Remove imports without "only"

jubich · Dec 18, 2024 · ac1a8b2 · ac1a8b2
1 parent 4bf03e5
commit ac1a8b2
Show file tree

Hide file tree

Showing 44 changed files with 277 additions and 217 deletions.
diff --git a/app/misc/skderivs/skderivs.F90 b/app/misc/skderivs/skderivs.F90
@@ -9,22 +9,23 @@
 
 !> Calculates the first and second derivatives of matrix elements
 program skderivs
-  use dftbp_common_accuracy
-  use dftbp_common_constants
+  use dftbp_common_accuracy, only : dp, lc
+  use dftbp_common_constants, only : maxL, shellNames
+  use dftbp_common_file, only : closeFile, openFile, TFileDescr
   use dftbp_common_globalenv, only : stdOut
-  use dftbp_common_file, only : TFileDescr, openFile, closeFile
-  use dftbp_dftb_slakoeqgrid
-  use dftbp_io_charmanip
-  use dftbp_io_hsdparser, only : parseHSD, dumpHSD, getNodeHSDName
-  use dftbp_io_hsdutils
-  use dftbp_io_hsdutils2
-  use dftbp_io_message
-  use dftbp_type_linkedlist
-  use dftbp_type_oldskdata
+  use dftbp_dftb_slakoeqgrid, only : getNIntegrals, getSKIntegrals, init, skEqGridNew, skEqGridOld,&
+      & TSlakoEqGrid
+  use dftbp_io_charmanip, only : i2c, unquote
+  use dftbp_io_hsdparser, only : dumpHSD, getNodeHSDName, parseHSD
+  use dftbp_io_hsdutils, only : detailedError, getChild, getChildValue
+  use dftbp_io_hsdutils2, only : warnUnprocessedNodes
+  use dftbp_type_linkedlist, only : append, asArray, init, intoArray, len, TListInt, TListIntR1
+  use dftbp_type_oldskdata, only : readFromFile, TOldSKData
 #:if WITH_MPI
   use dftbp_common_mpienv
 #:endif
-  use xmlf90_flib_dom
+  use dftbp_extlibs_xmlf90, only : append_to_string, assignment(=), char, fNode, resize_string,&
+      & string
 implicit none
 
 

diff --git a/app/misc/slakovalue/integvalue.F90 b/app/misc/slakovalue/integvalue.F90
@@ -8,11 +8,11 @@
 !> Reads a spline repulsive from an SK-table and returns its value and its first
 !! and second derivatives.
 program integvalue
-  use dftbp_common_accuracy
+  use dftbp_common_accuracy, only : dp, lc
   use dftbp_common_globalenv, only : stdOut
-  use dftbp_dftb_slakoeqgrid
-  use dftbp_io_message
-  use dftbp_type_oldskdata
+  use dftbp_dftb_slakoeqgrid, only : getCutoff, getSKIntegrals, init, skEqGridNew, TSlakoEqGrid
+  use dftbp_io_message, only : error
+  use dftbp_type_oldskdata, only : readFromFile, TOldSKData
   implicit none
 
   integer, parameter :: nSKInter = 20

diff --git a/app/phonons/initphonons.F90 b/app/phonons/initphonons.F90
@@ -8,29 +8,32 @@
 #:include 'common.fypp'
 
