j,i,ipoint) = Ir2_Mu_long_Du2_0(i,j,ipoint)
|
||||
Ir2_Mu_long_Du2_x(j,i,ipoint) = Ir2_Mu_long_Du2_x(i,j,ipoint)
|
||||
Ir2_Mu_long_Du2_y(j,i,ipoint) = Ir2_Mu_long_Du2_y(i,j,ipoint)
|
||||
Ir2_Mu_long_Du2_z(j,i,ipoint) = Ir2_Mu_long_Du2_z(i,j,ipoint)
|
||||
Ir2_Mu_long_Du2_2(j,i,ipoint) = Ir2_Mu_long_Du2_2(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for Ir2_Mu_long_Du2 (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du2, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Ir2_Mu_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2}
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j, ipoint, i_1s
|
||||
double precision :: r(3)
|
||||
double precision :: coef, beta, B_center(3)
|
||||
double precision :: tmp_Du2
|
||||
double precision :: mu_sq, dx, dy, dz, tmp_arg, rmu_sq(3)
|
||||
double precision :: e_1s, c_1s, R_1s(3)
|
||||
double precision :: wall0, wall1
|
||||
|
||||
double precision, external :: overlap_gauss_r12_ao
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
|
||||
|
||||
|
||||
print *, ' providing Ir2_Mu_gauss_Du2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
mu_sq = 2.d0 * mu_erf * mu_erf
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, &
|
||||
!$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du2) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
|
||||
!$OMP List_env1s_square_size, List_env1s_square_expo, &
|
||||
!$OMP List_env1s_square_coef, List_env1s_square_cent, &
|
||||
!$OMP Ir2_Mu_gauss_Du2)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
r(2) = final_grid_points(2,ipoint)
|
||||
r(3) = final_grid_points(3,ipoint)
|
||||
|
||||
rmu_sq(1) = mu_sq * r(1)
|
||||
rmu_sq(2) = mu_sq * r(2)
|
||||
rmu_sq(3) = mu_sq * r(3)
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
|
||||
tmp_Du2 = overlap_gauss_r12_ao(r, mu_sq, j, i)
|
||||
|
||||
do i_1s = 2, List_env1s_square_size
|
||||
|
||||
e_1s = List_env1s_square_expo(i_1s)
|
||||
c_1s = List_env1s_square_coef(i_1s)
|
||||
R_1s(1) = List_env1s_square_cent(1,i_1s)
|
||||
R_1s(2) = List_env1s_square_cent(2,i_1s)
|
||||
R_1s(3) = List_env1s_square_cent(3,i_1s)
|
||||
|
||||
dx = r(1) - R_1s(1)
|
||||
dy = r(2) - R_1s(2)
|
||||
dz = r(3) - R_1s(3)
|
||||
|
||||
beta = mu_sq + e_1s
|
||||
tmp_arg = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
|
||||
coef = c_1s * dexp(-tmp_arg)
|
||||
B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
|
||||
B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
|
||||
B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
|
||||
|
||||
tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
|
||||
enddo
|
||||
|
||||
Ir2_Mu_gauss_Du2(j,i,ipoint) = tmp_Du2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
|
||||
Ir2_Mu_gauss_Du2(j,i,ipoint) = Ir2_Mu_gauss_Du2(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for Ir2_Mu_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_0, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_x, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_y, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_z, (ao_num, ao_num, n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_2, (ao_num, ao_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Ir2_Mu_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2
|
||||
!
|
||||
! Ir2_Mu_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2
|
||||
! Ir2_Mu_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2
|
||||
! Ir2_Mu_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2
|
||||
!
|
||||
! Ir2_Mu_short_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j, ipoint, i_1s, i_fit
|
||||
double precision :: r(3), ints(7)
|
||||
double precision :: coef, beta, B_center(3)
|
||||
double precision :: tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2
|
||||
double precision :: tmp_arg, dx, dy, dz
|
||||
double precision :: expo_fit, coef_fit, e_1s, c_1s, R_1s(3)
|
||||
double precision :: wall0, wall1
|
||||
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
|
||||
PROVIDE ng_fit_jast expo_gauss_1_erf_x_2 coef_gauss_1_erf_x_2
|
||||
|
||||
print *, ' providing Ir2_Mu_short_Du2 ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, dx, dy, dz, &
|
||||
!$OMP expo_fit, coef_fit, e_1s, c_1s, R_1s, &
|
||||
!$OMP tmp_arg, coef, beta, B_center, ints, &
|
||||
!$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, &
|
||||
!$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
|
||||
!$OMP List_env1s_square_size, List_env1s_square_expo, &
|
||||
!$OMP List_env1s_square_coef, List_env1s_square_cent, &
|
||||
!$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, &
|
||||
!$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, &
|
||||
!$OMP Ir2_Mu_short_Du2_2)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
r(1) = final_grid_points(1,ipoint)
|
||||
r(2) = final_grid_points(2,ipoint)
|
||||
r(3) = final_grid_points(3,ipoint)
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
|
||||
tmp_Du2_0 = 0.d0
|
||||
tmp_Du2_x = 0.d0
|
||||
tmp_Du2_y = 0.d0
|
||||
tmp_Du2_z = 0.d0
|
||||
tmp_Du2_2 = 0.d0
|
||||
do i_fit = 1, ng_fit_jast
|
||||
|
||||
expo_fit = expo_gauss_1_erf_x_2(i_fit)
|
||||
coef_fit = coef_gauss_1_erf_x_2(i_fit)
