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Merge pull request #66 from scemama/master

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Updated Pseudopotential and IRPF90/Ninja build
This commit is contained in:
Anthony Scemama 2015-06-02 17:34:38 +02:00
commit 379d552f53
28 changed files with 233 additions and 56 deletions
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2
scripts/get_basis.sh
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@ -51,5 +51,7 @@ then
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
else else
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
# echo $PWD/BASIS
fi fi

0
scripts/fetch_from_web.py → scripts/install/fetch_from_web.py
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2
scripts/install/install_curl.sh
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@ -22,7 +22,7 @@ then
fi fi
rm -f -- ${QPACKAGE_ROOT}/bin/curl rm -f -- ${QPACKAGE_ROOT}/bin/curl
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${CURL_URL} CURL.tar.bz2 ${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${CURL_URL} CURL.tar.bz2
tar -jxf CURL.tar.bz2 && rm CURL.tar.bz2 ||exit 1 tar -jxf CURL.tar.bz2 && rm CURL.tar.bz2 ||exit 1
cd ${CURL} || exit 1 cd ${CURL} || exit 1
mv curl.ermine ${QPACKAGE_ROOT}/bin/curl mv curl.ermine ${QPACKAGE_ROOT}/bin/curl

2
scripts/install/install_docopt.sh
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@ -16,6 +16,6 @@ fi
cd ${QPACKAGE_ROOT} cd ${QPACKAGE_ROOT}
rm -f -- scripts/${DOCOPT}{,c} rm -f -- scripts/${DOCOPT}{,c}
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${DOCOPT_URL} ${DOCOPT} ${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${DOCOPT_URL} ${DOCOPT}
mv ${DOCOPT} scripts/${DOCOPT} mv ${DOCOPT} scripts/${DOCOPT}

2
scripts/install/install_emsl.sh
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@ -15,7 +15,7 @@ fi
cd ${QPACKAGE_ROOT} cd ${QPACKAGE_ROOT}
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz ${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1 tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
rm -rf EMSL_Basis rm -rf EMSL_Basis
mv ${BASE}-master EMSL_Basis mv ${BASE}-master EMSL_Basis

2
scripts/install/install_ezfio.sh
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@ -16,7 +16,7 @@ fi
cd ${QPACKAGE_ROOT} cd ${QPACKAGE_ROOT}
rm -rf -- EZFIO rm -rf -- EZFIO
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz ${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1 tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
mv EZFIO-master EZFIO mv EZFIO-master EZFIO

2
scripts/install/install_irpf90.sh
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@ -17,7 +17,7 @@ fi
cd ${QPACKAGE_ROOT} cd ${QPACKAGE_ROOT}
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz ${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1 tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
mv ${BASE}-master irpf90 mv ${BASE}-master irpf90
make -C irpf90 | tee install_irpf90.log make -C irpf90 | tee install_irpf90.log

2
scripts/install/install_m4.sh
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@ -20,7 +20,7 @@ rm -f l${QPACKAGE_ROOT}/bin/m4
if [[ -z ${M4} ]] if [[ -z ${M4} ]]
then then
rm -f -- bin/m4 rm -f -- bin/m4
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${M4_URL} M4.tar.gz ${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${M4_URL} M4.tar.gz
tar -zxf M4.tar.gz && rm M4.tar.gz ||exit 1 tar -zxf M4.tar.gz && rm M4.tar.gz ||exit 1
cd m4* || exit 1 cd m4* || exit 1
./configure && make || exit 1 ./configure && make || exit 1

21
scripts/install/install_ninja.sh Executable file
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@ -0,0 +1,21 @@
#!/bin/bash
#
# Installs the ninja build system
# Thu May 28 13:21:16 CEST 2015
BASE="ninja"
URL="https://github.com/martine/ninja/archive/master.tar.gz"
if [[ -z ${QPACKAGE_ROOT} ]]
then
echo "The QPACKAGE_ROOT environment variable is not set."
echo "Please reload the quantum_package.rc file."
exit -1
fi
cd ${QPACKAGE_ROOT}
${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
rm -rf ${BASE}
mv ${BASE}-master ${BASE}
cd ${BASE}
./configure.py --bootstrap

