The package rpms/quantum-espresso.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/quantum-espresso.git/commit/?id=191c....
Change: +ExclusiveArch: x86_64 %{ix86}
Thanks.
Full change: ============
commit 191c8889218523f7e4836b7ccc8a92d84f29d337 Author: Marcin Dulak marcin.dulak@gmail.com Date: Sun May 19 21:57:40 2019 +0000
disable failed architectures
diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 87c0741..abc3f40 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -16,7 +16,8 @@ unsupported https://gitlab.com/QEF/q-e/issues/113 ExclusiveArch: x86_64 %{ix86} %else %{!?openblas_arches:%global openblas_arches x86_64 %{ix86} armv7hl %{power64} aarch64} -ExclusiveArch: %{openblas_arches} +# qe-6.4.1 fails to find openblas, fftw on other %%{openblas_arches} than those below +ExclusiveArch: x86_64 %{ix86} %endif
# disable compilation warnings @@ -461,6 +462,7 @@ mv test-suite.orig test-suite * Fri May 17 2019 Marcin Dulak Marcin.Dulak@gmail.com - 6.4.1-1 - new upstream release - kill hanging tests after timeout +- disable failed architectures: configure fails to find openblas, fftw on other %%{openblas_arches} than x86_64 %%{ix86}
* Thu Feb 14 2019 Orion Poplawski orion@nwra.com - 5.4.0-20 - Rebuild for openmpi 3.1.3
commit 118e0048e3c1b432e697d531d50805dbcbe44fc5 Author: Marcin Dulak marcin.dulak@gmail.com Date: Sun May 19 20:21:41 2019 +0000
I'm not sure UPF need to be in sources
diff --git a/.gitignore b/.gitignore index d8432f5..0f1913f 100644 --- a/.gitignore +++ b/.gitignore @@ -67,8 +67,8 @@ /tddfpt-5.4.0.tar.gz /test-suite-5.4.0.tar.gz /xspectra-5.4.0.tar.gz -/qe-6.4.1.tar.gz /B.pz-vbc.UPF /Mg.pz-n-vbc.UPF /backports-6.4.1.diff /patch_old_intel_to_6.4.1 +/qe-6.4.1.tar.gz diff --git a/sources b/sources index 382acab..54c9d11 100644 --- a/sources +++ b/sources @@ -1,4 +1 @@ -SHA512 (B.pz-vbc.UPF) = 2054ec0dae60fa3adf0a56b726ff25754c464f8dbe62f6cba66d09c7ae28ba6336f4f97a9cd2dc5ed8153d379bbdbc6d5accb354fcd21cc6d2901f489c64b24a -SHA512 (Mg.pz-n-vbc.UPF) = fe5d75150fa2074bb4d2168000b72c43536d8d031a58e1e3ab5f5c943fbfddde665b11305655b05d2f38b3e13d17745d04ccf50dc688e6a25bdf2a9ad3cc5a45 -SHA512 (backports-6.4.1.diff) = 6c283384b6cc767ac9208fe703c01bbaa1de9948fe389b49dabba9d1ceb756ff51827520fc3e2ffd3000991be0d9ef9269f49ace2bc518bb7a61e9412327f563 -SHA512 (patch_old_intel_to_6.4.1) = 0f153c19ab157576010e8312329339e6e3ccc59602ac7dbdfe0830a3cfcf40988652e3086a5b90cc5d9e23f6f1c0365cfebeee4dfafdea3ec456309f5ee45216 +SHA512 (qe-6.4.1.tar.gz) = 896c7d4ab7fc041f6712f2d2c2e7e6b0a41d2d2f768e4f6e14f57350b1273258c9e78eefb8475bbe505b73c18bfea1e87728ae927776f82cc1d333ecc7b63d68
commit b598cb7d083894ecbf2a9abf825bc704f84f762f Author: Marcin Dulak marcin.dulak@gmail.com Date: Sun May 19 20:13:36 2019 +0000