|
||||
|
||||
call overlap_gauss_r12_ao_012(r, expo_fit, i, j, ints)
|
||||
|
||||
tmp_Du2_0 += coef_fit * ints(1)
|
||||
tmp_Du2_x += coef_fit * ints(2)
|
||||
tmp_Du2_y += coef_fit * ints(3)
|
||||
tmp_Du2_z += coef_fit * ints(4)
|
||||
tmp_Du2_2 += coef_fit * (ints(5) + ints(6) + ints(7))
|
||||
|
||||
do i_1s = 2, List_env1s_square_size
|
||||
|
||||
e_1s = List_env1s_square_expo(i_1s)
|
||||
c_1s = List_env1s_square_coef(i_1s)
|
||||
R_1s(1) = List_env1s_square_cent(1,i_1s)
|
||||
R_1s(2) = List_env1s_square_cent(2,i_1s)
|
||||
R_1s(3) = List_env1s_square_cent(3,i_1s)
|
||||
|
||||
dx = r(1) - R_1s(1)
|
||||
dy = r(2) - R_1s(2)
|
||||
dz = r(3) - R_1s(3)
|
||||
|
||||
beta = expo_fit + e_1s
|
||||
tmp_arg = expo_fit * e_1s * (dx*dx + dy*dy + dz*dz) / beta
|
||||
coef = coef_fit * c_1s * dexp(-tmp_arg)
|
||||
B_center(1) = (expo_fit * r(1) + e_1s * R_1s(1)) / beta
|
||||
B_center(2) = (expo_fit * r(2) + e_1s * R_1s(2)) / beta
|
||||
B_center(3) = (expo_fit * r(3) + e_1s * R_1s(3)) / beta
|
||||
|
||||
call overlap_gauss_r12_ao_012(B_center, beta, i, j, ints)
|
||||
|
||||
tmp_Du2_0 += coef * ints(1)
|
||||
tmp_Du2_x += coef * ints(2)
|
||||
tmp_Du2_y += coef * ints(3)
|
||||
tmp_Du2_z += coef * ints(4)
|
||||
tmp_Du2_2 += coef * (ints(5) + ints(6) + ints(7))
|
||||
enddo ! i_1s
|
||||
enddo ! i_fit
|
||||
|
||||
Ir2_Mu_short_Du2_0(j,i,ipoint) = tmp_Du2_0
|
||||
Ir2_Mu_short_Du2_x(j,i,ipoint) = tmp_Du2_x
|
||||
Ir2_Mu_short_Du2_y(j,i,ipoint) = tmp_Du2_y
|
||||
Ir2_Mu_short_Du2_z(j,i,ipoint) = tmp_Du2_z
|
||||
Ir2_Mu_short_Du2_2(j,i,ipoint) = tmp_Du2_2
|
||||
enddo ! j
|
||||
enddo ! i
|
||||
enddo ! ipoint
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 2, ao_num
|
||||
do j = 1, i-1
|
||||
Ir2_Mu_short_Du2_0(j,i,ipoint) = Ir2_Mu_short_Du2_0(i,j,ipoint)
|
||||
Ir2_Mu_short_Du2_x(j,i,ipoint) = Ir2_Mu_short_Du2_x(i,j,ipoint)
|
||||
Ir2_Mu_short_Du2_y(j,i,ipoint) = Ir2_Mu_short_Du2_y(i,j,ipoint)
|
||||
Ir2_Mu_short_Du2_z(j,i,ipoint) = Ir2_Mu_short_Du2_z(i,j,ipoint)
|
||||
Ir2_Mu_short_Du2_2(j,i,ipoint) = Ir2_Mu_short_Du2_2(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*, ' wall time for Ir2_Mu_short_Du2 (min) = ', (wall1 - wall0) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
197
plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f
Normal file
197
plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f
Normal file
@ -0,0 +1,197 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [integer, List_comb_thr_b2_size, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [integer, max_List_comb_thr_b2_size]
|
||||
|
||||
implicit none
|
||||
integer :: i_1s, i, j, ipoint
|
||||
integer :: list(ao_num)
|
||||
double precision :: coef,beta,center(3),int_env
|
||||
double precision :: r(3),weight,dist
|
||||
|
||||
List_comb_thr_b2_size = 0
|
||||
print*,'List_env1s_size = ',List_env1s_size
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
do i_1s = 1, List_env1s_size
|
||||
coef = List_env1s_coef(i_1s)
|
||||
if(dabs(coef).lt.thrsh_cycle_tc) cycle
|
||||
beta = List_env1s_expo(i_1s)
|
||||
beta = max(beta,1.d-12)
|
||||
center(1:3) = List_env1s_cent(1:3,i_1s)
|
||||
int_env = 0.d0
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
int_env += 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_env).gt.thrsh_cycle_tc)then
|
||||
List_comb_thr_b2_size(j,i) += 1
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, i-1
|
||||
List_comb_thr_b2_size(j,i) = List_comb_thr_b2_size(i,j)
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, ao_num
|
||||
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
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, ( max_List_comb_thr_b2_size,ao_num,ao_num)]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, ( max_List_comb_thr_b2_size,ao_num,ao_num)]
|
||||
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3,max_List_comb_thr_b2_size,ao_num,ao_num)]
|
||||
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_env , ( 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_env
|
||||
double precision :: r(3),weight,dist
|
||||
|
||||
ao_abs_comb_b2_env = 10000000.d0
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
icount = 0
|
||||
do i_1s = 1, List_env1s_size
|
||||
coef = List_env1s_coef (i_1s)
|
||||
if(dabs(coef).lt.thrsh_cycle_tc)cycle
|
||||
beta = List_env1s_expo (i_1s)
|
||||
center(1:3) = List_env1s_cent(1:3,i_1s)
|
||||
int_env = 0.d0
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
int_env += 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_env).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
|
||||
List_comb_thr_b2_cent(1:3,icount,j,i) = center(1:3)
|
||||
ao_abs_comb_b2_env(icount,j,i) = int_env
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, i-1
|
||||
do icount = 1, List_comb_thr_b2_size(j,i)
|
||||
List_comb_thr_b2_coef(icount,j,i) = List_comb_thr_b2_coef(icount,i,j)
|
||||
List_comb_thr_b2_expo(icount,j,i) = List_comb_thr_b2_expo(icount,i,j)
|
||||
List_comb_thr_b2_cent(1:3,icount,j,i) = List_comb_thr_b2_cent(1:3,icount,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [integer, List_comb_thr_b3_size, (ao_num,ao_num)]
|
||||