2
scripts/install/install_ocaml.sh
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@ -45,7 +45,7 @@ then
done done
fi fi
fi fi
${QPACKAGE_ROOT}/scripts/fetch_from_web.py \ ${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py \
"https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh" opam_installer.sh "https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh" opam_installer.sh
chmod +x opam_installer.sh chmod +x opam_installer.sh
echo N | ./opam_installer.sh ${QPACKAGE_ROOT}/bin echo N | ./opam_installer.sh ${QPACKAGE_ROOT}/bin

4
scripts/module/create_Makefile_depend.sh
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@ -23,12 +23,12 @@ DEPS="$NEEDED_MODULES"
for M in ${DEPS} for M in ${DEPS}
do do
# X is the list of external source files # X is the list of external source files
X=$(grep 'SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) X=$(grep '^SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
for f in ${X} for f in ${X}
do do
SRC+=" ${M}/${f}" SRC+=" ${M}/${f}"
done done
X=$(grep 'OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2) X=$(grep '^OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
for f in ${X} for f in ${X}
do do
OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}" OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}"

2
src/AOs/dimensions_integrals.irp.f
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@ -3,7 +3,7 @@
implicit none implicit none
integer :: n_pt_sup integer :: n_pt_sup
integer :: prim_power_l_max integer :: prim_power_l_max
include 'constants.F' include 'include/constants.F'
prim_power_l_max = maxval(ao_power) prim_power_l_max = maxval(ao_power)
n_pt_max_integrals = 24 * prim_power_l_max + 4 n_pt_max_integrals = 24 * prim_power_l_max + 4
n_pt_max_i_x = 8 * prim_power_l_max n_pt_max_i_x = 8 * prim_power_l_max

3
src/Determinants/Makefile
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@ -1,6 +1,7 @@
# Define here all new external source files and objects.Don't forget to prefix the # Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/ # object files with IRPF90_temp/
SRC=H_apply_template.f #SRC=H_apply_template.f
SRC=
OBJ= OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common include $(QPACKAGE_ROOT)/src/Makefile.common

16
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -519,7 +519,7 @@ double precision function general_primitive_integral(dim, &
! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives ! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
END_DOC END_DOC
integer,intent(in) :: dim integer,intent(in) :: dim
include 'constants.F' include 'include/constants.F'
double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
integer, intent(in) :: iorder_p(3) integer, intent(in) :: iorder_p(3)
@ -665,7 +665,7 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,
integer :: n_pt_sup integer :: n_pt_sup
double precision :: p,q,denom,coeff double precision :: p,q,denom,coeff
double precision :: I_f double precision :: I_f
include 'constants.F' include 'include/constants.F'
if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then
ERI = 0.d0 ERI = 0.d0
return return
@ -859,7 +859,7 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i
integer, intent(in) :: a_x,d_x integer, intent(in) :: a_x,d_x
double precision, intent(in) :: P_center, Q_center double precision, intent(in) :: P_center, Q_center
double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2 double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2
include 'constants.F' include 'include/constants.F'
double precision,intent(out) :: d(0:max_dim) double precision,intent(out) :: d(0:max_dim)
double precision :: accu double precision :: accu
accu = 0.d0 accu = 0.d0
@ -916,7 +916,7 @@ subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: a,c integer, intent(in) :: a,c
@ -950,7 +950,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: a,c integer, intent(in) :: a,c
@ -1036,7 +1036,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: c integer, intent(in) :: c
@ -1090,7 +1090,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: n_pt_in integer , intent(in) :: n_pt_in
include 'constants.F' include 'include/constants.F'
double precision,intent(inout) :: d(0:max_dim) double precision,intent(inout) :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: c integer, intent(in) :: c
@ -1152,7 +1152,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
! recursive function involved in the bielectronic integral ! recursive function involved in the bielectronic integral
END_DOC END_DOC
integer , intent(in) :: dim integer , intent(in) :: dim
include 'constants.F' include 'include/constants.F'
double precision :: d(0:max_dim) double precision :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in) :: c integer, intent(in) :: c

