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added kconserv array
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@ -37,3 +37,20 @@ type: logical
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doc: If true, the calculation uses periodic boundary conditions
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doc: If true, the calculation uses periodic boundary conditions
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interface: ezfio, provider, ocaml
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interface: ezfio, provider, ocaml
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default: false
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default: false
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[io_kconserv]
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doc: Read/Write kconserv array from/to disk [ Write | Read | None ]
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type: Disk_access
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interface: ezfio,provider,ocaml
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default: None
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[kpt_num]
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doc: Number of k-points
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type: integer
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interface: ezfio, provider
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[kconserv]
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type: integer
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doc: array containing information about k-point symmetry
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size: (nuclei.kpt_num,nuclei.kpt_num,nuclei.kpt_num)
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interface: ezfio
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26
src/nuclei/kconserv_complex.irp.f
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26
src/nuclei/kconserv_complex.irp.f
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@ -0,0 +1,26 @@
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BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
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implicit none
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BEGIN_DOC
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! Information about k-point symmetry
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!
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! for k-points I,J,K: kconserv(I,J,K) gives L such that
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! k_I + k_J = k_K + k_L
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! two-electron integrals of the form <ij|kx>
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! (where i,j,k have momentum k_I, k_J, k_K)
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! will only be nonzero if x has momentum k_L (as described above)
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!
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END_DOC
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integer :: i,j,k,l
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if (read_kconserv) then
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call ezfio_get_nuclei_kconserv(kconserv)
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print *, 'kconserv read from disk'
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else
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print*,'kconserv must be provided'
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stop -1
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endif
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if (write_kconserv) then
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call ezfio_set_nuclei_kconserv(kconserv)
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print *, 'kconserv written to disk'
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endif
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END_PROVIDER
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36
src/utils_periodic/import_kconserv.irp.f
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36
src/utils_periodic/import_kconserv.irp.f
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@ -0,0 +1,36 @@
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program import_kconserv
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PROVIDE ezfio_filename
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call run
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end
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subroutine run
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use map_module
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implicit none
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BEGIN_DOC
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! read kconserv in physicists' notation order <ij|kl>
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! if kconserv(i,j,k)=l, then <ij|kl> is allowed by symmetry
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! NOTE: pyscf stores this internally in the order of chemists' notation (ik|jl)
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END_DOC
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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integer, allocatable :: A(:,:,:)
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allocate(A(kpt_num,kpt_num,kpt_num))
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A = 0
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iunit = getunitandopen('kconserv','r')
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do
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read (iunit,*,end=10) i,j,k,l
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A(i,j,k) = l
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enddo
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10 continue
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close(iunit)
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call ezfio_set_nuclei_kconserv(A)
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call ezfio_set_nuclei_io_kconserv("Read")
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deallocate(A)
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end
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