&BEGIN_PROVIDER [integer, max_List_comb_thr_b3_size]
|
||||
|
||||
implicit none
|
||||
integer :: i_1s,i,j,ipoint
|
||||
integer :: list(ao_num)
|
||||
double precision :: coef,beta,center(3),int_env
|
||||
double precision :: r(3),weight,dist
|
||||
|
||||
List_comb_thr_b3_size = 0
|
||||
print*,'List_env1s_square_size = ',List_env1s_square_size
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do i_1s = 1, List_env1s_square_size
|
||||
coef = List_env1s_square_coef (i_1s)
|
||||
beta = List_env1s_square_expo (i_1s)
|
||||
center(1:3) = List_env1s_square_cent(1:3,i_1s)
|
||||
if(dabs(coef).lt.thrsh_cycle_tc)cycle
|
||||
int_env = 0.d0
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
int_env += 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_env).gt.thrsh_cycle_tc) then
|
||||
List_comb_thr_b3_size(j,i) += 1
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, ao_num
|
||||
list(i) = maxval(List_comb_thr_b3_size(:,i))
|
||||
enddo
|
||||
|
||||
max_List_comb_thr_b3_size = maxval(list)
|
||||
print*, ' max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, List_comb_thr_b3_coef, ( max_List_comb_thr_b3_size,ao_num,ao_num)]
|
||||
&BEGIN_PROVIDER [double precision, List_comb_thr_b3_expo, ( max_List_comb_thr_b3_size,ao_num,ao_num)]
|
||||
&BEGIN_PROVIDER [double precision, List_comb_thr_b3_cent, (3, max_List_comb_thr_b3_size,ao_num,ao_num)]
|
||||
&BEGIN_PROVIDER [double precision, ao_abs_comb_b3_env , ( 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_env
|
||||
double precision :: r(3),weight,dist
|
||||
|
||||
ao_abs_comb_b3_env = 10000000.d0
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
icount = 0
|
||||
do i_1s = 1, List_env1s_square_size
|
||||
coef = List_env1s_square_coef (i_1s)
|
||||
beta = List_env1s_square_expo (i_1s)
|
||||
beta = max(beta,1.d-12)
|
||||
center(1:3) = List_env1s_square_cent(1:3,i_1s)
|
||||
if(dabs(coef).lt.thrsh_cycle_tc)cycle
|
||||
int_env = 0.d0
|
||||
do ipoint = 1, n_points_extra_final_grid
|
||||
r(1:3) = final_grid_points_extra(1:3,ipoint)
|
||||
weight = final_weight_at_r_vector_extra(ipoint)
|
||||
dist = ( center(1) - r(1) )*( center(1) - r(1) )
|
||||
dist += ( center(2) - r(2) )*( center(2) - r(2) )
|
||||
dist += ( center(3) - r(3) )*( center(3) - r(3) )
|
||||
int_env += 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_env).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
|
||||
List_comb_thr_b3_cent(1:3,icount,j,i) = center(1:3)
|
||||
ao_abs_comb_b3_env(icount,j,i) = int_env
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
@ -200,7 +200,7 @@ subroutine overlap_gauss_r12_v(D_center, LD_D, delta, A_center, B_center, power_
|
||||
|
||||
deallocate(A_new, A_center_new, fact_a_new, iorder_a_new, overlap)
|
||||
|
||||
end subroutine overlap_gauss_r12_v
|
||||
end
|
||||
|
||||
!---
|
||||
|
||||
@ -1,5 +1,7 @@
|
||||
ao_two_e_erf_ints
|
||||
ao_two_e_ints
|
||||
mo_one_e_ints
|
||||
ao_many_one_e_ints
|
||||
dft_utils_in_r
|
||||
tc_keywords
|
||||
hamiltonian
|
||||
jastrow
|
||||
@ -23,10 +23,9 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
|
||||
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
double precision :: ao_tc_sym_two_e_pot, ao_two_e_integral_erf
|
||||
double precision :: j1b_gauss_2e_j1, j1b_gauss_2e_j2
|
||||
double precision :: env_gauss_2e_j1, env_gauss_2e_j2
|
||||
|
||||
|
||||
PROVIDE j1b_type
|
||||
|
||||
thr = ao_integrals_threshold
|
||||
|
||||
@ -53,14 +52,6 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
|
||||
integral_erf = ao_two_e_integral_erf(i, k, j, l)
|
||||
integral = integral_erf + integral_pot
|
||||
|
||||
!if( j1b_type .eq. 1 ) then
|
||||
! !print *, ' j1b type 1 is added'
|
||||
! integral = integral + j1b_gauss_2e_j1(i, k, j, l)
|
||||
!elseif( j1b_type .eq. 2 ) then
|
||||
! !print *, ' j1b type 2 is added'
|
||||
! integral = integral + j1b_gauss_2e_j2(i, k, j, l)
|
||||
!endif
|
||||
|
||||
if(abs(integral) < thr) then
|
||||
cycle
|
||||
endif
|
||||
@ -1,10 +1,10 @@
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
|
||||
BEGIN_PROVIDER [double precision, env_gauss_hermII, (ao_num,ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! :math:`\langle \chi_A | -0.5 \grad \tau_{1b} \cdot \grad \tau_{1b} | \chi_B \rangle`
|
||||
! :math:`\langle \chi_A | -0.5 \grad \tau_{env} \cdot \grad \tau_{env} | \chi_B \rangle`
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
|
||||
|
||||
double precision :: int_gauss_4G
|
||||
|
||||
PROVIDE j1b_type j1b_pen j1b_coeff
|
||||
|
||||
! --------------------------------------------------------------------------------
|
||||
! -- Dummy call to provide everything
|
||||
dim1 = 100
|
||||
@ -38,10 +36,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
|
||||
! --------------------------------------------------------------------------------
|
||||
|
||||
|
||||
j1b_gauss_hermII(1:ao_num,1:ao_num) = 0.d0
|
||||
|
||||
if(j1b_type .eq. 1) then
|
||||
! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
|
||||
env_gauss_hermII(1:ao_num,1:ao_num) = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -51,7 +46,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
|
||||
