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Add Pseudo_integrals folder

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This commit is contained in:
Thomas Applencourt 2015-05-02 12:39:09 +02:00
parent 1806b97cb8
commit a531fa6b29
17 changed files with 269 additions and 443 deletions
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7
scripts/get_basis.sh
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@ -43,8 +43,5 @@ then
exit 1
fi
#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"

12
scripts/pseudo/create_ez.sh
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@ -1,12 +0,0 @@
#!/bin/bash
# $1 name
# $2 mult
echo "name" $1
echo "basis" $2
echo "mul" $3
echo "\`get_basis.sh\` need to be changed"
rm -R $1.ezfio
qp_create_ezfio_from_xyz $1.xyz -b $2 -m $3
~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py $1.ezfio

4
src/MonoInts/Makefile
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@ -1,6 +1,6 @@
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=int.f90
OBJ=IRPF90_temp/int.o
SRC=
OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common

2
src/MonoInts/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
MOs
MOs Pseudo_integrals

62
src/MonoInts/README.rst
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@ -5,6 +5,7 @@ Needed Modules
.. NEEDED_MODULES file.
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Pseudo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals>`_
Documentation
=============
@ -57,80 +58,44 @@ Documentation
array of the mono electronic hamiltonian on the MOs basis
: sum of the kinetic and nuclear electronic potential
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L252>`_
Undocumented
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L257>`_
Undocumented
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L243>`_
Undocumented
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L105>`_
Undocumented
`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L271>`_
Undocumented
`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L133>`_
Undocumented
`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L211>`_
Undocumented
`gser <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L167>`_
Undocumented
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L47>`_
Undocumented
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L31>`_
Undocumented
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L2>`_
Undocumented
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
Undocumented
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L243>`_
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L76>`_
ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
where Rk is the geometry of the kth atom
`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L72>`_
interaction nuclear electron
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L389>`_
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L222>`_
Undocumented
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L350>`_
Undocumented
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L588>`_
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L421>`_
Undocumented
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L659>`_
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L492>`_
Undocumented
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L310>`_
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L143>`_
Undocumented
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L640>`_
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
Undocumented
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L704>`_
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L537>`_
Undocumented
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L688>`_
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L521>`_
Undocumented
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L717>`_
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L550>`_
Undocumented
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L733>`_
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L566>`_
Undocumented
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
@ -251,8 +216,5 @@ Documentation
array of the integrals of MO_i * y^2 MO_j
array of the integrals of MO_i * z^2 MO_j
`compute_integrals_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/test_michel.irp.f#L58>`_
Undocumented

177
src/MonoInts/pot_ao_ints.irp.f
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@ -10,7 +10,11 @@
integer :: i,j,k,l,n_pt_in,m
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo ! 0.d0
if (do_pseudo.eqv..TRUE.) then
ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo
else
ao_nucl_elec_integral = 0.d0
endif
! _
! /| / |_)
@ -69,177 +73,6 @@
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
BEGIN_DOC
! interaction nuclear electron
END_DOC
implicit none
double precision :: alpha, beta, gama, delta
integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3)
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision :: Vloc, Vpseudo
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
ao_nucl_elec_integral_pseudo = 0.d0
!
! | _ _ _. |
! |_ (_) (_ (_| |
!
!! Parameters of the local part of pseudo:
integer klocmax
integer, allocatable :: n_k(:,:)
double precision, allocatable :: v_k(:,:), dz_k(:,:)
call ezfio_get_pseudo_klocmax(klocmax)
allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
call ezfio_get_pseudo_v_k(v_k)
call ezfio_get_pseudo_n_k(n_k)
call ezfio_get_pseudo_dz_k(dz_k)
!! Dump array
integer, allocatable :: n_k_dump(:)
double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax))
!
! |\ | _ ._ | _ _ _. |
! | \| (_) | | | (_) (_ (_| |
!
!! Parameters of non local part of pseudo:
integer :: kmax,lmax
integer, allocatable :: n_kl(:,:,:)
double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
call ezfio_get_pseudo_lmaxpo(lmax)
call ezfio_get_pseudo_kmax(kmax)
!lmax plus one -> lmax
lmax = lmax - 1
allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
call ezfio_get_pseudo_n_kl(n_kl)
call ezfio_get_pseudo_v_kl(v_kl)
call ezfio_get_pseudo_dz_kl(dz_kl)
!! Dump array
integer, allocatable :: n_kl_dump(:,:)
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
! _
! / _. | _ |
! \_ (_| | (_ |_| |
!
write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
call wall_time(wall_1)
call cpu_time(cpu_1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
!$OMP num_A,num_B,Z,c,n_pt_in, &
!$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
!$OMP wall_0,wall_2,thread_num, output_monoints) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
!$OMP klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
!$OMP wall_1)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_transp(m,i)
double precision :: c
c = 0.d0
do k = 1, nucl_num
double precision :: Z
Z = nucl_charge(k)
C_center(1:3) = nucl_coord(k,1:3)
v_k_dump = v_k(k,1:klocmax)
n_k_dump = n_k(k,1:klocmax)
dz_k_dump = dz_k(k,1:klocmax)
c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, &
A_center,power_A,alpha,B_center,power_B,beta,C_center)
n_kl_dump = n_kl(k,1:kmax,0:lmax)
v_kl_dump = v_kl(k,1:kmax,0:lmax)
dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
enddo
enddo
enddo
call wall_time(wall_2)
if (thread_num == 0) then
if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2
write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', &
wall_2-wall_1, 's'
endif
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
! _
! | \ _ _. | | _ _ _. _|_ _
! |_/ (/_ (_| | | (_) (_ (_| |_ (/_
!
deallocate(n_k,v_k, dz_k)
deallocate(n_k_dump,v_k_dump, dz_k_dump)
deallocate(n_kl,v_kl, dz_kl)
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_per_atom, (ao_num_align,ao_num,nucl_num)]
BEGIN_DOC
! ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>