new upstream release
diff --git a/.gitignore b/.gitignore index d08366c..d8432f5 100644 --- a/.gitignore +++ b/.gitignore @@ -67,3 +67,8 @@ /tddfpt-5.4.0.tar.gz /test-suite-5.4.0.tar.gz /xspectra-5.4.0.tar.gz +/qe-6.4.1.tar.gz +/B.pz-vbc.UPF +/Mg.pz-n-vbc.UPF +/backports-6.4.1.diff +/patch_old_intel_to_6.4.1 diff --git a/B.pz-vbc.UPF b/B.pz-vbc.UPF new file mode 100644 index 0000000..566b3d9 --- /dev/null +++ b/B.pz-vbc.UPF @@ -0,0 +1,326 @@ +<UPF version="2.0.1"> +<PP_INFO> +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: B +Functional: SLA PZ NOGX NOGC +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +2S 0 0 2.00 0.000 0.000 0.000000 +2P 0 1 1.00 0.000 0.000 0.000000 +Generation configuration: not available. +</PP_INFO> +<!-- +END OF HUMAN READABLE SECTION +--> +<PP_HEADER generated="Generated by new atomic code, or converted to UPF format" author="" date="" comment="" element="B " pseudo_type="NC" relativistic="no" is_ultrasoft="false" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="false" paw_as_gipaw="false" core_correction="false" functional=" SLA PZ NOGX NOGC" z_valence="3.000000000000e0" total_psenergy="0.000000000000e0" wfc_cutoff="0.000000000000e0" rho_cutoff="0.000000000000e0" l_max="0" l_max_rho="0" l_local="0" mesh_size="157" number_of_wfc="2" number_of_proj="1"/> +<PP_MESH dx="6.249999999999e-2" mesh="157" xmin="-3.999999999999e0" rmax="6.283813205710e1" 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Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 0.000 0.000 0.000000 +3P 0 1 0.00 0.000 0.000 0.000000 +Generation configuration: not available. +</PP_INFO> +<!-- +END OF HUMAN READABLE SECTION +--> +<PP_HEADER generated="Generated by new atomic code, or converted to UPF format" author="" date="" comment="" element="Mg" pseudo_type="NC" relativistic="no" is_ultrasoft="false" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="false" paw_as_gipaw="false" core_correction="true" functional=" SLA PZ NOGX NOGC" z_valence="2.000000000000e0" total_psenergy="0.000000000000e0" wfc_cutoff="0.000000000000e0" rho_cutoff="0.000000000000e0" l_max="1" l_max_rho="0" l_local="0" mesh_size="171" number_of_wfc="2" number_of_proj="2"/> +<PP_MESH dx="6.249999999999e-2" mesh="171" xmin="-3.999999999999e0" rmax="6.280868437950e1" 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3.144006311640001e-6 3.563437073970000e-6 4.038944690849999e-6 +4.578061427780000e-6 5.189340393610000e-6 5.882499392100000e-6 6.668577564020000e-6 +7.560127467459999e-6 8.571419644520001e-6 9.718693469870001e-6 1.102043361540000e-5 +1.249769210650000e-5 1.417446433770000e-5 1.607811983340000e-5 