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
|
||||
!$OMP ao_power, ao_nucl, nucl_coord, &
|
||||
!$OMP ao_coef_normalized_ordered_transp, &
|
||||
!$OMP nucl_num, j1b_pen, j1b_gauss_hermII)
|
||||
!$OMP nucl_num, env_expo, env_gauss_hermII)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do j = 1, ao_num
|
||||
num_A = ao_nucl(j)
|
||||
@ -71,11 +66,11 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
|
||||
|
||||
c = 0.d0
|
||||
do k1 = 1, nucl_num
|
||||
gama1 = j1b_pen(k1)
|
||||
gama1 = env_expo(k1)
|
||||
C_center1(1:3) = nucl_coord(k1,1:3)
|
||||
|
||||
do k2 = 1, nucl_num
|
||||
gama2 = j1b_pen(k2)
|
||||
gama2 = env_expo(k2)
|
||||
C_center2(1:3) = nucl_coord(k2,1:3)
|
||||
|
||||
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
|
||||
@ -86,7 +81,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
|
||||
enddo
|
||||
enddo
|
||||
|
||||
j1b_gauss_hermII(i,j) = j1b_gauss_hermII(i,j) &
|
||||
env_gauss_hermII(i,j) = env_gauss_hermII(i,j) &
|
||||
+ ao_coef_normalized_ordered_transp(l,j) &
|
||||
* ao_coef_normalized_ordered_transp(m,i) * c
|
||||
enddo
|
||||
@ -96,68 +91,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
elseif(j1b_type .eq. 2) then
|
||||
! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k1, k2, l, m, alpha, beta, gama1, gama2, &
|
||||
!$OMP A_center, B_center, C_center1, C_center2, &
|
||||
!$OMP power_A, power_B, num_A, num_B, c1, c, &
|
||||
!$OMP coef1, coef2) &
|
||||
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
|
||||
!$OMP ao_power, ao_nucl, nucl_coord, &
|
||||
!$OMP ao_coef_normalized_ordered_transp, &
|
||||
!$OMP nucl_num, j1b_pen, j1b_gauss_hermII, &
|
||||
!$OMP j1b_coeff)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do j = 1, ao_num
|
||||
num_A = ao_nucl(j)
|
||||
power_A(1:3) = ao_power(j,1:3)
|
||||
A_center(1:3) = nucl_coord(num_A,1:3)
|
||||
|
||||
do i = 1, ao_num
|
||||
num_B = ao_nucl(i)
|
||||
power_B(1:3) = ao_power(i,1:3)
|
||||
B_center(1:3) = nucl_coord(num_B,1:3)
|
||||
|
||||
do l = 1, ao_prim_num(j)
|
||||
alpha = ao_expo_ordered_transp(l,j)
|
||||
|
||||
do m = 1, ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
|
||||
c = 0.d0
|
||||
do k1 = 1, nucl_num
|
||||
gama1 = j1b_pen (k1)
|
||||
coef1 = j1b_coeff(k1)
|
||||
C_center1(1:3) = nucl_coord(k1,1:3)
|
||||
|
||||
do k2 = 1, nucl_num
|
||||
gama2 = j1b_pen (k2)
|
||||
coef2 = j1b_coeff(k2)
|
||||
C_center2(1:3) = nucl_coord(k2,1:3)
|
||||
|
||||
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
|
||||
c1 = int_gauss_4G( A_center, B_center, C_center1, C_center2 &
|
||||
, power_A, power_B, alpha, beta, gama1, gama2 )
|
||||
|
||||
c = c - 2.d0 * gama1 * gama2 * coef1 * coef2 * c1
|
||||
enddo
|
||||
enddo
|
||||
|
||||
j1b_gauss_hermII(i,j) = j1b_gauss_hermII(i,j) &
|
||||
+ ao_coef_normalized_ordered_transp(l,j) &
|
||||
* ao_coef_normalized_ordered_transp(m,i) * c
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,10 +1,10 @@
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
|
||||
BEGIN_PROVIDER [double precision, env_gauss_hermI, (ao_num,ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! :math:`\langle \chi_A | -0.5 \Delta \tau_{1b} | \chi_B \rangle`
|
||||
! :math:`\langle \chi_A | -0.5 \Delta \tau_{env} | \chi_B \rangle`
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
|
||||
|
||||
double precision :: int_gauss_r0, int_gauss_r2
|
||||
|
||||
PROVIDE j1b_type j1b_pen j1b_coeff
|
||||
|
||||
! --------------------------------------------------------------------------------
|
||||
! -- Dummy call to provide everything
|
||||
dim1 = 100
|
||||
@ -37,10 +35,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
|
||||
, overlap_y, d_a_2, overlap_z, overlap, dim1 )
|
||||
! --------------------------------------------------------------------------------
|
||||
|
||||
j1b_gauss_hermI(1:ao_num,1:ao_num) = 0.d0
|
||||
|
||||
if(j1b_type .eq. 1) then
|
||||
! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
|
||||
env_gauss_hermI(1:ao_num,1:ao_num) = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -50,7 +45,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
|
||||
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
|
||||
!$OMP ao_power, ao_nucl, nucl_coord, &
|
||||
!$OMP ao_coef_normalized_ordered_transp, &
|
||||
!$OMP nucl_num, j1b_pen, j1b_gauss_hermI)
|
||||
!$OMP nucl_num, env_expo, env_gauss_hermI)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do j = 1, ao_num
|
||||
num_A = ao_nucl(j)
|
||||
@ -70,7 +65,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
|
||||
|
||||
c = 0.d0
|
||||
do k = 1, nucl_num
|
||||
gama = j1b_pen(k)
|
||||
gama = env_expo(k)
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
||||
! < XA | exp[-gama r_C^2] | XB >
|
||||
@ -84,7 +79,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
|
||||
c = c + 3.d0 * gama * c1 - 2.d0 * gama * gama * c2
|
||||
enddo
|
||||
|
||||
j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j) &
|
||||
env_gauss_hermI(i,j) = env_gauss_hermI(i,j) &
|
||||
+ ao_coef_normalized_ordered_transp(l,j) &
|
||||
* ao_coef_normalized_ordered_transp(m,i) * c
|
||||
enddo
|
||||
@ -94,65 +89,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