 module phonons_initphonons
-  use dftbp_common_accuracy
-  use dftbp_common_atomicmass
-  use dftbp_common_constants
-  use dftbp_common_environment
-  use dftbp_common_file, only : TFileDescr, closeFile, openFile
-  use dftbp_common_globalenv
+  use dftbp_common_accuracy, only : dp, lc, mc
+  use dftbp_common_atomicmass, only : getAtomicMass
+  use dftbp_common_constants, only : amu__au
+  use dftbp_common_environment, only : TEnvironment
+  use dftbp_common_file, only : closeFile, openFile, TFileDescr
+  use dftbp_common_globalenv, only : stdOut, tIoProc
   use dftbp_common_status, only : TStatus
-  use dftbp_common_unitconversion
-  use dftbp_dftb_periodic
-  use dftbp_io_charmanip
-  use dftbp_io_hsdparser, only : parseHSD, dumpHSD
-  use dftbp_io_hsdutils
-  use dftbp_io_hsdutils2
-  use dftbp_io_message
-  use dftbp_io_tokenreader
-  use dftbp_io_xmlutils
-  use dftbp_math_simplealgebra
-  use dftbp_transport_negfvars
-  use dftbp_type_linkedlist
-  use dftbp_type_oldskdata
-  use dftbp_type_typegeometryhsd
-  use dftbp_type_wrappedintr
-  use xmlf90_flib_dom
+  use dftbp_common_unitconversion, only : energyUnits, lengthUnits
+  use dftbp_dftb_periodic, only : getCellTranslations, getNrOfNeighboursForAll, getSuperSampling,&
+      & TNeighbourList, TNeighbourlist_init, updateNeighbourList
+  use dftbp_extlibs_xmlf90, only : assignment(=), char, destroyNodeList, fnode, fnodelist, getItem1,&
+      & getLength, getNodeName, string, textNodeName
+  use dftbp_io_charmanip, only : i2c, tolower, unquote
+  use dftbp_io_hsdparser, only : dumpHSD, parseHSD
+  use dftbp_io_hsdutils, only : detailedError, getChild, getChildren, getChildValue,&
+      & getFirstTextChild, getSelectedAtomIndices, getSelectedIndices, setChild, setChildValue
+  use dftbp_io_hsdutils2, only : convertUnitHsd, setUnprocessed, warnUnprocessedNodes
+  use dftbp_io_message, only : error
+  use dftbp_io_tokenreader, only : getNextToken
+  use dftbp_math_simplealgebra, only : determinant33
+  use dftbp_transport_negfvars, only : ContactInfo, TNEGFtundos, TTransPar
+  use dftbp_type_linkedlist, only : append, asArray, asVector, destruct, get, init, len,&
+      & TListCharLc, TListInt, TListIntR1, TListReal, TListRealR1, TListString
+  use dftbp_type_oldskdata, only : readFromFile, TOldSKData
+  use dftbp_type_typegeometryhsd, only : readTGeometryGen, readTGeometryHSD, TGeometry
+  use dftbp_type_wrappedintr, only : TWrappedInt1
   implicit none
   private
 

diff --git a/app/phonons/libnegfint.F90 b/app/phonons/libnegfint.F90
@@ -26,25 +26,26 @@
 #:include "common.fypp"
 
 module phonons_libnegfint
-  use dftbp_common_accuracy
-  use dftbp_common_environment
-  use dftbp_common_file, only : TFileDescr, closeFile, openFile
+  use phonons_initphonons, only : modeEnum, TempMax, TempMin, TempStep
+  use dftbp_common_accuracy, only : dp
+  use dftbp_common_environment, only : TEnvironment
+  use dftbp_common_file, only : closeFile, openFile, TFileDescr
   use dftbp_common_globalenv, only : stdOut, tIoProc
-  use dftbp_extlibs_negf, only : getel, lnParams, pass_DM, Tnegf, kb, units, convertHeatCurrent,&
-      & convertHeatConductance, z_CSR, z_DNS, READ_SGF, COMP_SGF, COMPSAVE_SGF, DELTA_SQ, DELTA_W,&
-      & DELTA_MINGO, associate_lead_currents, associate_ldos, associate_transmission,&
-      & compute_phonon_current, thermal_conductance, create, create_scratch, destroy,&
-      & set_readoldDMsgf, destroy_matrices, destroy_negf, get_params, init_contacts, init_ldos,&
-      & init_negf, init_structure, pass_hs, set_bp_dephasing, set_scratch, set_drop,&
-      & set_elph_block_dephasing, set_elph_dephasing, set_elph_s_dephasing, set_ldos_indexes,&
-      & set_tun_indexes, set_params, writememinfo, writepeakinfo, dns2csr, csr2dns, nzdrop, printcsr
-  use phonons_initphonons, only : TempMin, TempMax, TempStep, modeEnum
-  use dftbp_io_message
-  use dftbp_transport_matconv
-  use dftbp_transport_negfvars
+  use dftbp_extlibs_negf, only : associate_ldos, associate_lead_currents, associate_transmission,&
+      & COMP_SGF, COMPSAVE_SGF, compute_phonon_current, convertHeatConductance, convertHeatCurrent,&
+      & create, create_scratch, csr2dns, DELTA_MINGO, DELTA_SQ, DELTA_W, destroy, destroy_matrices,&
+      & destroy_negf, dns2csr, get_params, getel, init_contacts, init_ldos, init_negf,&
+      & init_structure, kb, lnParams, nzdrop, pass_DM, pass_hs, printcsr, READ_SGF,&
+      & set_bp_dephasing, set_drop, set_elph_block_dephasing, set_elph_dephasing,&
+      & set_elph_s_dephasing, set_ldos_indexes, set_params, set_readoldDMsgf, set_scratch,&
+      & set_tun_indexes, thermal_conductance, Tnegf, units, writememinfo, writepeakinfo, z_CSR,&
+      & z_DNS
+  use dftbp_io_message, only : error
+  use dftbp_transport_matconv, only : destruct
+  use dftbp_transport_negfvars, only : TNEGFTunDos, TTranspar
   use dftbp_type_commontypes, only : TOrbitals
 #:if WITH_MPI
-  use dftbp_extlibs_mpifx
+  use dftbp_extlibs_mpifx, only : MPI_SUM, mpifx_comm, mpifx_reduceip
   use dftbp_extlibs_negf, only : negf_mpi_init
 #:endif
   implicit none

