mirror of https://gitlab.com/QEF/q-e.git
If ecutwfc < 4*ecutrho (something that should not be done but sometimes is),
add warning message, check preventing ecutfock to become larger than ecutrho make.depend in EPW updated
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@ -186,16 +186,17 @@ ephwann_shuffle.o : grid.o
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ephwann_shuffle.o : indabs.o
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ephwann_shuffle.o : io_eliashberg.o
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ephwann_shuffle.o : io_epw.o
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ephwann_shuffle.o : io_selfen.o
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ephwann_shuffle.o : io_transport.o
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ephwann_shuffle.o : io_var.o
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ephwann_shuffle.o : low_lvl.o
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ephwann_shuffle.o : plot.o
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ephwann_shuffle.o : printing.o
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ephwann_shuffle.o : rigid_epw.o
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ephwann_shuffle.o : selfen.o
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ephwann_shuffle.o : spectral_func.o
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ephwann_shuffle.o : transport.o
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ephwann_shuffle.o : transport_iter.o
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ephwann_shuffle.o : utilities.o
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ephwann_shuffle.o : wan2bloch.o
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ephwann_shuffle.o : wigner.o
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ephwann_shuffle_mem.o : ../../Modules/cell_base.o
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@ -221,16 +222,17 @@ ephwann_shuffle_mem.o : grid.o
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ephwann_shuffle_mem.o : indabs.o
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ephwann_shuffle_mem.o : io_eliashberg.o
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ephwann_shuffle_mem.o : io_epw.o
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ephwann_shuffle_mem.o : io_selfen.o
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ephwann_shuffle_mem.o : io_transport.o
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ephwann_shuffle_mem.o : io_var.o
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ephwann_shuffle_mem.o : low_lvl.o
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ephwann_shuffle_mem.o : plot.o
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ephwann_shuffle_mem.o : printing.o
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ephwann_shuffle_mem.o : rigid_epw.o
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ephwann_shuffle_mem.o : selfen.o
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ephwann_shuffle_mem.o : spectral_func.o
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ephwann_shuffle_mem.o : transport.o
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ephwann_shuffle_mem.o : transport_iter.o
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ephwann_shuffle_mem.o : utilities.o
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ephwann_shuffle_mem.o : wan2bloch.o
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ephwann_shuffle_mem.o : wigner.o
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epw.o : ../../Modules/control_flags.o
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@ -394,6 +396,15 @@ io_epw.o : elph2.o
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io_epw.o : epwcom.o
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io_epw.o : io_var.o
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io_epw.o : low_lvl.o
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io_selfen.o : ../../Modules/io_files.o
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io_selfen.o : ../../Modules/io_global.o
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io_selfen.o : ../../Modules/kind.o
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io_selfen.o : ../../Modules/mp_world.o
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io_selfen.o : ../../UtilXlib/mp.o
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io_selfen.o : constants_epw.o
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io_selfen.o : elph2.o
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io_selfen.o : epwcom.o
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io_selfen.o : io_var.o
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io_transport.o : ../../Modules/cell_base.o
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io_transport.o : ../../Modules/io_files.o
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io_transport.o : ../../Modules/io_global.o
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@ -453,20 +464,6 @@ low_lvl.o : eliashbergcom.o
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low_lvl.o : elph2.o
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low_lvl.o : epwcom.o
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low_lvl.o : io_var.o
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plot.o : ../../Modules/cell_base.o
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plot.o : ../../Modules/io_files.o
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plot.o : ../../Modules/io_global.o
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plot.o : ../../Modules/kind.o
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plot.o : ../../Modules/mp_global.o
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plot.o : ../../Modules/mp_world.o
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plot.o : ../../PHonon/PH/phcom.o
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plot.o : ../../PW/src/pwcom.o
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plot.o : ../../UtilXlib/mp.o
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plot.o : constants_epw.o
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plot.o : elph2.o
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plot.o : epwcom.o
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plot.o : io_var.o
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plot.o : poolgathering.o
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poolgathering.o : ../../Modules/kind.o
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poolgathering.o : ../../Modules/mp_global.o