elseif(j1b_type .eq. 2) then
|
||||
! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef, &
|
||||
!$OMP A_center, B_center, C_center, power_A, power_B, &
|
||||
!$OMP num_A, num_B, c1, c2, c) &
|
||||
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
|
||||
!$OMP ao_power, ao_nucl, nucl_coord, &
|
||||
!$OMP ao_coef_normalized_ordered_transp, &
|
||||
!$OMP nucl_num, j1b_pen, j1b_gauss_hermI, &
|
||||
!$OMP j1b_coeff)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do j = 1, ao_num
|
||||
num_A = ao_nucl(j)
|
||||
power_A(1:3) = ao_power(j,1:3)
|
||||
A_center(1:3) = nucl_coord(num_A,1:3)
|
||||
|
||||
do i = 1, ao_num
|
||||
num_B = ao_nucl(i)
|
||||
power_B(1:3) = ao_power(i,1:3)
|
||||
B_center(1:3) = nucl_coord(num_B,1:3)
|
||||
|
||||
do l = 1, ao_prim_num(j)
|
||||
alpha = ao_expo_ordered_transp(l,j)
|
||||
|
||||
do m = 1, ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
|
||||
c = 0.d0
|
||||
do k = 1, nucl_num
|
||||
gama = j1b_pen (k)
|
||||
coef = j1b_coeff(k)
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
||||
! < XA | exp[-gama r_C^2] | XB >
|
||||
c1 = int_gauss_r0( A_center, B_center, C_center &
|
||||
, power_A, power_B, alpha, beta, gama )
|
||||
|
||||
! < XA | r_A^2 exp[-gama r_C^2] | XB >
|
||||
c2 = int_gauss_r2( A_center, B_center, C_center &
|
||||
, power_A, power_B, alpha, beta, gama )
|
||||
|
||||
c = c + 3.d0 * gama * coef * c1 - 2.d0 * gama * gama * coef * c2
|
||||
enddo
|
||||
|
||||
j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j) &
|
||||
+ ao_coef_normalized_ordered_transp(l,j) &
|
||||
* ao_coef_normalized_ordered_transp(m,i) * c
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1,10 +1,11 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
|
||||
BEGIN_PROVIDER [double precision, env_gauss_nonherm, (ao_num,ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! j1b_gauss_nonherm(i,j) = \langle \chi_j | - grad \tau_{1b} \cdot grad | \chi_i \rangle
|
||||
! env_gauss_nonherm(i,j) = \langle \chi_j | - grad \tau_{env} \cdot grad | \chi_i \rangle
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -22,8 +23,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
|
||||
|
||||
double precision :: int_gauss_deriv
|
||||
|
||||
PROVIDE j1b_type j1b_pen j1b_coeff
|
||||
|
||||
! --------------------------------------------------------------------------------
|
||||
! -- Dummy call to provide everything
|
||||
dim1 = 100
|
||||
@ -38,10 +37,8 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
|
||||
! --------------------------------------------------------------------------------
|
||||
|
||||
|
||||
j1b_gauss_nonherm(1:ao_num,1:ao_num) = 0.d0
|
||||
env_gauss_nonherm(1:ao_num,1:ao_num) = 0.d0
|
||||
|
||||
if(j1b_type .eq. 1) then
|
||||
! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -51,7 +48,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
|
||||
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
|
||||
!$OMP ao_power, ao_nucl, nucl_coord, &
|
||||
!$OMP ao_coef_normalized_ordered_transp, &
|
||||
!$OMP nucl_num, j1b_pen, j1b_gauss_nonherm)
|
||||
!$OMP nucl_num, env_expo, env_gauss_nonherm)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do j = 1, ao_num
|
||||
num_A = ao_nucl(j)
|
||||
@ -71,7 +68,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
|
||||
|
||||
c = 0.d0
|
||||
do k = 1, nucl_num
|
||||
gama = j1b_pen(k)
|
||||
gama = env_expo(k)
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
||||
! \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
|
||||
@ -81,7 +78,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
|
||||
c = c + 2.d0 * gama * c1
|
||||
enddo
|
||||
|
||||
j1b_gauss_nonherm(i,j) = j1b_gauss_nonherm(i,j) &
|
||||
env_gauss_nonherm(i,j) = env_gauss_nonherm(i,j) &
|
||||
+ ao_coef_normalized_ordered_transp(l,j) &
|
||||
* ao_coef_normalized_ordered_transp(m,i) * c
|
||||
enddo
|
||||
@ -91,61 +88,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
elseif(j1b_type .eq. 2) then
|
||||
! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef, &
|
||||
!$OMP A_center, B_center, C_center, power_A, power_B, &
|
||||
!$OMP num_A, num_B, c1, c) &
|
||||
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
|
||||
!$OMP ao_power, ao_nucl, nucl_coord, &
|
||||
!$OMP ao_coef_normalized_ordered_transp, &
|
||||
!$OMP nucl_num, j1b_pen, j1b_gauss_nonherm, &
|
||||
!$OMP j1b_coeff)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do j = 1, ao_num
|
||||
num_A = ao_nucl(j)
|
||||
power_A(1:3) = ao_power(j,1:3)
|
||||
A_center(1:3) = nucl_coord(num_A,1:3)
|
||||
|
||||
do i = 1, ao_num
|
||||
num_B = ao_nucl(i)
|
||||
power_B(1:3) = ao_power(i,1:3)
|
||||
B_center(1:3) = nucl_coord(num_B,1:3)
|
||||
|
||||
do l = 1, ao_prim_num(j)
|
||||
alpha = ao_expo_ordered_transp(l,j)
|
||||
|
||||
do m = 1, ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
|
||||
c = 0.d0
|
||||
do k = 1, nucl_num
|
||||
gama = j1b_pen (k)
|
||||
coef = j1b_coeff(k)
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
||||
! \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
|
||||
c1 = int_gauss_deriv( A_center, B_center, C_center &
|
||||
