From bf96d8c0c898cdffab2423eb39e470924659d960 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 23 Jul 2019 14:54:03 +0200 Subject: [PATCH] Renamed disk_access_nuclear_repulsion --- REPLACE | 1 + src/ao_one_e_ints/README.rst | 7 +++---- src/nuclei/EZFIO.cfg | 2 +- src/nuclei/nuclei.irp.f | 4 ++-- 4 files changed, 7 insertions(+), 7 deletions(-) diff --git a/REPLACE b/REPLACE index 10a53958..d0b6adce 100755 --- a/REPLACE +++ b/REPLACE @@ -834,3 +834,4 @@ qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe +qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion diff --git a/src/ao_one_e_ints/README.rst b/src/ao_one_e_ints/README.rst index bc8832c3..a87bdb17 100644 --- a/src/ao_one_e_ints/README.rst +++ b/src/ao_one_e_ints/README.rst @@ -6,9 +6,8 @@ All the one-electron integrals in the |AO| basis are here. The most important providers for usual quantum-chemistry calculation are: -* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`) -* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`) -* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`) +* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis +* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis +* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis -Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`. diff --git a/src/nuclei/EZFIO.cfg b/src/nuclei/EZFIO.cfg index 7bcbf013..ebdcfead 100644 --- a/src/nuclei/EZFIO.cfg +++ b/src/nuclei/EZFIO.cfg @@ -21,7 +21,7 @@ type: double precision size: (nuclei.nucl_num,3) interface: ezfio -[disk_access_nuclear_repulsion] +[io_nuclear_repulsion] doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ] type: Disk_access interface: ezfio,provider,ocaml diff --git a/src/nuclei/nuclei.irp.f b/src/nuclei/nuclei.irp.f index c797ff30..88ee24e8 100644 --- a/src/nuclei/nuclei.irp.f +++ b/src/nuclei/nuclei.irp.f @@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ] END_DOC PROVIDE mpi_master nucl_coord nucl_charge nucl_num - if (disk_access_nuclear_repulsion.EQ.'Read') then + if (io_nuclear_repulsion == 'Read') then logical :: has if (mpi_master) then @@ -194,7 +194,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ] call write_time(6) call write_double(6,nuclear_repulsion,'Nuclear repulsion energy') - if (disk_access_nuclear_repulsion.EQ.'Write') then + if (io_nuclear_repulsion == 'Write') then if (mpi_master) then call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion) endif