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Merge pull request #15 from scemama/master

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Move pseudo
This commit is contained in:
Thomas Applencourt 2015-05-12 09:28:13 +02:00
commit 132ee4fb8c
42 changed files with 232 additions and 243 deletions
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2
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
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@ -273,7 +273,7 @@ def write_ezfio(res, filename):
# \_| |___/\___|\__,_|\__,_|\___/
#
ezfio.set_pseudo_integrals_do_pseudo(False)
ezfio.set_pseudo_do_pseudo(False)
def get_full_path(file_path):

2
scripts/pseudo/put_pseudo_in_ezfio.py
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@ -335,4 +335,4 @@ if __name__ == "__main__":
ezfio.pseudo_pseudo_n_kl = zip(*n_kl)
ezfio.pseudo_pseudo_dz_kl = zip(*dz_kl)
ezfio.pseudo_integrals_do_pseudo = True
ezfio.pseudo_do_pseudo = True

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2
src/Electrons/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Output
Ezfio_files

2
src/Electrons/README.rst
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@ -24,7 +24,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
Documentation
=============

4
src/Output/output.irp.f → src/Ezfio_files/output.irp.f
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@ -20,8 +20,8 @@ BEGIN_SHELL [ /bin/bash ]
! Output file for $NAME
END_DOC
PROVIDE output_wall_time_0 output_cpu_time_0 ezfio_filename
integer :: getUnitAndOpen
call ezfio_set_output_empty(.False.)
! integer :: getUnitAndOpen
! call ezfio_set_output_empty(.False.)
IRP_IF COARRAY
if (this_image() == 1) then
output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')

3
src/FCIdump/README.rst
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@ -10,9 +10,6 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
Undocumented
Needed Modules

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2
src/Molden/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
MOs
MOs Utils

1
src/Molden/README.rst
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@ -32,4 +32,5 @@ Needed Modules
.. NEEDED_MODULES file.
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

6
src/MonoInts/EZFIO.cfg
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@ -1,6 +0,0 @@
[do_pseudo]
type: logical
doc: Using pseudo potential integral of not
interface: input
default: False

6
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=
OBJ=
SRC=pseudopot.f90
OBJ=IRPF90_temp/pseudopot.o
include $(QPACKAGE_ROOT)/src/Makefile.common
include $(QPACKAGE_ROOT)/src/Makefile.common

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

34
src/MonoInts/README.rst
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@ -5,7 +5,8 @@ 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>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
Documentation
=============
@ -64,40 +65,49 @@ Documentation
`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#L76>`_
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L72>`_
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
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L222>`_
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L218>`_
Undocumented
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L350>`_
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L346>`_
Undocumented
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L421>`_
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L417>`_
Undocumented
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L492>`_
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L488>`_
Undocumented
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L143>`_
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L139>`_
Undocumented
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L469>`_
Undocumented
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L537>`_
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L533>`_
Undocumented
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L521>`_
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
Undocumented
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L550>`_
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L546>`_
Undocumented
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L566>`_
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L562>`_
Undocumented
`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L1>`_
Pseudo-potential
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L13>`_
Local pseudo-potential
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_pseudo_ints.irp.f#L119>`_
Local pseudo-potential
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
interaction nuclear electron on the MO basis

2
src/MonoInts/ao_mono_ints.irp.f
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
END_DOC
do j = 1, ao_num
do i = 1, ao_num
ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j)
ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j) + ao_pseudo_integral(i,j)
enddo
enddo
END_PROVIDER

2
src/MonoInts/mo_mono_ints.irp.f
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
END_DOC
do j = 1, mo_tot_num
do i = 1, mo_tot_num
mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
enddo
enddo
END_PROVIDER

6
src/MonoInts/pot_ao_ints.irp.f
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@ -10,11 +10,7 @@
integer :: i,j,k,l,n_pt_in,m
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
if (do_pseudo) then
ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo
else
ao_nucl_elec_integral = 0.d0
endif
ao_nucl_elec_integral = 0.d0
! _
! /| / |_)

