mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'devel-upflib' into 'develop'
Compilation problem See merge request QEF/q-e!1351
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commit
b241973314
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@ -1090,7 +1090,7 @@ subroutine nlinit
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use constants, ONLY : pi, fpi
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use ions_base, ONLY : na, nsp
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use uspp, ONLY : aainit, beta, qq_nt, dvan, nhtol, nhtolm, indv,&
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dbeta
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dbeta, qq_nt_d
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use uspp_param, ONLY : upf, lmaxq, nbetam, lmaxkb, nhm, nh
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use atom, ONLY : rgrid
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use qgb_mod, ONLY : qgb, dqgb
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@ -1141,6 +1141,9 @@ subroutine nlinit
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allocate( dqgb( ngb, nhm*(nhm+1)/2, nsp, 3, 3 ) )
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allocate( dbeta( ngw, nhm, nsp, 3, 3 ) )
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END IF
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#ifdef __CUDA
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ALLOCATE( qq_nt_d(nhm,nhm,nsp) )
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#endif
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!
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! initialization for vanderbilt species
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!
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@ -212,7 +212,6 @@ set_target_properties(qe_pp_xctest_exe PROPERTIES OUTPUT_NAME xctest.x)
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target_link_libraries(qe_pp_xctest_exe
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PRIVATE
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qe_modules
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qe_cpv
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qe_pp
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qe_xclib)
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@ -245,7 +244,6 @@ target_link_libraries(qe_pp_pw2wannier90_exe
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qe_pp
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qe_fftx
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qe_upflib
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qe_cpv
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qe_xclib)
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###########################################################
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@ -250,7 +250,6 @@ contains
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IMPLICIT NONE
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CHARACTER(len=256) :: tempfile, filename
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INTEGER :: free_unit
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INTEGER, EXTERNAL :: find_free_unit
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LOGICAL :: exst
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!
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WRITE(stdout,'(5x,"Writing data for restart...")')
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@ -264,9 +263,7 @@ contains
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filename = trim(prefix) // ".restart_davidson_basis"
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tempfile = trim(tmp_dir) // trim(filename)
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!
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free_unit = find_free_unit()
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!
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OPEN (free_unit, file = tempfile, form = 'formatted', status = 'unknown')
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OPEN (NEWUNIT=free_unit, file = tempfile, form = 'formatted', status = 'unknown')
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!
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WRITE(free_unit,*) dav_iter
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WRITE(free_unit,*) num_basis
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@ -338,7 +335,6 @@ contains
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IMPLICIT NONE
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CHARACTER(len=256) :: tempfile, filename
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INTEGER :: free_unit, ib
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INTEGER, EXTERNAL :: find_free_unit
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LOGICAL :: exst
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!
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IF (.NOT.restart) RETURN
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@ -361,9 +357,7 @@ contains
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CALL errore('lr_restart_dav', 'Restart is not possible because of missing restart files...', 1)
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ENDIF
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!
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free_unit = find_free_unit()
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!
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OPEN (free_unit, file = tempfile, form = 'formatted', status = 'old')
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OPEN (NEWUNIT=free_unit, file = tempfile, form = 'formatted', status = 'old')
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!
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READ(free_unit,*) dav_iter
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READ(free_unit,*) num_basis
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@ -1863,7 +1857,7 @@ contains
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use io_global, only : stdout,ionode,ionode_id
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use mp, only : mp_bcast,mp_barrier
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use mp_world, only : world_comm
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USE cell_base, ONLY : bg, ibrav, celldm
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USE cell_base, ONLY : at, bg, ibrav, celldm
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USE gvect, ONLY : gcutm, ngm
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USE gvecw, ONLY : ecutwfc
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USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, zv, tau
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@ -1879,7 +1873,6 @@ contains
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REAL(DP), ALLOCATABLE :: raux (:)
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character(len=256) :: filename
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CHARACTER(len=6), EXTERNAL :: int_to_char
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integer, external :: find_free_unit
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#if defined (__MPI)
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! auxiliary vector for gathering info from multiple cores
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REAL(DP), ALLOCATABLE :: raux1 (:)
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@ -1910,11 +1903,10 @@ contains
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raux(ir)=sign(sqrt(dble(rhoc(ir)*conjg(rhoc(ir)))),dble(rhoc(ir)))
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end do
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iunplot = find_free_unit()
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plot_num = - 1
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filename="drho-of-eign-"//trim(int_to_char(ieign))
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IF ( ionode ) THEN
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OPEN (unit = iunplot, file = trim(tmp_dir)//trim(filename),&
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OPEN (NEWUNIT = iunplot, file = trim(tmp_dir)//trim(filename),&
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status = 'unknown', err = 100, iostat = ios)
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100 CALL errore ('plotout', 'opening file', ABS (ios) )
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REWIND (iunplot)
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@ -1922,6 +1914,11 @@ contains
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WRITE (iunplot, '(8i8)') dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, dfftp%nr1,&
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dfftp%nr2, dfftp%nr3, nat, ntyp
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WRITE (iunplot, '(i6,6f12.8)') ibrav, celldm
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IF (ibrav == 0) THEN
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DO ipol = 1,3
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WRITE ( iunplot, * ) ( at(jpol,ipol),jpol=1,3 )
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END DO
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END IF
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WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc, plot_num
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WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') (nt, atm (nt), zv (nt), nt=1, ntyp)
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WRITE (iunplot, '(i4,3x,3f14.10,3x,i2)') (na, &
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@ -3,7 +3,7 @@
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include ../make.inc
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QEMODS = libupf.a
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MODFLAGS= $(MOD_FLAG)../UtilXlib
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MODFLAGS= $(MOD_FLAG)../UtilXlib $(MOD_FLAG)../external/devxlib/src
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# list of modules
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