Remove imports without "only"

jubich · Feb 1, 2024 · b33de39 · b33de39
1 parent 13588bb
commit b33de39
Show file tree

Hide file tree

Showing 44 changed files with 184 additions and 111 deletions.
diff --git a/app/misc/skderivs/skderivs.F90 b/app/misc/skderivs/skderivs.F90
@@ -9,22 +9,24 @@
 
 !> 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_globalenv, only : stdOut
   use dftbp_common_file, only : TFileDescr, openFile, closeFile
-  use dftbp_dftb_slakoeqgrid
-  use dftbp_io_charmanip
+  use dftbp_dftb_slakoeqgrid, only : getNIntegrals, getSKIntegrals, init, skEqGridNew,&
+  & skEqGridOld, TSlakoEqGrid
+  use dftbp_io_charmanip, only : i2c, unquote
   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_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 : char, fNode, string, assignment(=), append_to_string,&
+  & resize_string
 implicit none
 
 

diff --git a/app/misc/slakovalue/integvalue.F90 b/app/misc/slakovalue/integvalue.F90
@@ -8,11 +8,12 @@
 !> 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_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 : TFileDescr, closeFile, openFile
-  use dftbp_common_globalenv
+  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_common_unitconversion, only : energyUnits, lengthUnits
+  use dftbp_dftb_periodic, only : getCellTranslations, getNrOfNeighboursForAll,&
+  & getSuperSampling, TNeighbourList, TNeighbourlist_init, updateNeighbourList
+  use dftbp_io_charmanip, only : i2c, tolower, unquote
   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_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
+  use dftbp_extlibs_xmlf90, only : char, fnode, fnodelist, getLength, string, textNodeName,&
+  & assignment(=), getNodeName, getItem1, destroyNodeList
   implicit none
   private
 

diff --git a/app/phonons/libnegfint.F90 b/app/phonons/libnegfint.F90
@@ -26,8 +26,8 @@
 #:include "common.fypp"
 
 module phonons_libnegfint
-  use dftbp_common_accuracy
-  use dftbp_common_environment
+  use dftbp_common_accuracy, only: dp
+  use dftbp_common_environment, only: TEnvironment
   use dftbp_common_file, only : TFileDescr, closeFile, openFile
   use dftbp_common_globalenv, only : stdOut, tIoProc
   use dftbp_extlibs_negf, only : getel, lnParams, pass_DM, Tnegf, kb, units, convertHeatCurrent,&
@@ -39,12 +39,12 @@ module phonons_libnegfint
       & 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_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: mpifx_comm, mpifx_reduceip, MPI_SUM
   use dftbp_extlibs_negf, only : negf_mpi_init
 #:endif
   implicit none

diff --git a/app/phonons/phonons.F90 b/app/phonons/phonons.F90
@@ -10,17 +10,20 @@
 program phonons
   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_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 phonons_initphonons, only : tTransport, tWriteTagged, geo, neighbourList,&
+  & modesToPlot, nCells, tPlotModes, tAnimateModes, tXmakeMol, tCompModes,&
+  & tPhonDispersion, nSteps, nMovedAtom, nModesToPlot, nCycles, iMovedAtoms,&
+  & outputUnits, nKPoints, nAtomUnitCell, autotestTag, nNeighbour, selTypeModes,&
+  & img2CentCell, kPoint, transpar, dynMatrix, tundos, atomicMasses, initProgramVariables,&
+  & destructProgramVariables
+  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
+  use phonons_libnegfint, only : calc_phonon_current, init_tun_proj, negf_init, negf_init_str
   implicit none
 
   type(TEnvironment) :: env

diff --git a/app/transporttools/helpsetupgeom.F90 b/app/transporttools/helpsetupgeom.F90
@@ -6,18 +6,18 @@
 !--------------------------------------------------------------------------------------------------!
 
 module transporttools_helpsetupgeom
-  use dftbp_common_accuracy
-  use dftbp_common_constants
-  use dftbp_common_globalenv
+  use dftbp_common_accuracy, only : dp, lc
+  use dftbp_common_constants, only : Bohr__AA
+  use dftbp_common_globalenv, only : stdOut
   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_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
@@ -8,7 +8,7 @@
 #:include 'common.fypp'
 
 program setupgeom
-  use dftbp_common_globalenv
+  use dftbp_common_globalenv, only: destructGlobalEnv, initGlobalEnv
   use dftbp_common_release, only : releaseYear
   use dftbp_io_formatout, only : printDftbHeader
   use transporttools_inputdata, only : TInputData

diff --git a/src/dftbp/api/mm/capi.F90 b/src/dftbp/api/mm/capi.F90
@@ -7,8 +7,9 @@
 
