From 8b34372baa47feb8f4dfb350eb6d24cbc08e1d61 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 16 Oct 2023 16:18:58 +0200 Subject: [PATCH] Merged erf modules, and moved mu_erf into hamiltonian module --- scripts/module/module_handler.py | 4 +--- src/ao_tc_eff_map/NEED | 2 +- src/ao_two_e_erf_ints/EZFIO.cfg | 13 ------------ src/ao_two_e_erf_ints/NEED | 1 - src/ao_two_e_erf_ints/README.rst | 19 ------------------ src/ao_two_e_ints/EZFIO.cfg | 7 +++++++ src/ao_two_e_ints/NEED | 1 + .../integrals_erf_in_map_slave.irp.f | 0 .../map_integrals_erf.irp.f | 0 .../providers_ao_erf.irp.f | 0 .../routines_save_integrals_erf.irp.f | 0 .../two_e_integrals_erf.irp.f | 0 src/dft_one_e/NEED | 2 -- src/dummy/NEED | 3 +-- src/hamiltonian/EZFIO.cfg | 8 ++++++++ src/hamiltonian/NEED | 0 src/hamiltonian/README.rst | 5 +++++ src/mo_two_e_erf_ints/EZFIO.cfg | 6 ------ src/mo_two_e_erf_ints/NEED | 3 --- src/mo_two_e_erf_ints/README.rst | 20 ------------------- src/mo_two_e_ints/EZFIO.cfg | 7 +++++++ .../core_quantities_erf.irp.f | 0 .../ints_erf_3_index.irp.f | 0 .../map_integrals_erf.irp.f | 0 .../mo_bi_integrals_erf.irp.f | 0 .../routines_save_integrals_erf.irp.f | 0 src/tools/NEED | 1 - 27 files changed, 31 insertions(+), 71 deletions(-) delete mode 100644 src/ao_two_e_erf_ints/EZFIO.cfg delete mode 100644 src/ao_two_e_erf_ints/NEED delete mode 100644 src/ao_two_e_erf_ints/README.rst rename src/{ao_two_e_erf_ints => ao_two_e_ints}/integrals_erf_in_map_slave.irp.f (100%) rename src/{ao_two_e_erf_ints => ao_two_e_ints}/map_integrals_erf.irp.f (100%) rename src/{ao_two_e_erf_ints => ao_two_e_ints}/providers_ao_erf.irp.f (100%) rename src/{ao_two_e_erf_ints => ao_two_e_ints}/routines_save_integrals_erf.irp.f (100%) rename src/{ao_two_e_erf_ints => ao_two_e_ints}/two_e_integrals_erf.irp.f (100%) create mode 100644 src/hamiltonian/EZFIO.cfg create mode 100644 src/hamiltonian/NEED create mode 100644 src/hamiltonian/README.rst delete mode 100644 src/mo_two_e_erf_ints/EZFIO.cfg delete mode 100644 src/mo_two_e_erf_ints/NEED delete mode 100644 src/mo_two_e_erf_ints/README.rst rename src/{mo_two_e_erf_ints => mo_two_e_ints}/core_quantities_erf.irp.f (100%) rename src/{mo_two_e_erf_ints => mo_two_e_ints}/ints_erf_3_index.irp.f (100%) rename src/{mo_two_e_erf_ints => mo_two_e_ints}/map_integrals_erf.irp.f (100%) rename src/{mo_two_e_erf_ints => mo_two_e_ints}/mo_bi_integrals_erf.irp.f (100%) rename src/{mo_two_e_erf_ints => mo_two_e_ints}/routines_save_integrals_erf.irp.f (100%) diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index fbdee171..43030fc8 100755 --- a/scripts/module/module_handler.py +++ b/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)) diff --git a/src/ao_tc_eff_map/NEED b/src/ao_tc_eff_map/NEED index d9edb325..f768b75f 100644 --- a/src/ao_tc_eff_map/NEED +++ b/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 diff --git a/src/ao_two_e_erf_ints/EZFIO.cfg b/src/ao_two_e_erf_ints/EZFIO.cfg deleted file mode 100644 index 0af0e1d8..00000000 --- a/src/ao_two_e_erf_ints/EZFIO.cfg +++ /dev/null @@ -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 - diff --git a/src/ao_two_e_erf_ints/NEED b/src/ao_two_e_erf_ints/NEED deleted file mode 100644 index b30cc39d..00000000 --- a/src/ao_two_e_erf_ints/NEED +++ /dev/null @@ -1 +0,0 @@ -ao_two_e_ints diff --git a/src/ao_two_e_erf_ints/README.rst b/src/ao_two_e_erf_ints/README.rst deleted file mode 100644 index 45c72b84..00000000 --- a/src/ao_two_e_erf_ints/README.rst +++ /dev/null @@ -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) = = <12|12> - - - diff --git a/src/ao_two_e_ints/EZFIO.cfg b/src/ao_two_e_ints/EZFIO.cfg index 9c017813..a489516e 100644 --- a/src/ao_two_e_ints/EZFIO.cfg +++ b/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 + diff --git a/src/ao_two_e_ints/NEED b/src/ao_two_e_ints/NEED index ffc5e8be..542962ec 100644 --- a/src/ao_two_e_ints/NEED +++ b/src/ao_two_e_ints/NEED @@ -1,3 +1,4 @@ +hamiltonian ao_one_e_ints pseudo bitmask diff --git a/src/ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f b/src/ao_two_e_ints/integrals_erf_in_map_slave.irp.f similarity index 100% rename from src/ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f rename to src/ao_two_e_ints/integrals_erf_in_map_slave.irp.f diff --git