198
src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f → src/MonoInts/pot_ao_pseudo_ints.irp.f
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@ -1,8 +1,20 @@
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
BEGIN_DOC
! interaction nuclear electron
END_DOC
implicit none
BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
! Pseudo-potential
END_DOC
if (do_pseudo) then
ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local
else
ao_pseudo_integral = 0.d0
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
! Local pseudo-potential
END_DOC
double precision :: alpha, beta, gama, delta
integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3)
@ -13,26 +25,8 @@
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
ao_nucl_elec_integral_pseudo = 0.d0
ao_pseudo_integral_local = 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(:)
@ -40,34 +34,6 @@
allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_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(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
! _
! / _. | _ |
! \_ (_| | (_ |_| |
@ -82,11 +48,11 @@
!$OMP DEFAULT (NONE) &
!$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, &
!$OMP v_k_dump,n_k_dump, dz_k_dump, &
!$OMP wall_0,wall_2,thread_num, output_monoints) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
!$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, &
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
!$OMP wall_1)
!$OMP DO SCHEDULE (guided)
@ -124,15 +90,8 @@
c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, &
A_center,power_A,alpha,B_center,power_B,beta,C_center)
n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) + &
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
enddo
enddo
@ -152,16 +111,113 @@
!$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)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
! Local pseudo-potential
END_DOC
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_pseudo_integral_non_local = 0.d0
!! Dump array
integer, allocatable :: n_kl_dump(:,:)
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_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, &
!$OMP n_kl_dump, v_kl_dump, dz_kl_dump, &
!$OMP wall_0,wall_2,thread_num, output_monoints) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge, &
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
!$OMP wall_1)
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
double precision :: c
c = 0.d0
do k = 1, nucl_num
double precision :: Z
Z = nucl_charge(k)
C_center(1:3) = nucl_coord(k,1:3)
n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) + &
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
enddo
enddo
enddo
call wall_time(wall_2)
if (thread_num == 0) then
if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2
write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', &
wall_2-wall_1, 's'
endif
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
END_PROVIDER
END_PROVIDER

32
src/MonoInts/pot_mo_pseudo_ints.irp.f Normal file
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@ -0,0 +1,32 @@
BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
implicit none
integer :: i1,j1,i,j
double precision :: c_i1,c_j1
BEGIN_DOC
! interaction nuclear electron on the MO basis
END_DOC
mo_pseudo_integral = 0.d0
if (.not.do_pseudo) then
return
endif
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
!$OMP mo_pseudo_integral, ao_pseudo_integral)
do i = 1, mo_tot_num
do j = 1, mo_tot_num
do i1 = 1,ao_num
c_i1 = mo_coef(i1,i)
do j1 = 1,ao_num
c_j1 = c_i1*mo_coef(j1,j)
mo_pseudo_integral(j,i) = mo_pseudo_integral(j,i) + &
c_j1 * ao_pseudo_integral(j1,i1)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER

10
src/Pseudo_integrals/int.f90 → src/MonoInts/pseudopot.f90
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@ -1003,11 +1003,11 @@ end
double precision function crochet(n,g)
implicit none
integer n
double precision g,pi,dble_fact,expo
pi=dacos(-1.d0)
double precision g,dble_fact,expo
double precision, parameter :: sq_pi_ov_2=dsqrt(dacos(-1.d0)*0.5d0)
expo=0.5d0*dfloat(n+1)
crochet=dble_fact(n-1)/(2.d0*g)**expo
if(mod(n,2).eq.0)crochet=crochet*dsqrt(pi/2.d0)
if(mod(n,2).eq.0)crochet=crochet*sq_pi_ov_2
end
!!
@ -2043,10 +2043,10 @@ double precision function int_prod_bessel_loc(l,gam,n,a)
int=0
! Int f_0
coef_nk=1.d0/dble_fact(2*n+1)
coef_nk=1.d0/dble_fact( n+n+1 )
expo=0.5d0*dfloat(n+l+1)
crochet=dble_fact(n+l-1)/(2.d0*gam)**expo
if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(pi/2.d0)
if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(0.5d0*pi)
f_0 = coef_nk*a**n*crochet