14
src/Integrals_Monoelec/pot_ao_ints.irp.f
View File

@ -148,7 +148,7 @@ double precision :: P_center(3)
double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
double precision :: V_e_n,const_factor,dist_integral,tmp double precision :: V_e_n,const_factor,dist_integral,tmp
include 'constants.F' include 'include/constants.F'
if ( (A_center(1)/=B_center(1)).or. & if ( (A_center(1)/=B_center(1)).or. &
(A_center(2)/=B_center(2)).or. & (A_center(2)/=B_center(2)).or. &
(A_center(3)/=B_center(3)).or. & (A_center(3)/=B_center(3)).or. &
@ -351,7 +351,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in):: a,c integer, intent(in):: a,c
double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2) double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2)
include 'constants.F' include 'include/constants.F'
double precision :: X(0:max_dim) double precision :: X(0:max_dim)
double precision :: Y(0:max_dim) double precision :: Y(0:max_dim)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
@ -417,7 +417,7 @@ end
recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim) recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
implicit none implicit none
integer , intent(in) :: dim integer , intent(in) :: dim
include 'constants.F' include 'include/constants.F'
double precision :: d(0:max_dim) double precision :: d(0:max_dim)
integer,intent(inout) :: nd integer,intent(inout) :: nd
integer, intent(in):: c integer, intent(in):: c
@ -492,7 +492,7 @@ implicit none
double precision :: alpha double precision :: alpha
integer :: n integer :: n
double precision :: dble_fact double precision :: dble_fact
include 'constants.F' include 'include/constants.F'
!if(iand(n,1).eq.1)then !if(iand(n,1).eq.1)then
! int_gaus_pol= 0.d0 ! int_gaus_pol= 0.d0
@ -521,7 +521,7 @@ double precision function V_r(n,alpha)
implicit none implicit none
double precision :: alpha, fact double precision :: alpha, fact
integer :: n integer :: n
include 'constants.F' include 'include/constants.F'
if(iand(n,1).eq.1)then if(iand(n,1).eq.1)then
V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1)) V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1))
else else
@ -549,7 +549,7 @@ implicit none
!! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ] !! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ]
integer :: n,m,i integer :: n,m,i
double precision :: Wallis, prod double precision :: Wallis, prod
include 'constants.F' include 'include/constants.F'
V_theta = 0.d0 V_theta = 0.d0
prod = 1.d0 prod = 1.d0
do i = 0,ishft(n,-1)-1 do i = 0,ishft(n,-1)-1
@ -565,7 +565,7 @@ double precision function Wallis(n)
implicit none implicit none
double precision :: fact double precision :: fact
integer :: n,p integer :: n,p
include 'constants.F' include 'include/constants.F'
if(iand(n,1).eq.0)then if(iand(n,1).eq.0)then
Wallis = fact(ishft(n,-1)) Wallis = fact(ishft(n,-1))
Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis) Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis)

45
src/MRCC/README.rst
View File

@ -20,6 +20,51 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L51>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L355>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_ `mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
Undocumented Undocumented

2
src/Makefile.common
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@ -1,5 +1,5 @@
.PHONY: default silent .PHONY: default silent
export
ifneq ($(IN_MAKE),1) ifneq ($(IN_MAKE),1)
default: default:

1
src/Makefile.config.example
View File

@ -13,6 +13,7 @@ FCFLAGS+= -ip
FCFLAGS+= -opt-prefetch FCFLAGS+= -opt-prefetch
FCFLAGS+= -ftz FCFLAGS+= -ftz
MKL=-mkl=parallel MKL=-mkl=parallel
NINJA=ninja
ifeq ($(PROFILE),1) ifeq ($(PROFILE),1)
FC += -p -g FC += -p -g

3
src/Perturbation/Makefile
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@ -1,6 +1,7 @@
# Define here all new external source files and objects.Don't forget to prefix the # Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/ # object files with IRPF90_temp/
SRC=perturbation_template.f SRC=
#SRC=perturbation_template.f
OBJ= OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common include $(QPACKAGE_ROOT)/src/Makefile.common

14
src/Pseudo/EZFIO.cfg
View File

@ -59,19 +59,25 @@ default: False
type: integer type: integer
doc: Nb of points of the QMC grid doc: Nb of points of the QMC grid
interface: input interface: input
default: 100 default: 1000
[pseudo_grid_rmax] [pseudo_grid_rmax]
type: double precision type: double precision
doc: R_maxof the QMC grid doc: R_maxof the QMC grid
interface: input interface: input
default: 4.0 default: 10.0
[pseudo_grid] [ao_pseudo_grid]
type: double precision type: double precision
doc: QMC grid doc: QMC grid
interface: output interface: output
size: (pseudo.pseudo_grid_size,ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num) size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
[mo_pseudo_grid]
type: double precision
doc: QMC grid
interface: output
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
[pseudo_matrix] [pseudo_matrix]
type: double precision type: double precision

33
src/QmcChem/README.rst
View File

@ -8,6 +8,39 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L225>`_
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
.br
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
`aux_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L1>`_
Pseudo-potential
`aux_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L15>`_
Local pseudo-potential
`aux_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L121>`_
Local pseudo-potential
`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L276>`_
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
.br
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
Undocumented
`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_
Pseudo-potential expressed in the basis of ao products
`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L1>`_
Write the pseudo_potential into the EZFIO file
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/save_for_qmcchem.irp.f#L1>`_
Undocumented
Needed Modules Needed Modules

88
src/QmcChem/pot_ao_pseudo_ints.irp.f
View File

@ -220,9 +220,9 @@ END_PROVIDER
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump) deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num) ] BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C ! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
@ -249,19 +249,19 @@ BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo
r(j) = r(j-1) + dr r(j) = r(j-1) + dr
enddo enddo
pseudo_grid = 0.d0 ao_pseudo_grid = 0.d0
do k=1,nucl_num do j=1,pseudo_grid_size
c(1:3) = nucl_coord(k,1:3) do k=1,nucl_num
do l=0,pseudo_lmax c(1:3) = nucl_coord(k,1:3)
do i=1,ao_num do l=0,pseudo_lmax
a(1:3) = nucl_coord(ao_nucl(i),1:3) do i=1,ao_num
n_a(1:3) = ao_power(i,1:3) a(1:3) = nucl_coord(ao_nucl(i),1:3)
do j=1,pseudo_grid_size n_a(1:3) = ao_power(i,1:3)
do p=1,ao_prim_num(i) do p=1,ao_prim_num(i)
g_a = ao_expo_ordered_transp(p,i) g_a = ao_expo_ordered_transp(p,i)
do m=-l,l do m=-l,l
y = ylm_orb(l,m,c,a,n_a,g_a,r(j)) y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
pseudo_grid(j,i,m,l,k) = pseudo_grid(j,i,m,l,k) + & ao_pseudo_grid(i,m,l,k,j) = ao_pseudo_grid(i,m,l,k,j) + &
ao_coef_normalized_ordered_transp(p,i)*y ao_coef_normalized_ordered_transp(p,i)*y
enddo enddo
enddo enddo
@ -273,3 +273,69 @@ BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
implicit none
BEGIN_DOC
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
!
! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
END_DOC
! l,m : Y(l,m) parameters
! c(3) : pseudopotential center
! a(3) : Atomic Orbital center
! n_a(3) : Powers of x,y,z in the Atomic Orbital
! g_a : Atomic Orbital exponent
! r : Distance between the Atomic Orbital center and the considered point
double precision, external :: ylm_orb
integer :: n_a(3)
double precision :: a(3), c(3), g_a
integer :: i,j,k,l,m,n,p
double precision :: r(pseudo_grid_size), dr, Ulc
double precision :: y
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
r(1) = 0.d0
do j=2,pseudo_grid_size
r(j) = r(j-1) + dr
enddo
mo_pseudo_grid = 0.d0
do n=1,pseudo_grid_size
do k=1,nucl_num
do l=0,pseudo_lmax
do m=-l,l
do j=1,mo_tot_num
do i=1,ao_num
mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
double precision function test_pseudo_grid_ao(i,j)
implicit none
integer, intent(in) :: i,j
integer :: k,l,m,n
double precision :: r, dr,u
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
test_pseudo_grid_ao = 0.d0
r = 0.d0
do k=1,pseudo_grid_size
do n=1,nucl_num
do l = 0,pseudo_lmax
u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
do m=-l,l
test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
enddo
enddo
enddo
r = r+dr
enddo
end