, power_A, power_B, alpha, beta, gama )
|
||||
|
||||
c = c + 2.d0 * gama * coef * c1
|
||||
enddo
|
||||
|
||||
j1b_gauss_nonherm(i,j) = j1b_gauss_nonherm(i,j) &
|
||||
+ ao_coef_normalized_ordered_transp(l,j) &
|
||||
* ao_coef_normalized_ordered_transp(m,i) * c
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -22,9 +22,6 @@ BEGIN_PROVIDER [ logical, ao_tc_sym_two_e_pot_in_map ]
|
||||
integer :: kk, m, j1, i1, lmax
|
||||
character*(64) :: fmt
|
||||
|
||||
!double precision :: j1b_gauss_coul_debug
|
||||
!integral = j1b_gauss_coul_debug(1,1,1,1)
|
||||
|
||||
integral = ao_tc_sym_two_e_pot(1,1,1,1)
|
||||
|
||||
double precision :: map_mb
|
||||
@ -1,6 +1,6 @@
|
||||
! ---
|
||||
|
||||
double precision function j1b_gauss_2e_j1(i, j, k, l)
|
||||
double precision function env_gauss_2e_j1(i, j, k, l)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
@ -36,10 +36,10 @@ double precision function j1b_gauss_2e_j1(i, j, k, l)
|
||||
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
|
||||
double precision :: ff, gg, cx, cy, cz
|
||||
|
||||
double precision :: j1b_gauss_2e_j1_schwartz
|
||||
double precision :: env_gauss_2e_j1_schwartz
|
||||
|
||||
if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
|
||||
j1b_gauss_2e_j1 = j1b_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
env_gauss_2e_j1 = env_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
return
|
||||
endif
|
||||
|
||||
@ -59,7 +59,7 @@ double precision function j1b_gauss_2e_j1(i, j, k, l)
|
||||
L_center(p) = nucl_coord(num_l,p)
|
||||
enddo
|
||||
|
||||
j1b_gauss_2e_j1 = 0.d0
|
||||
env_gauss_2e_j1 = 0.d0
|
||||
|
||||
do p = 1, ao_prim_num(i)
|
||||
coef1 = ao_coef_normalized_ordered_transp(p, i)
|
||||
@ -89,18 +89,18 @@ double precision function j1b_gauss_2e_j1(i, j, k, l)
|
||||
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
|
||||
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
|
||||
|
||||
j1b_gauss_2e_j1 = j1b_gauss_2e_j1 + coef4 * ( cx + cy + cz )
|
||||
env_gauss_2e_j1 = env_gauss_2e_j1 + coef4 * ( cx + cy + cz )
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
return
|
||||
end function j1b_gauss_2e_j1
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
double precision function env_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
@ -137,8 +137,6 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
double precision :: schwartz_ij, thr
|
||||
double precision, allocatable :: schwartz_kl(:,:)
|
||||
|
||||
PROVIDE j1b_pen
|
||||
|
||||
dim1 = n_pt_max_integrals
|
||||
thr = ao_integrals_threshold * ao_integrals_threshold
|
||||
|
||||
@ -186,8 +184,7 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
schwartz_kl(0,0) = max( schwartz_kl(0,r) , schwartz_kl(0,0) )
|
||||
enddo
|
||||
|
||||
|
||||
j1b_gauss_2e_j1_schwartz = 0.d0
|
||||
env_gauss_2e_j1_schwartz = 0.d0
|
||||
|
||||
do p = 1, ao_prim_num(i)
|
||||
expo1 = ao_expo_ordered_transp(p, i)
|
||||
@ -226,7 +223,7 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
|
||||
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
|
||||
|
||||
j1b_gauss_2e_j1_schwartz = j1b_gauss_2e_j1_schwartz + coef4 * ( cx + cy + cz )
|
||||
env_gauss_2e_j1_schwartz = env_gauss_2e_j1_schwartz + coef4 * ( cx + cy + cz )
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
@ -235,7 +232,7 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
|
||||
deallocate( schwartz_kl )
|
||||
|
||||
return
|
||||
end function j1b_gauss_2e_j1_schwartz
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -263,14 +260,12 @@ subroutine get_cxcycz_j1( dim1, cx, cy, cz &
|
||||
double precision :: general_primitive_integral_erf_shifted
|
||||
double precision :: general_primitive_integral_coul_shifted
|
||||
|
||||
PROVIDE j1b_pen
|
||||
|
||||
cx = 0.d0
|
||||
cy = 0.d0
|
||||
cz = 0.d0
|
||||
do ii = 1, nucl_num
|
||||
|
||||
expoii = j1b_pen(ii)
|
||||
expoii = env_expo(ii)
|
||||
Centerii(1:3) = nucl_coord(ii, 1:3)
|
||||
|
||||
call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)
|
||||
@ -1,6 +1,6 @@
|
||||
! ---
|
||||
|
||||
double precision function j1b_gauss_2e_j2(i, j, k, l)
|
||||
double precision function env_gauss_2e_j2(i, j, k, l)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
@ -36,12 +36,12 @@ double precision function j1b_gauss_2e_j2(i, j, k, l)
|
||||
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
|
||||
double precision :: ff, gg, cx, cy, cz
|
||||
|
||||
double precision :: j1b_gauss_2e_j2_schwartz
|
||||
double precision :: env_gauss_2e_j2_schwartz
|
||||
|
||||
dim1 = n_pt_max_integrals
|
||||
|
||||
if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
|
||||
j1b_gauss_2e_j2 = j1b_gauss_2e_j2_schwartz(i, j, k, l)
|
||||
env_gauss_2e_j2 = env_gauss_2e_j2_schwartz(i, j, k, l)
|
||||
return
|
||||
endif
|
||||
|
||||
@ -61,7 +61,7 @@ double precision function j1b_gauss_2e_j2(i, j, k, l)
|
||||
L_center(p) = nucl_coord(num_l,p)
|
||||
enddo
|
||||
|
||||
j1b_gauss_2e_j2 = 0.d0
|
||||
env_gauss_2e_j2 = 0.d0
|
||||
|
||||
do p = 1, ao_prim_num(i)
|
||||
coef1 = ao_coef_normalized_ordered_transp(p, i)
|
||||
@ -91,18 +91,18 @@ double precision function j1b_gauss_2e_j2(i, j, k, l)
|
||||
