mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'nofox' into 'develop'
FoX no longer the default (not sure how to do that in cmake) See merge request QEF/q-e!1909
This commit is contained in:
commit
9c3cbe5054
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@ -28,14 +28,14 @@ MODULE cp_restart_new
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USE io_global, ONLY : ionode, ionode_id, stdout
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USE mp, ONLY : mp_bcast
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USE matrix_inversion
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#if defined (__outfoxed)
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USE wxml
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USE dom, ONLY : Node, parseFile, item, getElementsByTagname, &
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#if defined (__fox)
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USE FoX_wxml
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USE FoX_dom, ONLY : Node, parseFile, item, getElementsByTagname, &
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hasAttribute, extractDataAttribute, &
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extractDataContent, destroy
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#else
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USE FoX_wxml
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USE FoX_dom, ONLY : Node, parseFile, item, getElementsByTagname, &
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USE wxml
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USE dom, ONLY : Node, parseFile, item, getElementsByTagname, &
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hasAttribute, extractDataAttribute, &
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extractDataContent, destroy
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#endif
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@ -606,7 +606,7 @@ is between bracket:\\
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\\
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and the following optional packages:\\
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\begin{tabular}{ll}
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\texttt{--with-fox} & Use official FoX library instead of built-in replacement (default:yes)\\
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\texttt{--with-fox} & Use official FoX library instead of built-in replacement (default:no)\\
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\texttt{--with-scalapack}& (yes$|$no$|$intel) Use scalapack if available. \\
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&Set to \texttt{intel} to use Intel MPI and BLACS (default: use OpenMPI)\\
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\texttt{--with-elpa-include}& Specify full path of ELPA include and modules
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@ -1,5 +1,5 @@
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MODULE fox_init_module
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#if ! defined(__outfoxed)
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#if defined(__fox)
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USE mp, ONLY: mp_bcast, mp_barrier
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USE io_global, ONLY: ionode, ionode_id
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USE mp_images, ONLY: intra_image_comm
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@ -12,7 +12,7 @@ PUBLIC :: fox_init
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CONTAINS
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SUBROUTINE fox_init()
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INTEGER :: errcodes(3)
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#if ! defined(__outfoxed)
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#if defined(__fox)
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IF (ionode) THEN
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call setup_io()
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errcodes(1) = io_err
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@ -12,10 +12,10 @@ MODULE qes_read_module
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!
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! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
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!
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#if defined (__outfoxed)
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USE dom
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#else
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#if defined (__fox)
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USE FoX_dom
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#else
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USE dom
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#endif
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USE qes_types_module
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!
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@ -14931,4 +14931,4 @@ MODULE qes_read_module
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END SUBROUTINE qes_read_rismlaue
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!
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!
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END MODULE qes_read_module
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END MODULE qes_read_module
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@ -11,10 +11,10 @@ MODULE qes_write_module
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!
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! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
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!
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#if defined (__outfoxed)
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USE wxml
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#else
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#if defined (__fox)
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USE FoX_wxml
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#else
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USE wxml
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#endif
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USE qes_types_module
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!
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@ -3542,4 +3542,4 @@ MODULE qes_write_module
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END SUBROUTINE qes_write_rismlaue
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!
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END MODULE qes_write_module
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END MODULE qes_write_module
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@ -30,18 +30,18 @@ MODULE qexsd_module
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USE qes_reset_module, ONLY : qes_reset
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USE qes_init_module, ONLY : qes_init
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!
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#if defined (__outfoxed)
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USE wxml, ONLY : xmlf_t, xml_OpenFile, xml_DeclareNamespace, &
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xml_NewElement, xml_addAttribute, xml_addComment,&
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xml_AddCharacters, xml_EndElement, xml_Close
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USE dom, ONLY : parseFile, item, getElementsByTagname, &
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destroy, nodeList, Node
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#else
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#if defined (__fox)
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USE FoX_wxml, ONLY : xmlf_t, xml_OpenFile, xml_DeclareNamespace, &
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xml_NewElement, xml_addAttribute, xml_addComment,&
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xml_AddCharacters, xml_EndElement, xml_Close
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USE FoX_dom, ONLY : parseFile, item, getElementsByTagname, &
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destroy, nodeList, Node
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#else
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USE wxml, ONLY : xmlf_t, xml_OpenFile, xml_DeclareNamespace, &
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xml_NewElement, xml_addAttribute, xml_addComment,&
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xml_AddCharacters, xml_EndElement, xml_Close
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USE dom, ONLY : parseFile, item, getElementsByTagname, &
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destroy, nodeList, Node
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#endif
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!
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IMPLICIT NONE
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@ -149,7 +149,7 @@ CONTAINS
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CALL qes_reset (parallel_info)
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IF ( check_file_exst(input_xml_schema_file) ) THEN
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CALL xml_addComment( XF = qexsd_xf, COMMENT= "")
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#if ! defined(__outfoxed)
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#if defined(__fox)
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CALL qexsd_cp_line_by_line(ounit ,input_xml_schema_file, spec_tag="input")
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#else
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CALL qexsd_cp_line_by_line(qexsd_xf%unit,input_xml_schema_file, spec_tag="input")
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@ -17,10 +17,10 @@ MODULE read_mol_module
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USE molecule_const, ONLY : RY_TO_KJMOLm1, RY_TO_KCALMOLm1, BOHRm3_TO_MOLCMm3, BOHRm3_TO_MOLLm1
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USE molecule_types, ONLY : molecule, deallocate_molecule
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USE upf_utils, ONLY : version_compare
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#if defined(__outfoxed)
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USE dom
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#else
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#if defined(__fox)
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USE FoX_dom
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#else
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USE dom
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#endif
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!