diff --git a/app/phonons/phonons.F90 b/app/phonons/phonons.F90
@@ -8,19 +8,21 @@
 #:include 'common.fypp'
 
 program phonons
+  use phonons_initphonons, only : atomicMasses, autotestTag, destructProgramVariables, dynMatrix,&
+      & geo, img2CentCell, iMovedAtoms, initProgramVariables, kPoint, modesToPlot, nAtomUnitCell,&
+      & nCells, nCycles, neighbourList, nKPoints, nModesToPlot, nMovedAtom, nNeighbour, nSteps,&
+      & outputUnits, selTypeModes, tAnimateModes, tCompModes, tPhonDispersion, tPlotModes, transpar,&
+      & tTransport, tundos, tWriteTagged, tXmakeMol
+  use phonons_libnegfint, only : calc_phonon_current, init_tun_proj, negf_init, negf_init_str
   use dftbp_common_accuracy, only : dp, lc
-  use dftbp_common_constants, only : Hartree__cm, Bohr__AA, Hartree__J, Hartree__eV, hbar, pi
-  use dftbp_common_environment
+  use dftbp_common_constants, only : Bohr__AA, Hartree__cm, Hartree__eV, Hartree__J, hbar, pi
+  use dftbp_common_environment, only : TEnvironment, TEnvironment_init
   use dftbp_common_file, only : closeFile, openFile, TFileDescr
-  use dftbp_common_globalenv
-  use phonons_initphonons
-  use dftbp_io_message
-  use dftbp_io_taggedoutput
+  use dftbp_common_globalenv, only : destructGlobalEnv, initGlobalEnv, stdOut, tIOProc
+  use dftbp_io_message, only : error
+  use dftbp_io_taggedoutput, only : TTaggedWriter, TTaggedWriter_init
   use dftbp_math_eigensolver, only : heev
   use dftbp_math_simplealgebra, only : invert33
-  use dftbp_type_typegeometry
-  use phonons_libnegfint
-  use ln_structure
   implicit none
 
   type(TEnvironment) :: env

diff --git a/app/transporttools/helpsetupgeom.F90 b/app/transporttools/helpsetupgeom.F90
@@ -6,18 +6,17 @@
 !--------------------------------------------------------------------------------------------------!
 
 module transporttools_helpsetupgeom
-  use dftbp_common_accuracy
-  use dftbp_common_constants
-  use dftbp_common_globalenv
-  use dftbp_common_file, only : TFileDescr, openFile, closeFile
-  use dftbp_io_message
-  use dftbp_math_f08math
-  use dftbp_math_simplealgebra
-  use dftbp_math_sorting
+  use dftbp_common_accuracy, only : dp, lc
+  use dftbp_common_constants, only : Bohr__AA
+  use dftbp_common_file, only : closeFile, openFile, TFileDescr
+  use dftbp_common_globalenv, only : stdOut
+  use dftbp_io_message, only : error, warning
+  use dftbp_math_simplealgebra, only : cross3
+  use dftbp_math_sorting, only : index_heap_sort
   use dftbp_transport_negfvars, only : contactInfo
-  use dftbp_type_linkedlist
-  use dftbp_type_typegeometry
-  use dftbp_type_wrappedintr
+  use dftbp_type_linkedlist, only : append, asArray, destruct, get, init, len, TListInt, TListIntR1
+  use dftbp_type_typegeometry, only : TGeometry
+  use dftbp_type_wrappedintr, only : TWrappedInt1
   implicit none
 
