mirror of https://gitlab.com/QEF/q-e.git
XClib - libxc related fixes
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@ -183,7 +183,7 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
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!
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ALLOCATE( sigma(length) )
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sigma(:) = g_in(:,1,1)**2 + g_in(:,2,1)**2 + g_in(:,3,1)**2
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CALL dgcxc_unpol( length, r_in, sigma, vrrx, vsrx, vssx, vrrc, vsrc, vssc )
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CALL dgcxc_unpol( length, r_in(:,1), sigma, vrrx(:,1), vsrx(:,1), vssx(:,1), vrrc(:,1), vsrc(:,1), vssc )
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DEALLOCATE( sigma )
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!
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dvxc_rr(:,1,1) = e2 * (vrrx(:,1) + vrrc(:,1))
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@ -823,6 +823,9 @@ CONTAINS
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dft_defined = .TRUE.
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!
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#if defined(__LIBXC)
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iexch_qe = iexch ; icorr_qe = icorr
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igcx_qe = igcx ; igcc_qe = igcc
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imeta_qe = imeta
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IF ( is_libxc(1) ) iexch_qe = 0
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IF ( is_libxc(2) ) icorr_qe = 0
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IF ( is_libxc(3) ) igcx_qe = 0
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@ -912,10 +912,9 @@ xctest.o : ../../Modules/funct.o
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xctest.o : ../../Modules/io_global.o
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xctest.o : ../../Modules/kind.o
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xctest.o : ../../Modules/mp_global.o
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xctest_qe_libxc.o : ../../Modules/correlation_lda_lsda.o
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xctest_qe_libxc.o : ../../Modules/funct.o
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xctest_qe_libxc.o : ../../Modules/kind.o
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xctest_qe_libxc.o : ../../Modules/xc_gga_drivers.o
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xctest_qe_libxc.o : ../../Modules/xc_lda_lsda_drivers.o
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xctest_qe_libxc.o : ../../Modules/xc_mgga_drivers.o
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xctest_qe_libxc.o : ../../Modules/kind.o
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@ -32,7 +32,6 @@ PROGRAM xctest_qe_libxc
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USE funct, ONLY: set_dft_from_name, set_exx_fraction
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USE funct, ONLY: get_iexch, get_icorr, get_igcx, get_igcc, &
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get_meta, get_metac, reset_dft
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USE corr_lda, ONLY: lyp, lsd_lyp
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USE xc_lda_lsda, ONLY: xc
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USE xc_gga, ONLY: xc_gcx
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USE xc_mgga, ONLY: xc_metagcx
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