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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-15 00:55:17 +02:00

Merged erf modules, and moved mu_erf into hamiltonian module

This commit is contained in:
Anthony Scemama 2023-10-16 16:18:58 +02:00
parent 676d5c3a73
commit 8b34372baa
27 changed files with 31 additions and 71 deletions

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@ -115,9 +115,7 @@ def get_l_module_descendant(d_child, l_module):
except KeyError:
print("Error: ", file=sys.stderr)
print("`{0}` is not a submodule".format(module), file=sys.stderr)
print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
# pass
sys.exit(1)
raise
return list(set(l))

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@ -1,4 +1,4 @@
ao_two_e_erf_ints
ao_two_e_ints
mo_one_e_ints
ao_many_one_e_ints
dft_utils_in_r

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@ -1,13 +0,0 @@
[io_ao_two_e_integrals_erf]
type: Disk_access
doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[mu_erf]
type: double precision
doc: cutting of the interaction in the range separated model
interface: ezfio,provider,ocaml
default: 0.5
ezfio_name: mu_erf

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@ -1 +0,0 @@
ao_two_e_ints

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@ -1,19 +0,0 @@
======================
ao_two_e_erf_ints
======================
Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`utils/map_module.f90`.
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
To fetch an |AO| integral, use the
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
The conventions are:
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>

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@ -35,3 +35,10 @@ type: logical
doc: Perform Cholesky decomposition of AO integrals
interface: ezfio,provider,ocaml
default: False
[io_ao_two_e_integrals_erf]
type: Disk_access
doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None

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@ -1,3 +1,4 @@
hamiltonian
ao_one_e_ints
pseudo
bitmask

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@ -4,6 +4,4 @@ mo_one_e_ints
mo_two_e_ints
ao_one_e_ints
ao_two_e_ints
mo_two_e_erf_ints
ao_two_e_erf_ints
mu_of_r

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@ -1,6 +1,5 @@
ao_basis
ao_one_e_ints
ao_two_e_erf_ints
ao_two_e_ints
aux_quantities
becke_numerical_grid
@ -24,13 +23,13 @@ functionals
generators_cas
generators_full
hartree_fock
hamiltonian
iterations
kohn_sham
kohn_sham_rs
mo_basis
mo_guess
mo_one_e_ints
mo_two_e_erf_ints
mo_two_e_ints
mpi
nuclei

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@ -0,0 +1,8 @@
[mu_erf]
type: double precision
doc: cutting of the interaction in the range separated model
interface: ezfio,provider,ocaml
default: 0.5
ezfio_name: mu_erf

0
src/hamiltonian/NEED Normal file
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@ -0,0 +1,5 @@
===========
hamiltonian
===========
Parameters of the Hamiltonian.

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@ -1,6 +0,0 @@
[io_mo_two_e_integrals_erf]
type: Disk_access
doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None

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@ -1,3 +0,0 @@
ao_two_e_erf_ints
mo_two_e_ints
mo_basis

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@ -1,20 +0,0 @@
======================
mo_two_e_erf_ints
======================
Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`Utils/map_module.f90`.
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
To fetch an |MO| integral, use
`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
The conventions are:
* For |MO| integrals : <ij|kl> = <12|12>
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
interface: ezfio,provider,ocaml
default: false
[io_mo_two_e_integrals_erf]
type: Disk_access
doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None

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@ -1,5 +1,4 @@
fci
mo_two_e_erf_ints
aux_quantities
hartree_fock
two_body_rdm