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 Pseudo_integrals Pseudo
AOs Bielec_integrals Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden MonoInts MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils

2
src/Nuclei/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Output
Ezfio_files

2
src/Nuclei/README.rst
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@ -12,7 +12,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
Documentation
=============

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

1
src/Output/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Ezfio_files Utils

62
src/Output/README.rst
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@ -1,62 +0,0 @@
=============
Output Module
=============
This module deals with the program I/O in log files.
All output should be printed using routines present in this module.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2>`_
Initial CPU and wall times when printing in the output files
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
Initial CPU and wall times when printing in the output files
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L88>`_
Write an logical value in output
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L58>`_
Write a double precision value in output
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L73>`_
Write an integer value in output
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L42>`_
Write a time stamp in the output for chronological reconstruction

3
src/Output/output.ezfio_config
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@ -1,3 +0,0 @@
output
empty logical

7
src/Pseudo/EZFIO.cfg
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@ -48,3 +48,10 @@ doc: test
type: double precision
interface: input_without_default
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
[do_pseudo]
type: logical
doc: Using pseudo potential integral of not
interface: input
default: False

2
src/Pseudo/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Output Ezfio_files
Ezfio_files

1
src/Pseudo/README.rst
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@ -16,6 +16,5 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_

0
src/Pseudo_integrals/ASSUMPTIONS.rst
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5
src/Pseudo_integrals/EZFIO.cfg
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@ -1,5 +0,0 @@
[do_pseudo]
type: logical
doc: Using pseudo potential integral of not
interface: input
default: False

6
src/Pseudo_integrals/Makefile
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@ -1,6 +0,0 @@
# 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

1
src/Pseudo_integrals/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
AOs Electrons Pseudo

25
src/Pseudo_integrals/README.rst
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@ -1,25 +0,0 @@
=======================
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#L1>`_
interaction nuclear electron
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>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_

26
src/Utils/README.rst
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@ -242,7 +242,7 @@ Documentation
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
Compute 1st dimension such that it is aligned for vectorization.
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L341>`_
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
Undocumented
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L31>`_
@ -257,10 +257,16 @@ Documentation
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
Binomial coefficients
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L137>`_
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
Undocumented
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
n!!
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
n!!
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
n!!
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
@ -269,29 +275,29 @@ Documentation
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
1/n!
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
1/i
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
n!
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L317>`_
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L356>`_
Normalizes vector u
u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
Number of current OpenMP threads
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L286>`_
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L325>`_
Compute <u|u>
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L260>`_
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
Compute <u|v>
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L229>`_
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
The equivalent of cpu_time, but for the wall time.
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L204>`_
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
Write the last git commit in file iunit.

6
src/Utils/util.irp.f
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@ -138,21 +138,21 @@ END_PROVIDER
double precision function dble_fact(n)
implicit none
integer :: n
double precision :: dble_fact_peer, dble_fact_odd
double precision :: dble_fact_even, dble_fact_odd
dble_fact = 1.d0
if(n.lt.0) return
if(iand(n,1).eq.0)then
dble_fact = dble_fact_peer(n)
dble_fact = dble_fact_even(n)
else
dble_fact= dble_fact_odd(n)
endif
end function
double precision function dble_fact_peer(n) result(fact2)
double precision function dble_fact_even(n) result(fact2)
implicit none
BEGIN_DOC
! n!!

2
tests/unit_test/unit_test.py
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@ -199,7 +199,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
ezfio.hartree_fock_thresh_scf = 1.e-10
ezfio.hartree_fock_n_it_scf_max = 100
ezfio.pseudo_integrals_do_pseudo = pseudo
ezfio.pseudo_do_pseudo = pseudo
# ~#~#~ #
# R u n #