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Code Issues Releases Wiki Activity

CLeaning pseudos

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This commit is contained in:
Anthony Scemama 2015-05-11 17:58:42 +02:00
parent 0c9d9b50dd
commit 3d91adf84b
5 changed files with 38 additions and 29 deletions
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33
src/MonoInts/README.rst
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@ -5,7 +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>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
Documentation
=============
@ -64,40 +64,49 @@ 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
! _
! /| / |_)

24
src/MonoInts/pot_ao_pseudo_ints.irp.f
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@ -1,12 +1,16 @@
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
! Pseudo-potential
END_DOC
ao_nucl_elec_integral_pseudo = pseudo_integral_local + pseudo_integral_non_local
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, pseudo_integral_local, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
! Local pseudo-potential
@ -21,7 +25,7 @@ END_PROVIDER
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
pseudo_integral_local = 0.d0
ao_pseudo_integral_local = 0.d0
!! Dump array
integer, allocatable :: n_k_dump(:)
@ -47,7 +51,7 @@ END_PROVIDER
!$OMP v_k_dump,n_k_dump, dz_k_dump, &
!$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 pseudo_integral_local,nucl_num,nucl_charge, &
!$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, &
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
!$OMP wall_1)
@ -87,7 +91,7 @@ END_PROVIDER
A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
pseudo_integral_local(i,j) = pseudo_integral_local(i,j) + &
ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) + &
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
enddo
enddo
@ -112,7 +116,7 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, pseudo_integral_non_local, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
! Local pseudo-potential
@ -127,7 +131,7 @@ END_PROVIDER
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
pseudo_integral_non_local = 0.d0
ao_pseudo_integral_non_local = 0.d0
!! Dump array
integer, allocatable :: n_kl_dump(:,:)
@ -152,7 +156,7 @@ END_PROVIDER
!$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, &
!$OMP pseudo_integral_non_local,nucl_num,nucl_charge, &
!$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)
@ -191,7 +195,7 @@ END_PROVIDER
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
pseudo_integral_non_local(i,j) = pseudo_integral_non_local(i,j) + &
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