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@ -34,21 +34,9 @@ doc: If True, export two-electron integrals in AO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_ao_two_e_ints_cholesky]
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type: logical
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doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_mo_two_e_ints]
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type: logical
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doc: If True, export two-electron integrals in MO basis
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interface: ezfio, ocaml, provider
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default: False
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[export_mo_two_e_ints_cholesky]
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type: logical
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doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
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interface: ezfio, ocaml, provider
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default: False
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@ -319,47 +319,6 @@ subroutine export_trexio
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end if
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end if
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! Two-e AO integrals - Cholesky
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! -----------------------------
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integer(4) :: chol_index(3,BUFSIZE)
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double precision :: chol_buffer(BUFSIZE)
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if (export_ao_two_e_ints_cholesky) then
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print *, 'AO two-e integrals Cholesky'
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rc = trexio_write_ao_2e_int_eri_cholesky_num(f, cholesky_ao_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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icount = 0_8
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offset = 0_8
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do k=1,cholesky_ao_num
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do j=1,ao_num
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do i=1,ao_num
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integral = cholesky_ao(i,j,k)
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if (integral == 0.d0) cycle
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icount += 1_8
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chol_buffer(icount) = integral
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chol_index(1,icount) = i
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chol_index(2,icount) = j
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chol_index(3,icount) = k
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if (icount == BUFSIZE) then
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rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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offset += icount
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icount = 0_8
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end if
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end do
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end do
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end do
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if (icount > 0_8) then
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rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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end if
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! Molecular orbitals
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! ------------------
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@ -445,42 +404,6 @@ subroutine export_trexio
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end if
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end if
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! Two-e MO integrals - Cholesky
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! -----------------------------
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if (export_mo_two_e_ints_cholesky) then
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print *, 'MO two-e integrals Cholesky'
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rc = trexio_write_mo_2e_int_eri_cholesky_num(f, cholesky_ao_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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icount = 0_8
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offset = 0_8
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do k=1,cholesky_ao_num
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do j=1,mo_num
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do i=1,mo_num
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integral = cholesky_mo(i,j,k)
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if (integral == 0.d0) cycle
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icount += 1_8
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chol_buffer(icount) = integral
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chol_index(1,icount) = i
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chol_index(2,icount) = j
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chol_index(3,icount) = k
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if (icount == BUFSIZE) then
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rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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offset += icount
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icount = 0_8
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end if
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end do
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end do
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end do
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if (icount > 0_8) then
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rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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end if
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! One-e RDM
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@ -16,7 +16,7 @@ scripts_list="qp_import_trexio.py"
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# ${QP_ROOT}/scripts/ directory.
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for i in $scripts_list
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do
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find ${QP_ROOT}/scripts/$i -type l -delete 2> /dev/null
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find ${QP_ROOT}/scripts/$i -type l -delete
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done
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# Create symlink in scripts
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