   private

diff --git a/app/transporttools/inputdata.F90 b/app/transporttools/inputdata.F90
@@ -9,14 +9,8 @@
 
 !> Contains data type representing the input data for setupgeom
 module transporttools_inputdata
-  use dftbp_common_accuracy
-  use dftbp_io_message
-  use dftbp_transport_negfvars
-  use dftbp_type_commontypes
-  use dftbp_type_linkedlist
-  use dftbp_type_typegeometry
-  use dftbp_type_wrappedintr
-
+  use dftbp_transport_negfvars, only : TTransPar
+  use dftbp_type_typegeometry, only : TGeometry
   implicit none
   private
 

diff --git a/app/transporttools/setupgeom.F90 b/app/transporttools/setupgeom.F90
@@ -8,15 +8,15 @@
 #:include 'common.fypp'
 
 program setupgeom
-  use dftbp_common_globalenv
-  use dftbp_common_release, only : releaseYear
-  use dftbp_io_formatout, only : printDftbHeader
   use transporttools_inputdata, only : TInputData
   use transporttools_parser, only : parseHsdInput
+  use dftbp_common_globalenv, only : destructGlobalEnv, initGlobalEnv
+  use dftbp_common_release, only : releaseYear
+  use dftbp_io_formatout, only : printDftbHeader
 #:if WITH_MPI
-  use mpi, only : MPI_THREAD_FUNNELED, MPI_COMM_WORLD
+  use mpi, only : MPI_COMM_WORLD, MPI_THREAD_FUNNELED
   use dftbp_common_mpienv, only : TMpiEnv, TMpiEnv_init
-  use dftbp_extlibs_mpifx, only : mpifx_init_thread, mpifx_finalize
+  use dftbp_extlibs_mpifx, only : mpifx_finalize, mpifx_init_thread
 #:endif
   implicit none
 

diff --git a/src/dftbp/api/mm/capi.F90 b/src/dftbp/api/mm/capi.F90
@@ -7,16 +7,17 @@
 
 !> Contains the C-API of DFTB+.
 module dftbp_capi
-  use, intrinsic :: iso_c_binding
-  use, intrinsic :: iso_fortran_env
+  use, intrinsic :: iso_c_binding, only : c_associated, c_bool, c_char, c_double, c_f_pointer,&
+      & c_f_procpointer, c_funptr, c_int, c_loc, c_null_char, c_null_ptr, c_ptr
+  use, intrinsic :: iso_fortran_env, only : output_unit
   use dftbp_common_accuracy, only : dp
-  use dftbp_common_file, only : TFileDescr, openFile
+  use dftbp_common_file, only : openFile, TFileDescr
   use dftbp_common_globalenv, only : instanceSafeBuild
-  use dftbp_dftbplus_qdepextpotgenc, only :&
-      & getExtPotIfaceC, getExtPotGradIfaceC, TQDepExtPotGenC, TQDepExtPotGenC_init
-  use dftbp_mmapi, only : TDftbPlus, TDftbPlus_init, TDftbPlus_destruct, TDftbPlusInput,&
-      & TDftbPlusAtomList
-  use dftbp_type_linkedlist, only : TListString, append, init, destruct
+  use dftbp_dftbplus_qdepextpotgenc, only : getExtPotGradIfaceC, getExtPotIfaceC, TQDepExtPotGenC,&
+      & TQDepExtPotGenC_init
+  use dftbp_mmapi, only : TDftbPlus, TDftbPlus_destruct, TDftbPlus_init, TDftbPlusAtomList,&
+      & TDftbPlusInput
+  use dftbp_type_linkedlist, only : append, destruct, init, TListString
   implicit none
   private
 

diff --git a/src/dftbp/api/mm/mmapi.F90 b/src/dftbp/api/mm/mmapi.F90
@@ -9,29 +9,29 @@
 