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poolgathering.o : ../../UtilXlib/mp.o
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@ -485,6 +482,7 @@ printing.o : division.o
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printing.o : eliashbergcom.o
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printing.o : elph2.o
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printing.o : epwcom.o
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printing.o : io_var.o
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printing.o : kinds_epw.o
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printing.o : poolgathering.o
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pw2wan2epw.o : ../../FFTXlib/fft_interfaces.o
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@ -548,10 +546,11 @@ selfen.o : ../../UtilXlib/mp.o
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selfen.o : constants_epw.o
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selfen.o : elph2.o
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selfen.o : epwcom.o
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selfen.o : io_transport.o
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selfen.o : io_selfen.o
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selfen.o : io_var.o
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selfen.o : poolgathering.o
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spectral_func.o : ../../Modules/cell_base.o
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spectral_func.o : ../../Modules/io_files.o
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spectral_func.o : ../../Modules/io_global.o
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spectral_func.o : ../../Modules/kind.o
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spectral_func.o : ../../Modules/mp_global.o
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@ -562,7 +561,7 @@ spectral_func.o : ../../UtilXlib/mp.o
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spectral_func.o : constants_epw.o
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spectral_func.o : elph2.o
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spectral_func.o : epwcom.o
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spectral_func.o : io_transport.o
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spectral_func.o : io_selfen.o
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spectral_func.o : io_var.o
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spectral_func.o : poolgathering.o
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spectral_func.o : selfen.o
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@ -660,10 +659,17 @@ transport_iter.o : kinds_epw.o
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transport_iter.o : poolgathering.o
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transport_iter.o : printing.o
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transport_iter.o : wigner.o
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utilities.o : ../../Modules/cell_base.o
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utilities.o : ../../Modules/io_global.o
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utilities.o : ../../Modules/kind.o
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utilities.o : ../../Modules/mp_global.o
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utilities.o : ../../Modules/noncol.o
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utilities.o : ../../PHonon/PH/phcom.o
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utilities.o : ../../PW/src/pwcom.o
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utilities.o : ../../UtilXlib/mp.o
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utilities.o : constants_epw.o
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utilities.o : eliashbergcom.o
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utilities.o : elph2.o
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utilities.o : epwcom.o
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wan2bloch.o : ../../Modules/cell_base.o
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wan2bloch.o : ../../Modules/io_files.o
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@ -1510,7 +1510,7 @@ SUBROUTINE iosys()
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!
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IF(ecutfock <= 0.0_DP) THEN
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! default case
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ecutfock_ = 4.0_DP*ecutwfc
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ecutfock_ = MIN ( ecutrho, 4.0_DP*ecutwfc)
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ELSE
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IF(ecutfock < ecutwfc .OR. ecutfock > ecutrho) CALL errore('iosys', &
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'ecutfock can not be < ecutwfc or > ecutrho!', 1)
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@ -1603,6 +1603,7 @@ SUBROUTINE set_cutoff ( ecutwfc_in, ecutrho_in, ecutwfc_pp, ecutrho_pp )
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USE gvecs, ONLY : dual
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USE gvect, ONLY : ecutrho
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USE gvecw, ONLY : ecutwfc
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USE constants, ONLY : eps8
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!
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IMPLICIT NONE
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REAL(dp), INTENT(INOUT) :: ecutwfc_in, ecutrho_in
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@ -1632,6 +1633,8 @@ SUBROUTINE set_cutoff ( ecutwfc_in, ecutrho_in, ecutwfc_pp, ecutrho_pp )
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ecutrho_in = ecutrho
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dual = ecutrho / ecutwfc
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IF ( dual <= 1.0_dp ) CALL errore( 'set_cutoff', 'ecutrho <= ecutwfc?!?', 1 )
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IF ( dual < 4.0_dp - eps8 ) CALL infomsg( 'set_cutoff', &
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'ecutrho < 4*ecutwfc, are you sure?' )
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!
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END SUBROUTINE set_cutoff
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!
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