mirror of https://gitlab.com/QEF/q-e.git
NEB at gamma (NEB/pwgneb.x) is now available.
Problem with starting_magnetization in NEB code fixed Misc documentation updates chdens : fixed XCRYSDENS output (Tone) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@443 c92efa57-630b-4861-b058-cf58834340f0
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@ -364,7 +364,7 @@ program chdens
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( at(1,2) == 0.d0 .and. at(3,2) == 0.d0) .and. &
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( at(1,3) == 0.d0 .and. at(2,3) == 0.d0)
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if (output_format == 3) then
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if (output_format == 5) then
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!
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! XCRYSDEN FORMAT
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!
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@ -234,11 +234,7 @@ SUBROUTINE iosys
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END IF
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lsda = ( nspin == 2 )
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!noncolin = ( nspin == 4 )
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IF (noncolin) THEN
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WRITE( stdout,*) 'noncolin = true'
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ELSE
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WRITE( stdout,*) 'noncolin = false'
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ENDIF
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WRITE( stdout, '(/,5X,"noncolin = ",L1)' ) noncolin
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! starting_magnetization(ia) = -2.d0 means "not set" -- set it to 0
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DO ia = 1, ntyp
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IF (starting_magnetization(ia) == -2.d0) &
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@ -64,8 +64,8 @@ MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I $(OSHOME)/PH
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# Loader:
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#
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# The following is for Intel MKL libraries v. 5.1 on Pentium-3
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# Use libmkl_p3.a for Pentium-3, libmkl_p4.a for Pentium-4 machines
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# (MKL will not work for other CPUs like Athlon)
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# Use libmkl_p3.a for Pentium-3 and Athlon CPUs
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# Use libmkl_p4.a for Pentium-4 and Opteron CPUs
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LIBS= $(FFTW_LIB) /opt/intel/mkl/lib/32/libmkl_lapack.a \
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/opt/intel/mkl/lib/32/libmkl_p3.a -lpthread
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# For MKL v. 5.2 add "-lguide"
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@ -59,8 +59,8 @@ CCFLAGS = $(CPPFLAGS) -O3 -fomit-frame-pointer
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# Loader:
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#
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# The following is for Intel MKL libraries v. 5.1 on Pentium-3
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# Use libmkl_p3.a for Pentium-3, libmkl_p4.a for Pentium-4 machines
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# (MKL will not work for other CPUs like Athlon)
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# Use libmkl_p3.a for Pentium-3 and Athlon CPUs
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# Use libmkl_p4.a for Pentium-4 and Opteron CPUs
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#
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LIBS= $(FFTW_LIB) /opt/intel/mkl/lib/32/libmkl_lapack.a \
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/opt/intel/mkl/lib/32/libmkl_p3.a -lpthread
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