 !> 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_char, c_ptr, c_int, c_null_ptr, c_bool,&
+  & c_double, c_funptr, c_null_char, c_associated, c_loc, c_f_pointer, c_f_procpointer
+  use, intrinsic :: iso_fortran_env, only : output_unit
   use dftbp_common_accuracy, only : dp
   use dftbp_common_file, only : TFileDescr, openFile
   use dftbp_common_globalenv, only : instanceSafeBuild

diff --git a/src/dftbp/api/mm/mmapi.F90 b/src/dftbp/api/mm/mmapi.F90
@@ -9,7 +9,7 @@
 
 !> 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

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
   implicit none

diff --git a/src/dftbp/derivs/rotatedegen.F90 b/src/dftbp/derivs/rotatedegen.F90
@@ -19,7 +19,7 @@ module dftbp_derivs_rotatedegen
 #: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
 #:endif
   implicit none
 

diff --git a/src/dftbp/dftb/dispmbd.F90 b/src/dftbp/dftb/dispmbd.F90
@@ -20,7 +20,7 @@ module dftbp_dftb_dispmbd
   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_extlibs_mbd, only: TDispMbdInp, mbd_calc_t
   implicit none
 
   private

diff --git a/src/dftbp/dftb/sccinit.F90 b/src/dftbp/dftb/sccinit.F90
@@ -17,7 +17,7 @@ module dftbp_dftb_sccinit
   use dftbp_type_commontypes, only : TOrbitals
   use dftbp_type_multipole, only : TMultipole
   use dftbp_dftb_hybridxc, only : checkSupercellFoldingMatrix
-  use dftbp_dftb_densitymatrix, onLy : TDensityMatrix
+  use dftbp_dftb_densitymatrix, only : TDensityMatrix
   implicit none
 
   private

diff --git a/src/dftbp/dftbplus/mainio.F90 b/src/dftbp/dftbplus/mainio.F90
@@ -21,7 +21,7 @@ module dftbp_dftbplus_mainio
   use dftbp_common_file, only : TFileDescr, openFile, closeFile
   use dftbp_common_globalenv, only : stdOut, destructGlobalEnv, abortProgram
   use dftbp_common_status, only : TStatus
-  use dftbp_dftb_densitymatrix, onLy : TDensityMatrix
+  use dftbp_dftb_densitymatrix, only : TDensityMatrix
   use dftbp_dftb_determinants, only : TDftbDeterminants
   use dftbp_dftb_dispersions, only : TDispersionIface
   use dftbp_dftb_elecconstraints, only: TElecConstraint

diff --git a/src/dftbp/extlibs/CMakeLists.txt b/src/dftbp/extlibs/CMakeLists.txt
@@ -32,5 +32,9 @@ if(WITH_MAGMA)
     ${curdir}/magmac.c)
 endif()
 
+if(WITH_MBD)
+  list(APPEND sources-fpp ${curdir}/mbd.F90)
+endif()
+
 set(ALL-SOURCES-FPP ${ALL-SOURCES-FPP} ${sources-fpp} PARENT_SCOPE)
 set(ALL-SOURCES-C ${ALL-SOURCES-C} ${sources-c} PARENT_SCOPE)
diff --git a/src/dftbp/extlibs/arpack.F90 b/src/dftbp/extlibs/arpack.F90
@@ -14,7 +14,7 @@
 module dftbp_extlibs_arpack
   use dftbp_common_accuracy, only : rsp, rdp
 #:if not WITH_ARPACK
-  use dftbp_io_message
+  use dftbp_io_message, only : error
 #:endif
   implicit none
   private

diff --git a/src/dftbp/extlibs/elsiiface.F90 b/src/dftbp/extlibs/elsiiface.F90
@@ -13,9 +13,26 @@
 module dftbp_extlibs_elsiiface
   use dftbp_common_accuracy, only : dp
 #:if WITH_ELSI
-  use elsi
+  use elsi, only : elsi_ev_complex, elsi_ev_real, elsi_get_version, elsi_finalize,&
+  & elsi_reinit, elsi_init, elsi_set_mpi_global, elsi_set_sing_check, elsi_set_mpi,&
+  & elsi_set_csc_blk, elsi_set_zero_def, elsi_set_sparsity_mask, elsi_set_blacs,&
+  & elsi_init_rw, elsi_set_rw_blacs, elsi_set_rw_zero_def, elsi_get_datestamp,&
+  & elsi_set_elpa_solver, elsi_set_elpa_autotune, elsi_set_elpa_gpu,&
+  & elsi_set_omm_flavor, elsi_set_omm_n_elpa, elsi_set_omm_tol,&
+  & elsi_set_pexsi_np_per_pole, elsi_set_pexsi_mu_min, elsi_set_pexsi_mu_max,&
+  & elsi_set_pexsi_method, elsi_set_pexsi_n_pole, elsi_set_pexsi_n_mu,&
+  & elsi_set_pexsi_np_symbo, elsi_set_pexsi_delta_e, elsi_set_ntpoly_tol,&
+  & elsi_set_ntpoly_filter, elsi_set_ntpoly_method, elsi_set_spin, elsi_set_kpoint,&
+  & elsi_set_output, elsi_set_output_log, elsi_get_entropy, elsi_get_mu,&
+  & elsi_get_pexsi_mu_max, elsi_get_pexsi_mu_min, elsi_write_mat_real,&
+  & elsi_finalize_rw, elsi_dm_complex, elsi_write_mat_complex, elsi_set_mu_broaden_width,&
+  & elsi_set_mu_mp_order, elsi_set_mu_broaden_scheme, elsi_set_pexsi_temp,&
+  & elsi_set_csc, elsi_set_rw_csc, elsi_write_mat_complex_sparse, elsi_dm_complex_sparse,&
+  & elsi_get_edm_real_sparse, elsi_get_edm_real, elsi_set_rw_mpi, elsi_get_edm_complex,&
+  & elsi_get_edm_complex_sparse, elsi_dm_real, elsi_write_mat_real_sparse,&
+  & elsi_dm_real_sparse, elsi_rw_handle, elsi_handle
 #:else
-  use iso_c_binding, only : r8 => c_double, i4 => c_int32_t
+  use, intrinsic :: iso_c_binding, only : r8 => c_double, i4 => c_int32_t
   use dftbp_io_message, only : error
 #:endif
   implicit none