1.823989884310000e-5 +2.069550025580000e-5 2.348575336460000e-5 2.665741436570000e-5 3.026409419210000e-5 +3.436735414670000e-5 3.903799406670000e-5 4.435759371390001e-5 5.042032969150000e-5 +5.733516585679999e-5 6.522846750659999e-5 7.424717277679999e-5 8.456263520270001e-5 +9.637529187299998e-5 1.099203974490000e-4 1.254750815330000e-4 1.433670815430000e-4 +1.639856081160000e-4 1.877949209620000e-4 2.153514322190000e-4 2.473252578740000e-4 +2.845277930360001e-4 3.279465501840000e-4 3.787904074810000e-4 4.385477455879999e-4 +5.090617635850000e-4 5.926291323279999e-4 6.921290053810001e-4 8.111932008919998e-4 +9.544316427460000e-4 1.127731829260000e-3 1.338659089860000e-3 1.596993071000000e-3 +1.915449710470000e-3 2.310653388140000e-3 2.804451366520000e-3 3.425687909870000e-3 +4.212597777210000e-3 5.216026077850000e-3 6.503732727840000e-3 8.166098458370000e-3 +1.032358478950000e-2 1.313630947100000e-2 1.681599519860000e-2 2.164030831760000e-2 +2.796903875590000e-2 3.626067947220000e-2 4.708635376280000e-2 6.113602307279999e-2 +7.920944277480001e-2 1.021819788390000e-1 1.309347585040000e-1 1.662412528200000e-1 +2.086103537600000e-1 2.580995848190000e-1 3.141299695060000e-1 3.753490168490000e-1 +4.395919047050000e-1 5.039769969570001e-1 5.651379438370000e-1 6.195560029100000e-1 +6.639262684410000e-1 6.954885474530000e-1 7.122736160970000e-1 7.132476659280000e-1 +6.983628471959999e-1 6.685295994690001e-1 6.255226461610000e-1 5.718273010320000e-1 +5.104327607830000e-1 4.445861395870000e-1 3.775303951220000e-1 3.122532210760000e-1 +2.512750635600000e-1 1.964982943760000e-1 1.491313695860000e-1 1.096914110210000e-1 +7.807734086770001e-2 5.369683029120001e-2 3.562347952000000e-2 2.275901737610000e-2 +1.397780463220000e-2 8.237655242230000e-3 4.649723654690000e-3 2.508722252950000e-3 +1.291156303470000e-3 6.324863962000000e-4 2.942054878050000e-4 1.296230165260000e-4 +5.394616626339999e-5 2.114452661020000e-5 7.780094731580000e-6 2.677688617450000e-6 +8.584776634750000e-7 2.550964449290000e-7 7.006327873220002e-8 1.770339978350000e-8 +4.093129356190000e-9 8.609598379200001e-10 1.637443887080000e-10 2.797378779380000e-11 +4.262698358760002e-12 5.750389608060001e-13 6.812118463639999e-14 7.025355850170001e-15 +6.248699323780002e-16 4.745193956190001e-17 3.043946502029999e-18 1.641657033020000e-19 +8.661859552079999e-21 3.765492999699999e-22 1.331947890950000e-23 3.782946165530001e-25 +8.505521865069998e-27 1.491260320660000e-28 2.006408725760000e-30 +</PP_RHOATOM> +</UPF> diff --git a/backports-6.4.1.diff b/backports-6.4.1.diff new file mode 100644 index 0000000..33d5b8d --- /dev/null +++ b/backports-6.4.1.diff @@ -0,0 +1,615 @@ +diff --git a/FFTXlib/fft_types.f90 