mirror of
https://github.com/LCPQ/quantum_package
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85 lines
2.4 KiB
Fortran
85 lines
2.4 KiB
Fortran
BEGIN_PROVIDER [ logical, read_ao_one_integrals ]
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&BEGIN_PROVIDER [ logical, read_mo_one_integrals ]
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&BEGIN_PROVIDER [ logical, write_ao_one_integrals ]
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&BEGIN_PROVIDER [ logical, write_mo_one_integrals ]
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BEGIN_DOC
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! One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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END_DOC
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implicit none
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if (disk_access_ao_one_integrals.EQ.'Read') then
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read_ao_one_integrals = .True.
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write_ao_one_integrals = .False.
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else if (disk_access_ao_one_integrals.EQ.'Write') then
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read_ao_one_integrals = .False.
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write_ao_one_integrals = .True.
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else if (disk_access_ao_one_integrals.EQ.'None') then
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read_ao_one_integrals = .False.
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write_ao_one_integrals = .False.
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else
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print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type'
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stop 1
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endif
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if (disk_access_mo_one_integrals.EQ.'Read') then
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read_mo_one_integrals = .True.
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write_mo_one_integrals = .False.
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else if (disk_access_mo_one_integrals.EQ.'Write') then
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read_mo_one_integrals = .False.
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write_mo_one_integrals = .True.
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else if (disk_access_mo_one_integrals.EQ.'None') then
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read_mo_one_integrals = .False.
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write_mo_one_integrals = .False.
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else
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print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type'
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stop 1
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endif
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END_PROVIDER
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subroutine write_one_e_integrals(filename, A, m, n)
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implicit none
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BEGIN_DOC
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! Write the 1-electron integrals stored in A(m,n) into file 'filename'
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END_DOC
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character(len=*), intent(in) :: filename
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integer, intent(in) :: m,n
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double precision, intent(in) :: A(m,n)
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integer :: iunit
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integer, external :: getUnitAndOpen
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character*(256) :: f
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iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'W' )
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write(iunit) A
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close(iunit)
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end
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subroutine read_one_e_integrals(filename, A, m, n)
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implicit none
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BEGIN_DOC
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! Read the 1-electron integrals into in A(m,n) from file 'filename'
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END_DOC
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character(len=*), intent(in) :: filename
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integer, intent(in) :: m,n
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double precision, intent(out) :: A(m,n)
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integer :: iunit
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integer, external :: getUnitAndOpen
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character*(256) :: f
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iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'R' )
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read(iunit) A
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close(iunit)
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end
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