 !> Provides DFTB+ API for MM-type high level access
 module dftbp_mmapi
-  use iso_fortran_env, only : output_unit
+  use, intrinsic :: iso_fortran_env, only : output_unit
   use dftbp_common_accuracy, only : dp
   use dftbp_common_environment, only : TEnvironment, TEnvironment_init
-  use dftbp_common_file, only : TFileDescr, openFile, closeFile
-  use dftbp_common_globalenv, only : initGlobalEnv, destructGlobalEnv, instanceSafeBuild, withMpi
+  use dftbp_common_file, only : closeFile, openFile, TFileDescr
+  use dftbp_common_globalenv, only : destructGlobalEnv, initGlobalEnv, instanceSafeBuild, withMpi
   use dftbp_dftbplus_hsdhelpers, only : doPostParseJobs
-  use dftbp_dftbplus_initprogram, only: TDftbPlusMain
+  use dftbp_dftbplus_initprogram, only : TDftbPlusMain
   use dftbp_dftbplus_inputdata, only : TInputData
-  use dftbp_dftbplus_mainapi, only : doOneTdStep, checkSpeciesNames, nrOfAtoms, nrOfKPoints,&
-      & setExternalPotential, getTdForces, setTdCoordsAndVelos, setTdElectricField,&
-      & initializeTimeProp, finalizeTimeProp, updateDataDependentOnSpeciesOrdering,&
-      & getAtomicMasses, getGrossCharges, getCM5Charges, getElStatPotential, getExtChargeGradients,&
-      & getStressTensor, getGradients, getEnergy, getCutOff, setQDepExtPotProxy,&
-      & setExternalCharges, setGeometry, setNeighbourList, getRefCharges, setRefCharges
-  use dftbp_dftbplus_parser, only : TParserFlags, rootTag, parseHsdTree, readHsdFile
+  use dftbp_dftbplus_mainapi, only : checkSpeciesNames, doOneTdStep, finalizeTimeProp,&
+      & getAtomicMasses, getCM5Charges, getCutOff, getElStatPotential, getEnergy,&
+      & getExtChargeGradients, getGradients, getGrossCharges, getRefCharges, getStressTensor,&
+      & getTdForces, initializeTimeProp, nrOfAtoms, nrOfKPoints, setExternalCharges,&
+      & setExternalPotential, setGeometry, setNeighbourList, setQDepExtPotProxy, setRefCharges,&
+      & setTdCoordsAndVelos, setTdElectricField, updateDataDependentOnSpeciesOrdering
+  use dftbp_dftbplus_parser, only : parseHsdTree, readHsdFile, rootTag, TParserFlags
   use dftbp_dftbplus_qdepextpotgen, only : TQDepExtPotGen, TQDepExtPotGenWrapper
   use dftbp_dftbplus_qdepextpotproxy, only : TQDepExtPotProxy, TQDepExtPotProxy_init
-  use dftbp_extlibs_xmlf90, only : fnode, createDocumentNode, createElement, appendChild,&
-      & destroyNode
+  use dftbp_extlibs_xmlf90, only : appendChild, createDocumentNode, createElement, destroyNode,&
+      & fnode
   use dftbp_io_charmanip, only : newline
   use dftbp_io_hsdutils, only : getChild
-  use dftbp_io_message, only: error
-  use dftbp_type_linkedlist, only : TListString, init, append, get, len, asArray
+  use dftbp_io_message, only : error
+  use dftbp_type_linkedlist, only : append, asArray, get, init, len, TListString
   use dftbp_type_typegeometry, only : TGeometry
   implicit none
   private

diff --git a/src/dftbp/api/mm/qdepextpotgenc.F90 b/src/dftbp/api/mm/qdepextpotgenc.F90
@@ -7,7 +7,7 @@
 
 !> Simplified C-interface with callbacks for population dependant external potential generators.
 module dftbp_dftbplus_qdepextpotgenc
-  use, intrinsic :: iso_c_binding
+  use, intrinsic :: iso_c_binding, only : c_double, c_ptr
   use dftbp_common_accuracy, only : dp
   use dftbp_dftbplus_qdepextpotgen, only : TQDepExtPotGen
   implicit none

diff --git a/src/dftbp/common/gpuenv.F90 b/src/dftbp/common/gpuenv.F90
@@ -10,7 +10,7 @@
 
