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Renamed disk_access_nuclear_repulsion
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@ -834,3 +834,4 @@ qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
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qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
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qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
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qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
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qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
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qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
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qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
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qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
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@ -6,9 +6,8 @@ All the one-electron integrals in the |AO| basis are here.
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The most important providers for usual quantum-chemistry calculation are:
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The most important providers for usual quantum-chemistry calculation are:
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* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
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* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis
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* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
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* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
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* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)
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* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis
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Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.
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@ -21,7 +21,7 @@ type: double precision
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size: (nuclei.nucl_num,3)
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size: (nuclei.nucl_num,3)
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interface: ezfio
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interface: ezfio
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[disk_access_nuclear_repulsion]
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[io_nuclear_repulsion]
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doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
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doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
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type: Disk_access
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type: Disk_access
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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END_DOC
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END_DOC
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PROVIDE mpi_master nucl_coord nucl_charge nucl_num
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PROVIDE mpi_master nucl_coord nucl_charge nucl_num
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if (disk_access_nuclear_repulsion.EQ.'Read') then
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if (io_nuclear_repulsion == 'Read') then
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logical :: has
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logical :: has
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if (mpi_master) then
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if (mpi_master) then
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@ -194,7 +194,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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call write_time(6)
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call write_time(6)
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call write_double(6,nuclear_repulsion,'Nuclear repulsion energy')
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call write_double(6,nuclear_repulsion,'Nuclear repulsion energy')
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if (disk_access_nuclear_repulsion.EQ.'Write') then
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if (io_nuclear_repulsion == 'Write') then
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if (mpi_master) then
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if (mpi_master) then
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call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
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call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
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endif
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endif
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