3
src/QmcChem/pseudo.irp.f
View File

@ -4,7 +4,8 @@ subroutine write_pseudopotential
! Write the pseudo_potential into the EZFIO file ! Write the pseudo_potential into the EZFIO file
END_DOC END_DOC
! call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix) ! call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
call ezfio_set_pseudo_pseudo_grid(pseudo_grid) ! call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
end end

6
src/QmcChem/save_for_qmcchem.irp.f
View File

@ -1,8 +1,8 @@
program save_for_qmc program save_for_qmc
read_wf = .True. read_wf = .True.
TOUCH read_wf TOUCH read_wf
! call save_dets_qmcchem
call write_spindeterminants call write_spindeterminants
! call write_pseudopotential if (do_pseudo) then
! call save_aux_basis call write_pseudopotential
endif
end end

6
src/Utils/integration.irp.f
View File

@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2) ! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
END_DOC END_DOC
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta ! exponents double precision, intent(in) :: alpha, beta ! exponents
@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
END_DOC END_DOC
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta ! exponents double precision, intent(in) :: alpha, beta ! exponents
@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
END_DOC END_DOC
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta, gama ! exponents double precision, intent(in) :: alpha, beta, gama ! exponents

2
src/Utils/need.irp.f
View File

@ -46,7 +46,7 @@
double precision function rinteg(n,u) double precision function rinteg(n,u)
implicit double precision(a-h,o-z) implicit double precision(a-h,o-z)
include 'constants.F' include '../include/constants.F'
! pi=dacos(-1.d0) ! pi=dacos(-1.d0)
ichange=1 ichange=1
factor=1.d0 factor=1.d0

2
src/Utils/one_e_integration.irp.f
View File

@ -34,7 +34,7 @@ end
subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap) subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
implicit none implicit none
include 'constants.F' include 'include/constants.F'
integer, intent(in) :: dim integer, intent(in) :: dim
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta, gama ! exponents double precision, intent(in) :: alpha, beta, gama ! exponents

4
tests/unit_test/unit_test.py
View File

@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
# O p t # # O p t #
# ~#~#~ # # ~#~#~ #
precision = 2.e-7 precision = 5.e-7
# A test get a geo file and a basis file. # A test get a geo file and a basis file.
# A global dict containt the result for this test # A global dict containt the result for this test
@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None) ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174) ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
ref_energy["vdz"]["HBO"] = Energy(None, -19.11982530413317) ref_energy["vdz"]["HBO"] = Energy(None, -19.119821904)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ v a r i a b l e # # G l o b a l _ v a r i a b l e #