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
|
||||
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
|
||||
|
||||
j1b_gauss_2e_j2 = j1b_gauss_2e_j2 + coef4 * ( cx + cy + cz )
|
||||
env_gauss_2e_j2 = env_gauss_2e_j2 + coef4 * ( cx + cy + cz )
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
return
|
||||
end function j1b_gauss_2e_j2
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
|
||||
double precision function env_gauss_2e_j2_schwartz(i, j, k, l)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
@ -187,7 +187,7 @@ double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
|
||||
enddo
|
||||
|
||||
|
||||
j1b_gauss_2e_j2_schwartz = 0.d0
|
||||
env_gauss_2e_j2_schwartz = 0.d0
|
||||
|
||||
do p = 1, ao_prim_num(i)
|
||||
expo1 = ao_expo_ordered_transp(p, i)
|
||||
@ -226,7 +226,7 @@ double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
|
||||
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
|
||||
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
|
||||
|
||||
j1b_gauss_2e_j2_schwartz = j1b_gauss_2e_j2_schwartz + coef4 * ( cx + cy + cz )
|
||||
env_gauss_2e_j2_schwartz = env_gauss_2e_j2_schwartz + coef4 * ( cx + cy + cz )
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
@ -235,7 +235,7 @@ double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
|
||||
deallocate( schwartz_kl )
|
||||
|
||||
return
|
||||
end function j1b_gauss_2e_j2_schwartz
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -263,15 +263,13 @@ subroutine get_cxcycz_j2( dim1, cx, cy, cz &
|
||||
double precision :: general_primitive_integral_erf_shifted
|
||||
double precision :: general_primitive_integral_coul_shifted
|
||||
|
||||
PROVIDE j1b_pen j1b_coeff
|
||||
|
||||
cx = 0.d0
|
||||
cy = 0.d0
|
||||
cz = 0.d0
|
||||
do ii = 1, nucl_num
|
||||
|
||||
expoii = j1b_pen (ii)
|
||||
coefii = j1b_coeff(ii)
|
||||
expoii = env_expo(ii)
|
||||
coefii = env_coef(ii)
|
||||
Centerii(1:3) = nucl_coord(ii, 1:3)
|
||||
|
||||
call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)
|
||||
@ -174,7 +174,7 @@ double precision function general_primitive_integral_coul_shifted( dim
|
||||
general_primitive_integral_coul_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
|
||||
|
||||
return
|
||||
end function general_primitive_integral_coul_shifted
|
||||
end
|
||||
!______________________________________________________________________________________________________________________
|
||||
!______________________________________________________________________________________________________________________
|
||||
|
||||
@ -354,7 +354,7 @@ double precision function general_primitive_integral_erf_shifted( dim
|
||||
general_primitive_integral_erf_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
|
||||
|
||||
return
|
||||
end function general_primitive_integral_erf_shifted
|
||||
end
|
||||
!______________________________________________________________________________________________________________________
|
||||
!______________________________________________________________________________________________________________________
|
||||
|
||||
@ -362,3 +362,48 @@ end function general_primitive_integral_erf_shifted
|
||||
|
||||
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
subroutine inv_r_times_poly(r, dist_r, dist_vec, poly)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! returns
|
||||
!
|
||||
! poly(1) = x / sqrt(x^2+y^2+z^2), poly(2) = y / sqrt(x^2+y^2+z^2), poly(3) = z / sqrt(x^2+y^2+z^2)
|
||||
!
|
||||
! with the arguments
|
||||
!
|
||||
! r(1) = x, r(2) = y, r(3) = z, dist_r = sqrt(x^2+y^2+z^2)
|
||||
!
|
||||
! dist_vec(1) = sqrt(y^2+z^2), dist_vec(2) = sqrt(x^2+z^2), dist_vec(3) = sqrt(x^2+y^2)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
double precision, intent(in) :: r(3), dist_r, dist_vec(3)
|
||||
double precision, intent(out) :: poly(3)
|
||||
integer :: i
|
||||
double precision :: inv_dist
|
||||
|
||||
if (dist_r .gt. 1.d-8)then
|
||||
inv_dist = 1.d0/dist_r
|
||||
do i = 1, 3
|
||||
poly(i) = r(i) * inv_dist
|
||||
enddo
|
||||
else
|
||||
do i = 1, 3
|
||||
if(dabs(r(i)).lt.dist_vec(i)) then
|
||||
inv_dist = 1.d0/dist_r
|
||||
poly(i) = r(i) * inv_dist
|
||||
else
|
||||
poly(i) = 1.d0
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -10,8 +10,8 @@ function run() {
|
||||
qp set perturbation do_pt2 False
|
||||
qp set determinants n_det_max 8000
|
||||
qp set determinants n_states 1
|
||||
qp set davidson threshold_davidson 1.e-10
|
||||
qp set davidson n_states_diag 8
|
||||
qp set davidson_keywords threshold_davidson 1.e-10
|
||||
qp set davidson_keywords n_states_diag 8
|
||||
qp run fci
|
||||
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
eq $energy1 $1 $thresh
|
||||
@ -12,7 +12,7 @@ This basis set correction relies mainy on :
|
||||
When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK.
|
||||
See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results.
|
||||
Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.
|
||||
b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
|
||||
b) "mu_of_r_potential = cas_full" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder).
