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Code Issues Releases Wiki Activity

added core integrals

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This commit is contained in:
Emmanuel Giner 2017-04-14 19:08:39 +02:00
parent e6505dfb98
commit 59cb6c4402
18 changed files with 84 additions and 0 deletions
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plugins/core_integrals/.gitignore vendored Normal file
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IRPF90_temp/
IRPF90_man/
irpf90.make
irpf90_entities
tags

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plugins/core_integrals/AO_Basis Symbolic link
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/home/giner/qp_bis/quantum_package/src/AO_Basis

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plugins/core_integrals/Bitmask Symbolic link
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/home/giner/qp_bis/quantum_package/src/Bitmask

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plugins/core_integrals/Electrons Symbolic link
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/home/giner/qp_bis/quantum_package/src/Electrons

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plugins/core_integrals/Ezfio_files Symbolic link
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/home/giner/qp_bis/quantum_package/src/Ezfio_files

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plugins/core_integrals/Integrals_Bielec Symbolic link
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/home/giner/qp_bis/quantum_package/src/Integrals_Bielec

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plugins/core_integrals/Integrals_Monoelec Symbolic link
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/home/giner/qp_bis/quantum_package/src/Integrals_Monoelec

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plugins/core_integrals/MO_Basis Symbolic link
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/home/giner/qp_bis/quantum_package/src/MO_Basis

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plugins/core_integrals/Makefile Normal file
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IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

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plugins/core_integrals/NEEDED_CHILDREN_MODULES Normal file
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Integrals_Monoelec Integrals_Bielec Bitmask

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plugins/core_integrals/Nuclei Symbolic link
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/home/giner/qp_bis/quantum_package/src/Nuclei

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plugins/core_integrals/Pseudo Symbolic link
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/home/giner/qp_bis/quantum_package/src/Pseudo

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plugins/core_integrals/README.rst Normal file
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==============
core_integrals
==============
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

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plugins/core_integrals/Utils Symbolic link
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/home/giner/qp_bis/quantum_package/src/Utils

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plugins/core_integrals/ZMQ Symbolic link
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/home/giner/qp_bis/quantum_package/src/ZMQ

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plugins/core_integrals/core_integrals.main Executable file
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plugins/core_integrals/core_integrals.main.irp.f Normal file
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program core_integrals
implicit none
BEGIN_DOC
! TODO
END_DOC
print*,'core energy = ',core_energy
end

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plugins/core_integrals/core_quantities.irp.f Normal file
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BEGIN_PROVIDER [double precision, core_energy]
implicit none
integer :: i,j,k,l
core_energy = 0.d0
do i = 1, n_core_orb
j = list_core(i)
core_energy += 2.d0 * mo_mono_elec_integral(j,j) + mo_bielec_integral_jj(j,j)
do k = i+1, n_core_orb
l = list_core(k)
core_energy += 2.d0 * (2.d0 * mo_bielec_integral_jj(j,l) - mo_bielec_integral_jj_exchange(j,l))
enddo
enddo
core_energy += nuclear_repulsion
END_PROVIDER
BEGIN_PROVIDER [double precision, core_fock_operator, (mo_tot_num,mo_tot_num)]
implicit none
integer :: i,j,k,l,m,n
double precision :: get_mo_bielec_integral
core_fock_operator = 0.d0
do i = 1, n_act_orb
j = list_act(i)
do k = 1, n_act_orb
l = list_act(k)
do m = 1, n_core_orb
n = list_core(m)
core_fock_operator(j,l) += 2.d0 * get_mo_bielec_integral(j,n,l,n,mo_integrals_map) - get_mo_bielec_integral(j,n,n,l,mo_integrals_map)
enddo
enddo
enddo
END_PROVIDER