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Merged erf modules, and moved mu_erf into hamiltonian module
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@ -115,9 +115,7 @@ def get_l_module_descendant(d_child, l_module):
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except KeyError:
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print("Error: ", file=sys.stderr)
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print("`{0}` is not a submodule".format(module), file=sys.stderr)
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print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
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# pass
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sys.exit(1)
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raise
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return list(set(l))
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@ -1,4 +1,4 @@
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ao_two_e_erf_ints
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ao_two_e_ints
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mo_one_e_ints
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ao_many_one_e_ints
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dft_utils_in_r
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@ -1,13 +0,0 @@
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[io_ao_two_e_integrals_erf]
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type: Disk_access
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doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[mu_erf]
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type: double precision
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doc: cutting of the interaction in the range separated model
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interface: ezfio,provider,ocaml
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default: 0.5
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ezfio_name: mu_erf
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@ -1 +0,0 @@
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ao_two_e_ints
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@ -1,19 +0,0 @@
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======================
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ao_two_e_erf_ints
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======================
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Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`utils/map_module.f90`.
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The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
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To fetch an |AO| integral, use the
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`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
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The conventions are:
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* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
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@ -35,3 +35,10 @@ type: logical
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doc: Perform Cholesky decomposition of AO integrals
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interface: ezfio,provider,ocaml
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default: False
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[io_ao_two_e_integrals_erf]
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type: Disk_access
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doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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@ -1,3 +1,4 @@
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hamiltonian
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ao_one_e_ints
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pseudo
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bitmask
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@ -4,6 +4,4 @@ mo_one_e_ints
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mo_two_e_ints
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ao_one_e_ints
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ao_two_e_ints
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mo_two_e_erf_ints
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ao_two_e_erf_ints
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mu_of_r
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@ -1,6 +1,5 @@
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ao_basis
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ao_one_e_ints
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ao_two_e_erf_ints
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ao_two_e_ints
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aux_quantities
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becke_numerical_grid
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@ -24,13 +23,13 @@ functionals
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generators_cas
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generators_full
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hartree_fock
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hamiltonian
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iterations
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kohn_sham
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kohn_sham_rs
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mo_basis
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mo_guess
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mo_one_e_ints
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mo_two_e_erf_ints
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mo_two_e_ints
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mpi
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nuclei
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8
src/hamiltonian/EZFIO.cfg
Normal file
8
src/hamiltonian/EZFIO.cfg
Normal file
@ -0,0 +1,8 @@
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[mu_erf]
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type: double precision
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doc: cutting of the interaction in the range separated model
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interface: ezfio,provider,ocaml
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default: 0.5
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ezfio_name: mu_erf
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0
src/hamiltonian/NEED
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0
src/hamiltonian/NEED
Normal file
5
src/hamiltonian/README.rst
Normal file
5
src/hamiltonian/README.rst
Normal file
@ -0,0 +1,5 @@
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===========
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hamiltonian
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===========
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Parameters of the Hamiltonian.
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@ -1,6 +0,0 @@
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[io_mo_two_e_integrals_erf]
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type: Disk_access
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doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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@ -1,3 +0,0 @@
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ao_two_e_erf_ints
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mo_two_e_ints
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mo_basis
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@ -1,20 +0,0 @@
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======================
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mo_two_e_erf_ints
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======================
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Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`Utils/map_module.f90`.
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The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
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To fetch an |MO| integral, use
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`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
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The conventions are:
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* For |MO| integrals : <ij|kl> = <12|12>
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Be aware that it might not be the same conventions for |MO| and |AO| integrals.
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@ -17,3 +17,10 @@ doc: If `True`, computes all integrals except for the integrals having 3 or 4 vi
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interface: ezfio,provider,ocaml
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default: false
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[io_mo_two_e_integrals_erf]
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type: Disk_access
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doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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@ -1,5 +1,4 @@
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fci
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mo_two_e_erf_ints
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aux_quantities
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hartree_fock
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two_body_rdm
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