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mo ints ezfio

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This commit is contained in:
Kevin Gasperich 2020-01-28 16:41:22 -06:00
parent 648e157db9
commit 92c2a3961e
1 changed files with 24 additions and 0 deletions
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src/mo_one_e_ints/EZFIO.cfg
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@ -4,6 +4,12 @@ doc: Nucleus-electron integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num) size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio interface: ezfio
[mo_integrals_e_n_imag]
type: double precision
doc: Imaginary part of the nucleus-electron integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio
[io_mo_integrals_e_n] [io_mo_integrals_e_n]
type: Disk_access type: Disk_access
doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
@ -17,6 +23,12 @@ doc: Kinetic energy integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num) size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio interface: ezfio
[mo_integrals_kinetic_imag]
type: double precision
doc: Imaginary part of the kinetic energy integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio
[io_mo_integrals_kinetic] [io_mo_integrals_kinetic]
type: Disk_access type: Disk_access
doc: Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
@ -31,6 +43,12 @@ doc: Pseudopotential integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num) size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio interface: ezfio
[mo_integrals_pseudo_imag]
type: double precision
doc: Imaginary part of the pseudopotential integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio
[io_mo_integrals_pseudo] [io_mo_integrals_pseudo]
type: Disk_access type: Disk_access
doc: Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
@ -43,6 +61,12 @@ doc: One-electron integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num) size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio interface: ezfio
[mo_one_e_integrals_imag]
type: double precision
doc: Imaginary part of the one-electron integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio
[io_mo_one_e_integrals] [io_mo_one_e_integrals]
type: Disk_access type: Disk_access
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]