200
src/MonoInts/test_michel.irp.f
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@ -1,200 +0,0 @@
!!
!! Computation of Vps, matrix element of the
!! pseudo-potential centered at point C
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! Vps= < Phi_A | Vloc(C) + Vpp(C) | Phi_B>
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! Phi_M (M=A,B) Cartesian gaussian orbital centered at point M :
!! Phi_M = (x-M_x)**n^M_x *(y-M_y)**n^M_y *(z-M_z)**n^M_z exp(-g_M rM**2)
!! with rM**2=(x-M_x)**2 + (y-M_y)**2 + (z-M_z)**2
!!
!!** Vloc(C)= \sum_{k=1}^klocmax v_k rC**n_k exp(-dz_k rC**2)
!!
!!** Vpp(C)= \sum_{l=0}^lmax v_l(rC) \sum_{m=-l}^{m=l} |Y_lm> <Y_lm|
!!
!! v_l(rC) = \sum_{k=1}^kmax v_kl rC**n_kl exp(-dz_kl rC**2)
!!
!! Y_lm : real spherical harmonics:
!! Y_00 = sqrt(1/4pi)
!! Y_11 = sqrt(3/4pi) xchap
!! Y_10 = sqrt(3/4pi) ychap
!! Y_1-1 = sqrt(3/4pi) zchap
!! Y_22 = sqrt(15/16pi) (xchap**2-ychap**2)
!! Y_21 = sqrt(15/4pi) xchap*zchap
!! Y_20 = sqrt(15/16pi)(-xchap**2-ychap**2+ 2 zchap**2)
!! Y_2-1 = sqrt(15/4pi) ychap*zchap
!! Y_2-2 = sqrt(15/4pi) xchap*ychap
!! etc.
!! xchap=x/r ychap=y/r zchap=z/r
!!
!! Routine computing <Phi_A|Vpp(C)|Phi_B> :
!! function Vpseudo(lmax,kmax,v_kl,n_kl,dz_kl,a,n_a,g_a,b,n_b,g_b,c)
!! lmax of formula above
!! kmax of formula above
!! v_kl = array v_kl(kmax_max,0:lmax_max)
!! n_kl = array n_kl(kmax_max,0:lmax_max)
!! dz_kl = array dz_kl(kmax_max,0:lmax_max)
!! n_a(1),n_a(2),n_a(3)
!! a(1),a(2),a(3)
!! g_a
!! n_b(1),n_b(2),n_b(3)
!! b(1),b(2),b(3)
!! g_b
!! c(1),c(2),c(3)
!!
!! Routine computing <Phi_A|Vloc(C)|Phi_B> :
!! function Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c)
!! klocmax of formula above
!! v_k = array v_k(klocmax_max)
!! n_k = array n_k(klocmax_max)
!! dz_k= array dz_k(klocmax_max)
!! Routine total matrix element <Phi_A|Vloc(C)+Vlpp(C)|Phi_B> :
!! function Vps(a,n_a,g_a,b,n_b,g_b,c,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
!!
!! Routines Vps_num, Vpseudo_num, and Vloc_num = brute force numerical
!! estimations of the same integrals
program compute_integrals_pseudo
implicit none
integer n_a(3),n_b(3),npts
double precision g_a,g_b,a(3),b(3),c(3)
double precision Vpseudo,Vpseudo_num,Vloc,Vloc_num
double precision v3,v4