diff --git a/src/dftbp/extlibs/fsockets.F90 b/src/dftbp/extlibs/fsockets.F90
@@ -7,7 +7,8 @@
 
 !> Socket interface library
 module dftbp_extlibs_fsockets
-  use fsockets
+  use fsockets, only : writebuffer, readbuffer, close_socket, connect_inet_socket,&
+  & connect_unix_socket
   implicit none
 
 #:if WITH_SOCKETS

diff --git a/src/dftbp/extlibs/mbd.F90 b/src/dftbp/extlibs/mbd.F90
@@ -0,0 +1,16 @@
+!--------------------------------------------------------------------------------------------------!
+!  DFTB+: general package for performing fast atomistic simulations                                !
+!  Copyright (C) 2006 - 2024  DFTB+ developers group                                               !
+!                                                                                                  !
+!  See the LICENSE file for terms of usage and distribution.                                       !
+!--------------------------------------------------------------------------------------------------!
+
+!> Exporting the functionality we use from the library mbd.
+module dftbp_extlibs_mbd
+  use mbd, only: TDispMbdInp => mbd_input_t, mbd_calc_t
+  implicit none
+
+  private
+  public :: TDispMbdInp, mbd_calc_t
+
+end module dftbp_extlibs_mbd
diff --git a/src/dftbp/extlibs/mpifx.F90 b/src/dftbp/extlibs/mpifx.F90
@@ -10,7 +10,11 @@
 !> Exporting mpifx functionality if compiled with mpi support, otherwise empty.
 module dftbp_extlibs_mpifx
 #:if WITH_MPI
-  use libmpifx_module
+  use libmpifx_module, only : mpifx_abort, mpifx_allgather, mpifx_allreduce,&
+  & mpifx_allreduceip, mpifx_barrier, mpifx_bcast, mpifx_comm, mpifx_finalize,&
+  & mpifx_init_thread, mpifx_recv, mpifx_reduceip, mpifx_send, MPIFX_SIZE_T, &
+  & mpifx_win, MPI_COMM_TYPE_SHARED, MPI_LAND, MPI_LOR, MPI_MAX, MPI_SUM, &
+  & MPI_THREAD_FUNNELED, mpifx_gatherv
 #:endif
   implicit none
   public

diff --git a/src/dftbp/extlibs/negf.F90 b/src/dftbp/extlibs/negf.F90
@@ -19,7 +19,8 @@ module dftbp_extlibs_negf
       & init_negf, init_structure, pass_hs, set_bp_dephasing, set_drop, set_elph_block_dephasing,&
       & set_elph_dephasing, set_elph_s_dephasing, set_ldos_indexes, set_params, set_scratch,&
       & set_tun_indexes, writememinfo, writepeakinfo, dns2csr, csr2dns, nzdrop, printcsr,&
-      & compute_phonon_current, thermal_conductance, convertHeatCurrent, convertHeatConductance
+      & compute_phonon_current, thermal_conductance, convertHeatCurrent, convertHeatConductance,&
+      & r_CSR, r_DNS
 #:if WITH_MPI
   use libnegf, only : negf_mpi_init, negf_cart_init
 #:endif

diff --git a/src/dftbp/extlibs/poisson.F90 b/src/dftbp/extlibs/poisson.F90
@@ -21,7 +21,7 @@ module dftbp_extlibs_poisson
   use dftbp_io_message, only : error
   use dftbp_type_commontypes, only : TOrbitals
 #:if WITH_MPI
-  use libmpifx_module, only : mpifx_barrier, mpifx_bcast
+  use dftbp_extlibs_mpifx, only : mpifx_barrier, mpifx_bcast
 #:endif
 #:if WITH_POISSON
   use dftbp_poisson_poisson, only : poiss_savepotential, poiss_updcoords, active_id, natoms,&