a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f b/src/ao_two_e_ints/map_integrals_erf.irp.f similarity index 100% rename from src/ao_two_e_erf_ints/map_integrals_erf.irp.f rename to src/ao_two_e_ints/map_integrals_erf.irp.f diff --git a/src/ao_two_e_erf_ints/providers_ao_erf.irp.f b/src/ao_two_e_ints/providers_ao_erf.irp.f similarity index 100% rename from src/ao_two_e_erf_ints/providers_ao_erf.irp.f rename to src/ao_two_e_ints/providers_ao_erf.irp.f diff --git a/src/ao_two_e_erf_ints/routines_save_integrals_erf.irp.f b/src/ao_two_e_ints/routines_save_integrals_erf.irp.f similarity index 100% rename from src/ao_two_e_erf_ints/routines_save_integrals_erf.irp.f rename to src/ao_two_e_ints/routines_save_integrals_erf.irp.f diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_ints/two_e_integrals_erf.irp.f similarity index 100% rename from src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f rename to src/ao_two_e_ints/two_e_integrals_erf.irp.f diff --git a/src/dft_one_e/NEED b/src/dft_one_e/NEED index 615ee97e..667859a5 100644 --- a/src/dft_one_e/NEED +++ b/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 diff --git a/src/dummy/NEED b/src/dummy/NEED index 3d5eb1f7..1dcb7a25 100644 --- a/src/dummy/NEED +++ b/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 diff --git a/src/hamiltonian/EZFIO.cfg b/src/hamiltonian/EZFIO.cfg new file mode 100644 index 00000000..672bfdfa --- /dev/null +++ b/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 + + diff --git a/src/hamiltonian/NEED b/src/hamiltonian/NEED new file mode 100644 index 00000000..e69de29b diff --git a/src/hamiltonian/README.rst b/src/hamiltonian/README.rst new file mode 100644 index 00000000..c237f8d2 --- /dev/null +++ b/src/hamiltonian/README.rst @@ -0,0 +1,5 @@ +=========== +hamiltonian +=========== + +Parameters of the Hamiltonian. diff --git a/src/mo_two_e_erf_ints/EZFIO.cfg b/src/mo_two_e_erf_ints/EZFIO.cfg deleted file mode 100644 index 57137e65..00000000 --- a/src/mo_two_e_erf_ints/EZFIO.cfg +++ /dev/null @@ -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 - diff --git a/src/mo_two_e_erf_ints/NEED b/src/mo_two_e_erf_ints/NEED deleted file mode 100644 index 7adb17a1..00000000 --- a/src/mo_two_e_erf_ints/NEED +++ /dev/null @@ -1,3 +0,0 @@ -ao_two_e_erf_ints -mo_two_e_ints -mo_basis diff --git a/src/mo_two_e_erf_ints/README.rst b/src/mo_two_e_erf_ints/README.rst deleted file mode 100644 index b118e0c7..00000000 --- a/src/mo_two_e_erf_ints/README.rst +++ /dev/null @@ -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 : = <12|12> - -Be aware that it might not be the same conventions for |MO| and |AO| integrals. - - diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg index ea47c51c..088a2416 100644 --- a/src/mo_two_e_ints/EZFIO.cfg +++ b/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 + + diff --git a/src/mo_two_e_erf_ints/core_quantities_erf.irp.f b/src/mo_two_e_ints/core_quantities_erf.irp.f similarity index 100% rename from src/mo_two_e_erf_ints/core_quantities_erf.irp.f rename to src/mo_two_e_ints/core_quantities_erf.irp.f diff --git a/src/mo_two_e_erf_ints/ints_erf_3_index.irp.f b/src/mo_two_e_ints/ints_erf_3_index.irp.f similarity index 100% rename from src/mo_two_e_erf_ints/ints_erf_3_index.irp.f rename to src/mo_two_e_ints/ints_erf_3_index.irp.f diff --git a/src/mo_two_e_erf_ints/map_integrals_erf.irp.f b/src/mo_two_e_ints/map_integrals_erf.irp.f similarity index 100% rename from src/mo_two_e_erf_ints/map_integrals_erf.irp.f rename to src/mo_two_e_ints/map_integrals_erf.irp.f diff --git a/src/mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f b/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f similarity index 100% rename from src/mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f rename to src/mo_two_e_ints/mo_bi_integrals_erf.irp.f diff --git a/src/mo_two_e_erf_ints/routines_save_integrals_erf.irp.f b/src/mo_two_e_ints/routines_save_integrals_erf.irp.f similarity index 100% rename from src/mo_two_e_erf_ints/routines_save_integrals_erf.irp.f rename to src/mo_two_e_ints/routines_save_integrals_erf.irp.f diff --git a/src/tools/NEED b/src/tools/NEED index 0f4e17b0..ea465e92 100644 --- a/src/tools/NEED +++ b/src/tools/NEED @@ -1,5 +1,4 @@ fci -mo_two_e_erf_ints aux_quantities hartree_fock two_body_rdm