double precision vps,vps_num
! PSEUDOS
integer nptsgridmax,nptsgrid
double precision coefs_pseudo,ptsgrid
double precision rmax
double precision time_1,time_2,time_3,time_4,time_5
integer kga,kgb,na1,na2,na3,nb1,nb2,nb3
CALL RANDOM_SEED()
nptsgrid=50
call initpseudos(nptsgrid)
PROVIDE ezfio_filename
!
! | _ _ _. |
! |_ (_) (_ (_| |
!
integer klocmax
integer, allocatable :: n_k(:)
double precision, allocatable :: v_k(:), dz_k(:)
call ezfio_get_pseudo_klocmax(klocmax)
allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax))
call ezfio_get_pseudo_v_k(v_k)
call ezfio_get_pseudo_n_k(n_k)
call ezfio_get_pseudo_dz_k(dz_k)
print*, "klocmax", klocmax
print*, "n_k_ezfio", n_k
print*, "v_k_ezfio",v_k
print*, "dz_k_ezfio", dz_k
!
! |\ | _ ._ | _ _ _. |
! | \| (_) | | | (_) (_ (_| |
!
!! Parameters of non local part of pseudo:
integer :: kmax,lmax
integer, allocatable :: n_kl(:,:)
double precision, allocatable :: v_kl(:,:), dz_kl(:,:)
call ezfio_get_pseudo_lmaxpo(lmax)
call ezfio_get_pseudo_kmax(kmax)
lmax = lmax - 1
allocate(n_kl(kmax,0:lmax), v_kl(kmax,0:lmax), dz_kl(kmax,0:lmax))
call ezfio_get_pseudo_n_kl(n_kl)
call ezfio_get_pseudo_v_kl(v_kl)
call ezfio_get_pseudo_dz_kl(dz_kl)
print*, "lmax",lmax
print*, "kmax", kmax
print*,"n_kl_ezfio", n_kl
print*,"v_kl_ezfio", v_kl
print*,"dz_kl_ezfio", dz_kl
! _
! / _. | _ |
! \_ (_| | (_ |_| |
!
! write(*,*)'a?'
! read*,a(1),a(2),a(3)
!write(*,*)'b?'
!read*,b(1),b(2),b(3)
! b(1)=-0.1d0
! b(2)=-0.2d0
! b(3)=0.3d0
! !write(*,*)'a?'
! !read*,c(1),c(2),c(3)
! c(1)=0.1d0
! c(2)=0.2d0
! c(3)=0.3d0
a(1)= 0.d0
a(2)= 0.d0
a(3)= 0.d0
b(1)= 0.d0
b(2)= 0.d0
b(3)= 0.d0
c(1)= 0.d0
c(2)= 0.d0
c(3)= 0.d0
print*,'ntps? rmax for brute force integration'
read*,npts,rmax
do kga=0,5
g_a=10.d0**kga
do kgb=0,5
g_b=10.d0**kgb
do na1=0,1
do na2=0,1
do na3=0,1
do nb1=0,1
do nb2=0,1
do nb3=0,1
n_a(1)=na1
n_a(2)=na2
n_a(3)=na3
n_b(1)=nb1
n_b(2)=nb2
n_b(3)=nb3
v3=Vps(a,n_a,g_a,b,n_b,g_b,c,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
v4=Vps_num(npts,rmax,a,n_a,g_a,b,n_b,g_b,c,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
print*,'Vps= ',v3,' Vps_num=',v4,' diff=',v4-v3
write(33,'(3f10.6)')v3,v4,v4-v3
enddo
enddo
enddo
enddo
enddo
enddo
enddo
enddo
end