|
||||
If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation.
|
||||
|
||||
+) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor. Chem. Acc.114, 305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.
|
||||
@ -39,7 +39,7 @@
|
||||
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
|
||||
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
|
||||
|
||||
if(mu_of_r_potential == "cas_ful")then
|
||||
if(mu_of_r_potential == "cas_full")then
|
||||
! You take the on-top of the CAS wave function which is computed with mu(r)
|
||||
on_top = on_top_cas_mu_r(ipoint,istate)
|
||||
else
|
||||
@ -101,7 +101,7 @@
|
||||
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
|
||||
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
|
||||
|
||||
if(mu_of_r_potential == "cas_ful")then
|
||||
if(mu_of_r_potential == "cas_full")then
|
||||
! You take the on-top of the CAS wave function which is computed with mu(r)
|
||||
on_top = on_top_cas_mu_r(ipoint,istate)
|
||||
else
|
||||
@ -163,7 +163,7 @@
|
||||
grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
|
||||
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
|
||||
|
||||
if(mu_of_r_potential == "cas_ful")then
|
||||
if(mu_of_r_potential == "cas_full")then
|
||||
! You take the on-top of the CAS wave function which is computed with mu(r)
|
||||
on_top = on_top_cas_mu_r(ipoint,istate)
|
||||
else
|
||||
@ -4,7 +4,7 @@ subroutine print_basis_correction
|
||||
provide mu_average_prov
|
||||
if(mu_of_r_potential.EQ."hf")then
|
||||
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
|
||||
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
|
||||
else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
|
||||
provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
|
||||
provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
|
||||
endif
|
||||
@ -38,7 +38,7 @@ subroutine print_basis_correction
|
||||
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
|
||||
enddo
|
||||
|
||||
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
|
||||
else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
|
||||
print*, ''
|
||||
print*,'Using a CAS-like two-body density to define mu(r)'
|
||||
print*,'This assumes that the CAS is a qualitative representation of the wave function '
|
||||
@ -1,4 +1,39 @@
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, ao_two_e_coul, (ao_num, ao_num, ao_num, ao_num) ]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! ao_two_e_coul(k,i,l,j) = ( k i | 1/r12 | l j ) = < l k | 1/r12 | j i >
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i, j, k, l
|
||||
double precision, external :: get_ao_two_e_integral
|
||||
|
||||
PROVIDE ao_integrals_map
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(ao_num, ao_two_e_coul, ao_integrals_map) &
|
||||
!$OMP PRIVATE(i, j, k, l)
|
||||
!$OMP DO
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
! < 1:k, 2:l | 1:i, 2:j >
|
||||
ao_two_e_coul(k,i,l,j) = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
double precision function bi_ortho_mo_coul_ints(l, k, j, i)
|
||||
@ -25,7 +60,7 @@ double precision function bi_ortho_mo_coul_ints(l, k, j, i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function bi_ortho_mo_coul_ints
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -8,23 +8,6 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
|
||||
|
||||
ao_one_e_integrals_tc_tot = ao_one_e_integrals
|
||||
|
||||
!provide j1b_type
|
||||
|
||||
!if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
|
||||
!
|
||||
! print *, ' do things properly !'
|
||||
! stop
|
||||
|
||||
! !do i = 1, ao_num
|
||||
! ! do j = 1, ao_num
|
||||
! ! ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) &
|
||||
! ! + j1b_gauss_hermII (j,i) &
|
||||
! ! + j1b_gauss_nonherm(j,i) )
|
||||
! ! enddo
|
||||
! !enddo
|
||||
|
||||
!endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
@ -1,91 +1,4 @@
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, ao_two_e_vartc_tot, (ao_num, ao_num, ao_num, ao_num) ]
|
||||
|
||||
integer :: i, j, k, l
|
||||
|
||||
provide j1b_type
|
||||
provide mo_r_coef mo_l_coef
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
ao_two_e_vartc_tot(k,i,l,j) = ao_vartc_int_chemist(k,i,l,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_num) ]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! ao_two_e_tc_tot(k,i,l,j) = (ki|V^TC(r_12)|lj) = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator
|
||||
!
|
||||
! including both hermitian and non hermitian parts. THIS IS IN CHEMIST NOTATION.
|
||||
!
|
||||
! WARNING :: non hermitian ! acts on "the right functions" (i,j)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i, j, k, l
|
||||
double precision :: integral_sym, integral_nsym
|
||||
double precision, external :: get_ao_tc_sym_two_e_pot
|
||||
|
||||
provide j1b_type
|
||||
|
||||
if(j1b_type .eq. 0) then
|
||||
|
||||
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
|
||||
do k = 1, ao_num
|
||||
|
||||
integral_sym = get_ao_tc_sym_two_e_pot(i, j, k, l, ao_tc_sym_two_e_pot_map)
|
||||
! ao_non_hermit_term_chemist(k,i,l,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the AO basis
|
||||
integral_nsym = ao_non_hermit_term_chemist(k,i,l,j)
|
||||
|
||||
!print *, ' sym integ = ', integral_sym
|
||||
!print *, ' non-sym integ = ', integral_nsym
|
||||
|
||||
ao_two_e_tc_tot(k,i,l,j) = integral_sym + integral_nsym
|
||||
!write(111,*) ao_two_e_tc_tot(k,i,l,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
PROVIDE ao_tc_int_chemist
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
ao_two_e_tc_tot(k,i,l,j) = ao_tc_int_chemist(k,i,l,j)
|
||||
!write(222,*) ao_two_e_tc_tot(k,i,l,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
FREE ao_tc_int_chemist
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
double precision function bi_ortho_mo_ints(l, k, j, i)
|
||||
@ -118,8 +31,6 @@ end function bi_ortho_mo_ints
|
||||
|
||||
! ---
|
||||
|
||||
! TODO :: transform into DEGEMM
|
||||
|
||||
BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
@ -267,7 +178,6 @@ END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
|
||||
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num)]
|
||||
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num)]
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user