unit_test_helper_fcidumps Module


Uses


Interfaces

public interface RandomFcidumpWriter_t

  • private pure function construct_RandomFciDumpWriter_t(n_spat_orbs, nI, sparse, sparseT, filepath, uhf, hermitian) result(res)

    Arguments

    Type IntentOptional Attributes Name
    integer, intent(in) :: n_spat_orbs
    integer, intent(in) :: nI(:)
    real(kind=dp), intent(in) :: sparse
    real(kind=dp), intent(in) :: sparseT
    character(len=*), intent(in), optional :: filepath
    logical, intent(in), optional :: uhf
    logical, intent(in), optional :: hermitian

    Return Value class(RandomFcidumpWriter_t), allocatable

  • private pure function construct_GAS_RandomFciDumpWriter_t(GAS_spec, nI, sparse, sparseT, filepath, uhf, hermitian) result(res)

    Arguments

    Type IntentOptional Attributes Name
    class(GASSpec_t), intent(in) :: GAS_spec
    integer, intent(in) :: nI(:)
    real(kind=dp), intent(in) :: sparse
    real(kind=dp), intent(in) :: sparseT
    character(len=*), intent(in), optional :: filepath
    logical, intent(in), optional :: uhf
    logical, intent(in), optional :: hermitian

    Return Value class(RandomFcidumpWriter_t), allocatable


Abstract Interfaces

abstract interface

  • private subroutine to_unit_writer_t(this, iunit)

    Arguments

    Type IntentOptional Attributes Name
    class(Writer_t), intent(in) :: this
    integer, intent(in) :: iunit

Derived Types

type, public, abstract ::  Writer_t

Components

Type Visibility Attributes Name Initial
character(len=512), public :: filepath

Type-Bound Procedures

procedure, public :: write
procedure(to_unit_writer_t), public, deferred :: write_to_unit

type, public, abstract, extends(Writer_t) ::  InputWriter_t

Components

Type Visibility Attributes Name Initial
character(len=512), public :: filepath

Type-Bound Procedures

procedure, public :: write
procedure(to_unit_writer_t), public, deferred :: write_to_unit

type, public, abstract, extends(Writer_t) ::  FciDumpWriter_t

Components

Type Visibility Attributes Name Initial
character(len=512), public :: filepath

Type-Bound Procedures

procedure, public :: write
procedure(to_unit_writer_t), public, deferred :: write_to_unit

type, public, extends(FciDumpWriter_t) ::  RandomFcidumpWriter_t

Components

Type Visibility Attributes Name Initial
character(len=512), public :: filepath
integer, public :: n_el
integer, public :: n_spat_orb
real(kind=dp), public :: sparse
real(kind=dp), public :: sparseT
type(SpinProj_t), public :: total_ms
logical, public :: uhf
logical, public :: hermitian

Constructor

private pure function construct_RandomFciDumpWriter_t (n_spat_orbs, nI, sparse, sparseT, filepath, uhf, hermitian)
private pure function construct_GAS_RandomFciDumpWriter_t (GAS_spec, nI, sparse, sparseT, filepath, uhf, hermitian)

Type-Bound Procedures

procedure, public :: write
procedure, public :: write_to_unit => RandomFcidumpWriter_t_write

type, public, extends(FciDumpWriter_t) ::  BenzeneDimerFciDumpWriter_t

Components

Type Visibility Attributes Name Initial
character(len=512), public :: filepath

Type-Bound Procedures

procedure, public :: write
procedure, public :: write_to_unit => BenzeneDimerFciDumpWriter_t_write_to_unit

type, public, extends(FciDumpWriter_t) ::  HeFciDumpWriter_t

Components

Type Visibility Attributes Name Initial
character(len=512), public :: filepath

Type-Bound Procedures

procedure, public :: write
procedure, public :: write_to_unit => HeFciDumpWriter_t_write_to_unit

Functions

private pure function construct_RandomFciDumpWriter_t(n_spat_orbs, nI, sparse, sparseT, filepath, uhf, hermitian) result(res)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: n_spat_orbs
integer, intent(in) :: nI(:)
real(kind=dp), intent(in) :: sparse
real(kind=dp), intent(in) :: sparseT
character(len=*), intent(in), optional :: filepath
logical, intent(in), optional :: uhf
logical, intent(in), optional :: hermitian

Return Value class(RandomFcidumpWriter_t), allocatable

private pure function construct_GAS_RandomFciDumpWriter_t(GAS_spec, nI, sparse, sparseT, filepath, uhf, hermitian) result(res)

Arguments

Type IntentOptional Attributes Name
class(GASSpec_t), intent(in) :: GAS_spec
integer, intent(in) :: nI(:)
real(kind=dp), intent(in) :: sparse
real(kind=dp), intent(in) :: sparseT
character(len=*), intent(in), optional :: filepath
logical, intent(in), optional :: uhf
logical, intent(in), optional :: hermitian

Return Value class(RandomFcidumpWriter_t), allocatable


Subroutines

private subroutine RandomFcidumpWriter_t_write(this, iunit)

Arguments

Type IntentOptional Attributes Name
class(RandomFcidumpWriter_t), intent(in) :: this
integer, intent(in) :: iunit

private subroutine BenzeneDimerFciDumpWriter_t_write_to_unit(this, iunit)

Arguments

Type IntentOptional Attributes Name
class(BenzeneDimerFciDumpWriter_t), intent(in) :: this
integer, intent(in) :: iunit

private subroutine write(this)

Arguments

Type IntentOptional Attributes Name
class(Writer_t), intent(in) :: this

private subroutine generate_random_integrals(iunit, n_el, n_spat_orb, sparse, sparseT, total_ms, uhf, hermitian)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: iunit
integer, intent(in) :: n_el
integer, intent(in) :: n_spat_orb
real(kind=dp), intent(in) :: sparse
real(kind=dp), intent(in) :: sparseT
type(SpinProj_t), intent(in) :: total_ms
logical, intent(in), optional :: uhf

specify if the FCIDUMP is UHF specify if the FCIDUMP is hermitian

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logical, intent(in), optional :: hermitian

specify if the FCIDUMP is UHF specify if the FCIDUMP is hermitian

Read more…

public subroutine generate_uniform_integrals()

Arguments

None

private subroutine HeFciDumpWriter_t_write_to_unit(this, iunit)

Arguments

Type IntentOptional Attributes Name
class(HeFciDumpWriter_t), intent(in) :: this
integer, intent(in) :: iunit

private subroutine write_He_fcidump(unit_id)

FCIDUMP file for 1s and 2s orbital of He-atom.

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit_id