Merge branch 'master' of https://github.com/eginer/quantum_package

plugins/core_integrals/.gitignore

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+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

plugins/core_integrals/AO_Basis

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+/home/giner/qp_bis/quantum_package/src/AO_Basis

plugins/core_integrals/Bitmask

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+/home/giner/qp_bis/quantum_package/src/Bitmask

plugins/core_integrals/Electrons

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+/home/giner/qp_bis/quantum_package/src/Electrons

plugins/core_integrals/Ezfio_files

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+/home/giner/qp_bis/quantum_package/src/Ezfio_files

plugins/core_integrals/Integrals_Bielec

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+/home/giner/qp_bis/quantum_package/src/Integrals_Bielec

plugins/core_integrals/Integrals_Monoelec

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+/home/giner/qp_bis/quantum_package/src/Integrals_Monoelec

plugins/core_integrals/MO_Basis

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+/home/giner/qp_bis/quantum_package/src/MO_Basis

plugins/core_integrals/Makefile

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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)

plugins/core_integrals/NEEDED_CHILDREN_MODULES

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+Integrals_Monoelec Integrals_Bielec Bitmask

plugins/core_integrals/Nuclei

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+/home/giner/qp_bis/quantum_package/src/Nuclei

plugins/core_integrals/Pseudo

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+/home/giner/qp_bis/quantum_package/src/Pseudo

plugins/core_integrals/README.rst

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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.

plugins/core_integrals/Utils

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+/home/giner/qp_bis/quantum_package/src/Utils

plugins/core_integrals/ZMQ

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+/home/giner/qp_bis/quantum_package/src/ZMQ

plugins/core_integrals/core_integrals.main.irp.f

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+program core_integrals
+  implicit none
+  BEGIN_DOC
+! TODO
+  END_DOC
+  print*,'core energy = ',core_energy 
+end

plugins/core_integrals/core_quantities.irp.f

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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

src/MO_Basis/rotate_mos.irp.f

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-program rotate_mos
+program rotate
  implicit none
- integer :: i,j
+ integer :: iorb,jorb 
- write(*,*)'Which couple of MOs would you like to mix ?'
+ print*, 'which mos would you like to rotate'
- read(5,*)i,j
+ read(5,*)iorb,jorb
- call mix_mo_jk(i,j)
+ call mix_mo_jk(iorb,jorb)
  call save_mos
-
 end