2
src/NEEDED_MODULES
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@ -1 +1 @@
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Determinants Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Determinants Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC Pseudo_integrals

0
src/Pseudo_integrals/ASSUMPTIONS.rst Normal file
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6
src/Pseudo_integrals/Makefile Normal file
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@ -0,0 +1,6 @@
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=int.f90
OBJ=IRPF90_temp/int.o
include $(QPACKAGE_ROOT)/src/Makefile.common

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src/Pseudo_integrals/NEEDED_CHILDREN_MODULES Normal file
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AOs Electrons

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src/Pseudo_integrals/README.rst Normal file
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=======================
Pseudo_integrals Module
=======================
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L12>`_
interaction nuclear electron
`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
Using pseudo potential integral of not
If true, check all the {alpha,beta} electron and Z
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_

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BEGIN_PROVIDER [logical, do_pseudo]
BEGIN_DOC
! Using pseudo potential integral of not
! If true, check all the {alpha,beta} electron and Z
END_DOC
call ezfio_get_pseudo_do_pseudo(do_pseudo)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
BEGIN_DOC
! interaction nuclear electron
END_DOC
implicit none
double precision :: alpha, beta, gama, delta
integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3)
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision :: Vloc, Vpseudo
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
ao_nucl_elec_integral_pseudo = 0.d0
!
! | _ _ _. |
! |_ (_) (_ (_| |
!
!! Parameters of the local part of pseudo:
integer klocmax
integer, allocatable :: n_k(:,:)
double precision, allocatable :: v_k(:,:), dz_k(:,:)
call ezfio_get_pseudo_klocmax(klocmax)
allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
call ezfio_get_pseudo_v_k(v_k)
call ezfio_get_pseudo_n_k(n_k)
call ezfio_get_pseudo_dz_k(dz_k)
!! Dump array
integer, allocatable :: n_k_dump(:)
double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax))
!
! |\ | _ ._ | _ _ _. |
! | \| (_) | | | (_) (_ (_| |
!
!! Parameters of non local part of pseudo:
integer :: kmax,lmax
integer, allocatable :: n_kl(:,:,:)
double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
call ezfio_get_pseudo_lmaxpo(lmax)
call ezfio_get_pseudo_kmax(kmax)
!lmax plus one -> lmax
lmax = lmax - 1
allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
call ezfio_get_pseudo_n_kl(n_kl)
call ezfio_get_pseudo_v_kl(v_kl)
call ezfio_get_pseudo_dz_kl(dz_kl)
!! Dump array
integer, allocatable :: n_kl_dump(:,:)
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
! _
! / _. | _ |
! \_ (_| | (_ |_| |
!
write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
call wall_time(wall_1)
call cpu_time(cpu_1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
!$OMP num_A,num_B,Z,c,n_pt_in, &
!$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
!$OMP wall_0,wall_2,thread_num, output_monoints) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
!$OMP ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
!$OMP klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
!$OMP wall_1)
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_transp(m,i)
double precision :: c
c = 0.d0
do k = 1, nucl_num
double precision :: Z
Z = nucl_charge(k)
C_center(1:3) = nucl_coord(k,1:3)
v_k_dump = v_k(k,1:klocmax)
n_k_dump = n_k(k,1:klocmax)
dz_k_dump = dz_k(k,1:klocmax)
c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, &
A_center,power_A,alpha,B_center,power_B,beta,C_center)
n_kl_dump = n_kl(k,1:kmax,0:lmax)
v_kl_dump = v_kl(k,1:kmax,0:lmax)
dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
enddo
enddo
enddo
call wall_time(wall_2)
if (thread_num == 0) then
if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2
write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', &
wall_2-wall_1, 's'
endif
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
! _
! | \ _ _. | | _ _ _. _|_ _
! |_/ (/_ (_| | | (_) (_ (_| |_ (/_
!
deallocate(n_k,v_k, dz_k)
deallocate(n_k_dump,v_k_dump, dz_k_dump)
deallocate(n_kl,v_kl, dz_kl)
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
END_PROVIDER

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@ -160,6 +160,39 @@ Documentation
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
Needed for the calculation of two-electron integrals.
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
Undocumented
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L257>`_
Undocumented
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L243>`_
Undocumented
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
Undocumented
`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L271>`_
Undocumented
`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L133>`_
Undocumented
`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L211>`_
Undocumented
`gser <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L167>`_
Undocumented
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L47>`_
Undocumented
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L31>`_
Undocumented
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L2>`_
Undocumented
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
Undocumented

0
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