mirror of
https://github.com/LCPQ/quantum_package
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Add Pseudo_integrals folder
This commit is contained in:
Thomas Applencourt
parent
1806b97cb8
commit
a531fa6b29
@ -43,8 +43,5 @@ then
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exit 1
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exit 1
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fi
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fi
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
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#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
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#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
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@ -1,12 +0,0 @@
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#!/bin/bash
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# $1 name
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# $2 mult
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echo "name" $1
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echo "basis" $2
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echo "mul" $3
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echo "\`get_basis.sh\` need to be changed"
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rm -R $1.ezfio
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qp_create_ezfio_from_xyz $1.xyz -b $2 -m $3
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~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py $1.ezfio
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@ -1,6 +1,6 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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# object files with IRPF90_temp/
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SRC=int.f90
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SRC=
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OBJ=IRPF90_temp/int.o
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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include $(QPACKAGE_ROOT)/src/Makefile.common
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@ -1 +1 @@
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MOs
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MOs Pseudo_integrals
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@ -5,6 +5,7 @@ Needed Modules
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.. NEEDED_MODULES file.
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.. NEEDED_MODULES file.
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Pseudo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals>`_
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Documentation
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Documentation
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=============
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=============
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@ -57,80 +58,44 @@ Documentation
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array of the mono electronic hamiltonian on the MOs basis
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array of the mono electronic hamiltonian on the MOs basis
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: sum of the kinetic and nuclear electronic potential
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: sum of the kinetic and nuclear electronic potential
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`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L252>`_
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Undocumented
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`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L257>`_
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Undocumented
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`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L243>`_
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Undocumented
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`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L105>`_
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Undocumented
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`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L271>`_
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Undocumented
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`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L133>`_
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Undocumented
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`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L211>`_
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Undocumented
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`gser <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L167>`_
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Undocumented
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`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L47>`_
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Undocumented
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`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L31>`_
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Undocumented
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`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L2>`_
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Undocumented
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`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
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`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
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Undocumented
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Undocumented
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
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interaction nuclear electron
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interaction nuclear electron
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`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L243>`_
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`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L76>`_
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ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
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ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
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where Rk is the geometry of the kth atom
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where Rk is the geometry of the kth atom
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`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L72>`_
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L222>`_
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interaction nuclear electron
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L389>`_
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Undocumented
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Undocumented
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L350>`_
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Undocumented
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Undocumented
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L588>`_
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L421>`_
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Undocumented
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Undocumented
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L659>`_
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L492>`_
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Undocumented
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Undocumented
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L310>`_
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L143>`_
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Undocumented
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Undocumented
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L640>`_
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
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Undocumented
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Undocumented
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L704>`_
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L537>`_
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Undocumented
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Undocumented
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L688>`_
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L521>`_
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Undocumented
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Undocumented
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L717>`_
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L550>`_
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Undocumented
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Undocumented
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L733>`_
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L566>`_
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Undocumented
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Undocumented
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`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
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`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
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@ -251,8 +216,5 @@ Documentation
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array of the integrals of MO_i * y^2 MO_j
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array of the integrals of MO_i * y^2 MO_j
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array of the integrals of MO_i * z^2 MO_j
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array of the integrals of MO_i * z^2 MO_j
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`compute_integrals_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/test_michel.irp.f#L58>`_
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Undocumented
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@ -10,7 +10,11 @@
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integer :: i,j,k,l,n_pt_in,m
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integer :: i,j,k,l,n_pt_in,m
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double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
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double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
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ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo ! 0.d0
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if (do_pseudo.eqv..TRUE.) then
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ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo
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else
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ao_nucl_elec_integral = 0.d0
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endif
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! _
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! _
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! /| / |_)
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! /| / |_)
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@ -69,177 +73,6 @@
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
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BEGIN_DOC
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! interaction nuclear electron
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END_DOC
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implicit none
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double precision :: alpha, beta, gama, delta
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integer :: num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,n_pt_in,m
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double precision :: Vloc, Vpseudo
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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ao_nucl_elec_integral_pseudo = 0.d0
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!
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! | _ _ _. |
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! |_ (_) (_ (_| |
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!
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!! Parameters of the local part of pseudo:
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integer klocmax
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integer, allocatable :: n_k(:,:)
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double precision, allocatable :: v_k(:,:), dz_k(:,:)
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call ezfio_get_pseudo_klocmax(klocmax)
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allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
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call ezfio_get_pseudo_v_k(v_k)
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call ezfio_get_pseudo_n_k(n_k)
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call ezfio_get_pseudo_dz_k(dz_k)
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!! Dump array
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integer, allocatable :: n_k_dump(:)
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double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
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allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax))
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!
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! |\ | _ ._ | _ _ _. |
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! | \| (_) | | | (_) (_ (_| |
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!
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!! Parameters of non local part of pseudo:
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integer :: kmax,lmax
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integer, allocatable :: n_kl(:,:,:)
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double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
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call ezfio_get_pseudo_lmaxpo(lmax)
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call ezfio_get_pseudo_kmax(kmax)
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!lmax plus one -> lmax
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lmax = lmax - 1
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allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
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call ezfio_get_pseudo_n_kl(n_kl)
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call ezfio_get_pseudo_v_kl(v_kl)
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call ezfio_get_pseudo_dz_kl(dz_kl)
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!! Dump array
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integer, allocatable :: n_kl_dump(:,:)
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double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
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allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
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!$OMP num_A,num_B,Z,c,n_pt_in, &
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!$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
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!$OMP n_pt_max_integrals,ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
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!$OMP klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
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!$OMP wall_1)
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n_pt_in = n_pt_max_integrals
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!$OMP DO SCHEDULE (guided)
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_transp(m,i)
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double precision :: c
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c = 0.d0
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do k = 1, nucl_num
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double precision :: Z
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Z = nucl_charge(k)
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C_center(1:3) = nucl_coord(k,1:3)
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v_k_dump = v_k(k,1:klocmax)
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n_k_dump = n_k(k,1:klocmax)
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dz_k_dump = dz_k(k,1:klocmax)
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c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, &
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A_center,power_A,alpha,B_center,power_B,beta,C_center)
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n_kl_dump = n_kl(k,1:kmax,0:lmax)
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v_kl_dump = v_kl(k,1:kmax,0:lmax)
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|
||||||
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_PROVIDER [ double precision, ao_nucl_elec_integral_per_atom, (ao_num_align,ao_num,nucl_num)]
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
! ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
||||||
|
|||||||
@ -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
|
|
||||||
@ -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
0
src/Pseudo_integrals/ASSUMPTIONS.rst
Normal file
6
src/Pseudo_integrals/Makefile
Normal file
6
src/Pseudo_integrals/Makefile
Normal file
@ -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
|
||||||
1
src/Pseudo_integrals/NEEDED_CHILDREN_MODULES
Normal file
1
src/Pseudo_integrals/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
AOs Electrons
|
||||||
28
src/Pseudo_integrals/README.rst
Normal file
28
src/Pseudo_integrals/README.rst
Normal file
@ -0,0 +1,28 @@
|
|||||||
|
=======================
|
||||||
|
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>`_
|
||||||
|
|
||||||
178
src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f
Normal file
178
src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f
Normal file
@ -0,0 +1,178 @@
|
|||||||
|
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
|
||||||
@ -160,6 +160,39 @@ Documentation
|
|||||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
|
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
|
||||||
Needed for the calculation of two-electron integrals.
|
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>`_
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|||||||
Loading…
x
Reference in New Issue
Block a user