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QuantumPackage/src/ao_one_e_ints/EZFIO.cfg

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Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
[ao_integrals_n_e]
Initial commit
2019-01-25 11:39:31 +01:00
type: double precision
doc: Nucleus-electron integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
[ao_integrals_n_e_complex]
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
type: double precision
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
doc: Complex nucleus-electron integrals in |AO| basis set
size: (2,ao_basis.ao_num,ao_basis.ao_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
starting kpts
2020-03-13 00:22:37 +01:00
[ao_integrals_n_e_kpts]
type: double precision
doc: Complex nucleus-electron integrals in |AO| basis set
size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
[io_ao_integrals_n_e]
Initial commit
2019-01-25 11:39:31 +01:00
type: Disk_access
doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_kinetic]
type: double precision
doc: Kinetic energy integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
[ao_integrals_kinetic_complex]
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
type: double precision
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
doc: Complex kinetic energy integrals in |AO| basis set
size: (2,ao_basis.ao_num,ao_basis.ao_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
starting kpts
2020-03-13 00:22:37 +01:00
[ao_integrals_kinetic_kpts]
type: double precision
doc: Complex kinetic energy integrals in |AO| basis set
size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
Initial commit
2019-01-25 11:39:31 +01:00
[io_ao_integrals_kinetic]
type: Disk_access
doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_pseudo]
type: double precision
doc: Pseudopotential integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
[ao_integrals_pseudo_complex]
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
type: double precision
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
doc: Complex pseudopotential integrals in |AO| basis set
size: (2,ao_basis.ao_num,ao_basis.ao_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
starting kpts
2020-03-13 00:22:37 +01:00
[ao_integrals_pseudo_kpts]
type: double precision
doc: Complex pseudopotential integrals in |AO| basis set
size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
Initial commit
2019-01-25 11:39:31 +01:00
[io_ao_integrals_pseudo]
type: Disk_access
doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_overlap]
type: double precision
doc: Overlap integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
[ao_integrals_overlap_complex]
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
type: double precision
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
doc: Complex overlap integrals in |AO| basis set
size: (2,ao_basis.ao_num,ao_basis.ao_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
starting kpts
2020-03-13 00:22:37 +01:00
[ao_integrals_overlap_kpts]
type: double precision
doc: Complex overlap integrals in |AO| basis set
size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
Initial commit
2019-01-25 11:39:31 +01:00
[io_ao_integrals_overlap]
type: Disk_access
doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_one_e_integrals]
type: double precision
doc: Combined integrals in |AO| basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
[ao_one_e_integrals_complex]
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
type: double precision
significant restructuring of complex int parts instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
2020-02-12 23:34:32 +01:00
doc: Complex combined integrals in |AO| basis set
size: (2,ao_basis.ao_num,ao_basis.ao_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
starting kpts
2020-03-13 00:22:37 +01:00
[ao_one_e_integrals_kpts]
type: double precision
doc: Complex combined integrals in |AO| basis set
size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
interface: ezfio
Initial commit
2019-01-25 11:39:31 +01:00
[io_ao_one_e_integrals]
type: Disk_access
doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
Moved lin_dep_cutoff
2020-06-04 18:27:44 +02:00
[lin_dep_cutoff]
type: Threshold
doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
interface: ezfio,provider,ocaml
default: 1.e-6
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