Merged erf modules, and moved mu_erf into hamiltonian module

scripts/module/module_handler.py

@@ -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))
 

src/ao_tc_eff_map/NEED

@@ -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

src/ao_two_e_erf_ints/EZFIO.cfg

@@ -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
-

src/ao_two_e_erf_ints/NEED

@@ -1 +0,0 @@
-ao_two_e_ints

src/ao_two_e_erf_ints/README.rst

@@ -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>
-
-
-

src/ao_two_e_ints/EZFIO.cfg

@@ -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
+

src/ao_two_e_ints/NEED

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

src/dft_one_e/NEED

@@ -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

src/dummy/NEED

@@ -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

src/hamiltonian/EZFIO.cfg

@@ -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
+
+

src/hamiltonian/README.rst

@@ -0,0 +1,5 @@
+===========
+hamiltonian
+===========
+
+Parameters of the Hamiltonian.

src/mo_two_e_erf_ints/EZFIO.cfg

@@ -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
-

src/mo_two_e_erf_ints/NEED

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

src/mo_two_e_erf_ints/README.rst

@@ -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.
-
-

src/mo_two_e_ints/EZFIO.cfg

@@ -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
+
+

src/tools/NEED

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