 !> Information on any GPUs on the system
 module dftbp_common_gpuenv
-  use iso_c_binding, only :  c_int
+  use, intrinsic :: iso_c_binding, only : c_int
   use dftbp_common_globalenv, only : stdOut
   use dftbp_extlibs_magma, only : getGpusAvailable, getGpusRequested, gpusInit
   implicit none

diff --git a/src/dftbp/derivs/rotatedegen.F90 b/src/dftbp/derivs/rotatedegen.F90
@@ -15,11 +15,11 @@ module dftbp_derivs_rotatedegen
   use dftbp_common_status, only : TStatus
   use dftbp_math_eigensolver, only : heev
   use dftbp_math_qm, only : makeSimilarityTrans
-  use dftbp_type_wrappedintr, only : TwrappedReal2, TwrappedCmplx2
+  use dftbp_type_wrappedintr, only : TwrappedCmplx2, TwrappedReal2
 #:if WITH_SCALAPACK
   use dftbp_common_environment, only : TEnvironment
-  use dftbp_type_densedescr, only: TDenseDescr
-  use linecomm_module, only : linecomm
+  use dftbp_extlibs_scalapackfx, only : linecomm
+  use dftbp_type_densedescr, only : TDenseDescr
 #:endif
   implicit none
 

diff --git a/src/dftbp/dftb/dispmbd.F90 b/src/dftbp/dftb/dispmbd.F90
@@ -10,17 +10,17 @@
 
 !> MBD/TS dispersion model.
 module dftbp_dftb_dispmbd
-  use dftbp_common_accuracy, only: dp, mc, lc
-  use dftbp_common_constants, only: symbolToNumber
-  use dftbp_common_environment, only: TEnvironment
-  use dftbp_common_globalenv, only: stdOut
+  use dftbp_common_accuracy, only : dp, lc, mc
+  use dftbp_common_constants, only : symbolToNumber
+  use dftbp_common_environment, only : TEnvironment
+  use dftbp_common_globalenv, only : stdOut
   use dftbp_common_status, only : TStatus
-  use dftbp_dftb_dispiface, only: TDispersionIface
-  use dftbp_dftb_periodic, only: TNeighbourList
-  use dftbp_math_simplealgebra, only: determinant33
+  use dftbp_dftb_dispiface, only : TDispersionIface
+  use dftbp_dftb_periodic, only : TNeighbourList
+  use dftbp_extlibs_mbd, only : mbd_calc_t, TDispMbdInp
+  use dftbp_math_simplealgebra, only : determinant33
   use dftbp_type_commontypes, only : TOrbitals
-  use dftbp_type_typegeometry, only: TGeometry
-  use mbd, only: TDispMbdInp => mbd_input_t, mbd_calc_t
+  use dftbp_type_typegeometry, only : TGeometry
   implicit none
 
   private

diff --git a/src/dftbp/dftb/sccinit.F90 b/src/dftbp/dftb/sccinit.F90
@@ -10,15 +10,15 @@
 !> Module for initializing SCC part of the calculation.
 module dftbp_dftb_sccinit
   use dftbp_common_accuracy, only : dp, elecTolMax
-  use dftbp_common_file, only : TFileDescr, openFile, closeFile
+  use dftbp_common_file, only : closeFile, openFile, TFileDescr
   use dftbp_common_globalenv, only : stdOut
   use dftbp_common_status, only : TStatus
+  use dftbp_dftb_densitymatrix, only : TDensityMatrix
+  use dftbp_dftb_hybridxc, only : checkSupercellFoldingMatrix, hybridXcAlgo
+  use dftbp_dftb_periodic, only : getSuperSampling
   use dftbp_io_message, only : error
   use dftbp_type_commontypes, only : TOrbitals
   use dftbp_type_multipole, only : TMultipole
-  use dftbp_dftb_densitymatrix, onLy : TDensityMatrix
-  use dftbp_dftb_hybridxc, only : checkSupercellFoldingMatrix, hybridXcAlgo
-  use dftbp_dftb_periodic, only : getSuperSampling
   implicit none
 
   private