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IMPLICIT NONE
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@ -13,12 +13,12 @@ MODULE xml_io_rism
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! ... this module contains subroutines used to read and write
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! ... 1D- and 3D-RISM data in XML format
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!
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#if defined(__outfoxed)
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USE dom
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USE wxml
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#else
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#if defined(__fox)
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USE FoX_dom
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USE FoX_wxml
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#else
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USE dom
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USE wxml
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#endif
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USE constants, ONLY : eps8
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USE fft_types, ONLY : fft_type_descriptor
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@ -44,11 +44,11 @@ subroutine read_xml_input ()
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!
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use qes_read_module, ONLY : qes_read
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use qes_types_module, ONLY : band_structure_type, atomic_structure_type, symmetries_type, basis_set_type
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#if defined (__outfoxed)
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USE dom, ONLY : parseFile, node, item, getElementsByTagname, &
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#if defined (__fox)
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USE FoX_dom, ONLY : parseFile, node, item, getElementsByTagname, &
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destroy
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#else
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USE FoX_dom, ONLY : parseFile, node, item, getElementsByTagname, &
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USE dom, ONLY : parseFile, node, item, getElementsByTagname, &
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destroy
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#endif
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use input_parameters, ONLY : nkstot
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@ -19,12 +19,12 @@ MODULE vasp_xml
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! vasp_readschema_* read variables into internal varables
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!
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USE kinds, ONLY : DP
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#if defined (__outfoxed)
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USE dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
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#if defined (__fox)
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USE FoX_dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
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nodeList, Node, getLength, getTagName, hasAttribute, &
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extractDataContent, extractDataAttribute
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#else
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USE FoX_dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
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USE dom, ONLY : parseFile, item, getElementsByTagname, destroy, &
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nodeList, Node, getLength, getTagName, hasAttribute, &
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extractDataContent, extractDataAttribute
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#endif
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@ -62,6 +62,7 @@ Libraries:
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(obsolete?)
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__SX6 Use MathKeisan libraries for NEC SX machines
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ASL, MICRO SX-6 specific libraries (obsolescent)
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__fox Use true FoX library instead of built-in replacement
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Signals:
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__PTRACE Enable traceback
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@ -665,6 +665,7 @@ mpi_libs
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mass_line
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mass_libs
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foxlibs
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foxmods
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extfox
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libxc_line
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LIBS_LIBXC
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@ -1444,7 +1445,7 @@ Optional Packages:
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--with-libxc-include=DIR
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Directory where libxc Fortran headers were
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installed.
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--with-fox use FoX library (default: yes)
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--with-fox use FoX library (default: no)
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--with-scalapack (yes|no|intel) Use scalapack if available. Set to
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"intel" to use Intel MPI and blacs (default: use
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openMPI)
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@ -5901,25 +5902,27 @@ fi
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# Check whether --with-fox was given.
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if test "${with_fox+set}" = set; then :
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withval=$with_fox; if test "$withval" = "no" ; then
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with_fox=0
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else
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withval=$with_fox; if test "$withval" = "yes" ; then
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with_fox=1
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else
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with_fox=0
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fi
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else
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with_fox=1
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with_fox=0
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fi
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# Use internal code for xml read/write
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if test "$with_fox" -eq 0 ; then
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try_dflags="$try_dflags -D__outfoxed"
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extfox=""
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foxmods=""
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foxlibs=""
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else
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extfox="libfox"
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foxmods="\$(MOD_FLAG)\$(TOPDIR)/FoX/finclude"
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foxlibs="-L\$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys "
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try_iflags="$try_iflags -I\$(TOPDIR)/FoX/finclude "
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try_dflags="$try_dflags -D__fox"
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fi
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@ -5928,6 +5931,7 @@ fi
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# Checking for IBM MASS library...
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@ -0,0 +1,33 @@
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# Copyright (C) 2022 Quantum ESPRESSO Foundation
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AC_DEFUN([X_AC_QE_FOX], [
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AC_ARG_WITH(fox,
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[AS_HELP_STRING([--with-fox],
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[use FoX library (default: no)])],
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[if test "$withval" = "yes" ; then
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with_fox=1
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else
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with_fox=0
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fi],
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[with_fox=0])
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# Use internal code for xml read/write
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if test "$with_fox" -eq 0 ; then
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extfox=""
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foxmods=""
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foxlibs=""
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else
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extfox="libfox"
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foxmods="\$(MOD_FLAG)\$(TOPDIR)/FoX/finclude"
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foxlibs="-L\$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys "
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try_iflags="$try_iflags -I\$(TOPDIR)/FoX/finclude "
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try_dflags="$try_dflags -D__fox"
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fi
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AC_SUBST(extfox)
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AC_SUBST(foxmods)
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AC_SUBST(foxlibs)
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]
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)
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@ -66,8 +66,7 @@ BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \
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$(MOD_FLAG)$(TOPDIR)/LAXlib \
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$(MOD_FLAG)$(TOPDIR)/UtilXlib \
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$(MOD_FLAG)$(TOPDIR)/MBD \
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$(MOD_FLAG)$(TOPDIR)/KS_Solvers \
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$(MOD_FLAG)$(TOPDIR)/FoX/finclude
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$(MOD_FLAG)$(TOPDIR)/KS_Solvers $(FOX_MOD)
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# If A depends upon B, A should come before B in the list below
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# (most compilers don't care but some don't resolve cross links)
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@ -160,6 +159,7 @@ HDF5_LIBS = @hdf5_libs@
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# FOX
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FOX = @extfox@
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FOX_MOD = @foxmods@
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FOX_LIB = @foxlibs@
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FOX_FLAGS = @foxflags@
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