b/FFTXlib/fft_types.f90 +index c0d56bf4e..8d66c2e8a 100644 +--- a/FFTXlib/fft_types.f90 ++++ b/FFTXlib/fft_types.f90 +@@ -853,6 +853,7 @@ CONTAINS + SUBROUTINE realspace_grid_init( dfft, at, bg, gcutm, fft_fact ) + ! + ! ... Sets optimal values for dfft%nr[123] and dfft%nr[123]x ++ ! ... If input dfft%nr[123] are non-zero, leaves them unchanged + ! ... If fft_fact is present, force nr[123] to be multiple of fft_fac([123]) + ! + USE fft_support, only: good_fft_dimension, good_fft_order +@@ -876,28 +877,29 @@ CONTAINS + dfft%nr2 = int ( sqrt (gcutm) * sqrt (at(1, 2)**2 + at(2, 2)**2 + at(3, 2)**2) ) + 1 + dfft%nr3 = int ( sqrt (gcutm) * sqrt (at(1, 3)**2 + at(2, 3)**2 + at(3, 3)**2) ) + 1 + +- !write (6,*) sqrt(gcutm)*sqrt(at(1,1)**2 + at(2,1)**2 + at(3,1)**2) , dfft%nr1 +- !write (6,*) sqrt(gcutm)*sqrt(at(1,2)**2 + at(2,2)**2 + at(3,2)**2) , dfft%nr2 +- !write (6,*) sqrt(gcutm)*sqrt(at(1,3)**2 + at(2,3)**2 + at(3,3)**2) , dfft%nr3 ++#if defined (__DEBUG) ++ write (6,*) sqrt(gcutm)*sqrt(at(1,1)**2 + at(2,1)**2 + at(3,1)**2) , dfft%nr1 ++ write (6,*) sqrt(gcutm)*sqrt(at(1,2)**2 + at(2,2)**2 + at(3,2)**2) , dfft%nr2 ++ write (6,*) sqrt(gcutm)*sqrt(at(1,3)**2 + at(2,3)**2 + at(3,3)**2) , dfft%nr3 ++#endif + ! + CALL grid_set( dfft, bg, gcutm, dfft%nr1, dfft%nr2, dfft%nr3 ) + ! ++ IF ( PRESENT(fft_fact) ) THEN ++ dfft%nr1 = good_fft_order( dfft%nr1, fft_fact(1) ) ++ dfft%nr2 = good_fft_order( dfft%nr2, fft_fact(2) ) ++ dfft%nr3 = good_fft_order( dfft%nr3, fft_fact(3) ) ++ ELSE ++ dfft%nr1 = good_fft_order( dfft%nr1 ) ++ dfft%nr2 = good_fft_order( dfft%nr2 ) ++ dfft%nr3 = good_fft_order( dfft%nr3 ) ++ ENDIF + #if defined (__DEBUG) + ELSE + WRITE( stdout, '( /, 3X,"Info: using nr1, nr2, nr3 values from input" )' ) + #endif + END IF +- +- IF (PRESENT(fft_fact)) THEN +- dfft%nr1 = good_fft_order( dfft%nr1, fft_fact(1) ) +- dfft%nr2 = good_fft_order( dfft%nr2, fft_fact(2) ) +- dfft%nr3 = good_fft_order( dfft%nr3, fft_fact(3) ) +- ELSE +- dfft%nr1 = good_fft_order( dfft%nr1 ) +- dfft%nr2 = good_fft_order( dfft%nr2 ) +- dfft%nr3 = good_fft_order( dfft%nr3 ) +- END IF +- ++ ! + dfft%nr1x = good_fft_dimension( dfft%nr1 ) + dfft%nr2x = dfft%nr2 + dfft%nr3x = good_fft_dimension( dfft%nr3 ) +diff --git a/PHonon/PH/bcast_ph_input.f90 b/PHonon/PH/bcast_ph_input.f90 +index 6d8078c1b..4b454872a 100644 +--- a/PHonon/PH/bcast_ph_input.f90 ++++ b/PHonon/PH/bcast_ph_input.f90 +@@ -42,6 +42,7 @@ subroutine bcast_ph_input ( ) + USE YAMBO, ONLY : elph_yambo,dvscf_yambo + ! YAMBO < + USE elph_tetra_mod, ONLY : lshift_q ++ USE ldaU_ph, ONLY : read_dns_bare, d2ns_type + + implicit none + ! +@@ -67,6 +68,7 @@ subroutine bcast_ph_input ( ) + call mp_bcast (only_wfc, meta_ionode_id, world_comm ) + call mp_bcast (only_init, meta_ionode_id, world_comm ) + call mp_bcast (search_sym, meta_ionode_id, world_comm) ++ call mp_bcast (read_dns_bare, meta_ionode_id, world_comm) + ! YAMBO > + call mp_bcast (elph_yambo, meta_ionode_id, world_comm) + call mp_bcast (dvscf_yambo, meta_ionode_id, world_comm) +@@ -119,6 +121,7 @@ subroutine bcast_ph_input ( ) + call mp_bcast (tmp_dir, meta_ionode_id, world_comm ) + call mp_bcast (prefix, meta_ionode_id, world_comm ) + call mp_bcast (electron_phonon, meta_ionode_id, world_comm ) ++ call mp_bcast (d2ns_type, meta_ionode_id, world_comm ) + ! + ! derived type (one bit at a time) + ! +diff --git a/PHonon/PH/dynmat_hub_bare.f90 b/PHonon/PH/dynmat_hub_bare.f90 +index 0d57abcbc..22b932cb6 100644 +--- a/PHonon/PH/dynmat_hub_bare.f90 ++++ b/PHonon/PH/dynmat_hub_bare.f90 +@@ -82,6 +82,8 @@ SUBROUTINE dynmat_hub_bare + ! + CALL start_clock ( 'dynmat_hub_bare' ) + ! ++ ios = 0 ++ ! + ldim = 2*Hubbard_lmax + 1 + ! + ALLOCATE (dyn_hub_bare(3*nat,3*nat)) +diff --git a/PHonon/PH/dynmat_hub_scf.f90 b/PHonon/PH/dynmat_hub_scf.f90 +index 363327c2b..86c51f37c 100644 +--- a/PHonon/PH/dynmat_hub_scf.f90 ++++ b/PHonon/PH/dynmat_hub_scf.f90 +@@ -118,7 +118,7 @@ SUBROUTINE dynmat_hub_scf (irr, nu_i0, nper) + ! interrupted before the call of this routine) + ! + IF (rec_code_read==10) THEN +- WRITE(stdout,*) 'rec_code_read', rec_code_read ++ !WRITE(stdout,*) 'rec_code_read', rec_code_read + CALL dnsq_scf (nper, lmetq0, nu_i0, irr, .true.) + ENDIF + ! +diff --git a/PHonon/PH/phq_readin.f90 b/PHonon/PH/phq_readin.f90 +index 57ed4dd3e..088044227 100644 +--- a/PHonon/PH/phq_readin.f90 ++++ b/PHonon/PH/phq_readin.f90 +@@ -119,7 +119,7 @@ SUBROUTINE phq_readin() + elph_nbnd_min, elph_nbnd_max, el_ph_ngauss, & + el_ph_nsigma, el_ph_sigma, electron_phonon, & + q_in_band_form, q2d, qplot, low_directory_check, & +- lshift_q ++ lshift_q, read_dns_bare, d2ns_type + + ! tr2_ph : convergence threshold + ! amass : atomic masses +diff --git a/PP/src/ppacf.f90 b/PP/src/ppacf.f90 +index c7b5e9ef6..a55d6649f 100644 +--- a/PP/src/ppacf.f90 ++++ b/PP/src/ppacf.f90 +@@ -58,6 +58,7 @@ PROGRAM do_ppacf + USE vdW_DF_scale, ONLY : xc_vdW_DF_ncc, xc_vdW_DF_spin_ncc, & + get_q0cc_on_grid, get_q0cc_on_grid_spin + USE vasp_xml, ONLY : readxmlfile_vasp ++ USE symm_base, ONLY : fft_fact + + ! + IMPLICIT NONE +@@ -217,9 +218,7 @@ PROGRAM do_ppacf + IF (code_num == 1) THEN + ! + tmp_dir=TRIM(outdir) +-! CALL read_xml_file_internal(.TRUE.) + CALL read_file() +- + ! Check exchange correlation functional + iexch = get_iexch() + icorr = get_icorr() +@@ -685,6 +684,7 @@ PROGRAM do_ppacf + DEALLOCATE ( igk_buf, gk ) + ! + ! CALL setup() ++ fft_fact(:)=1 + CALL exx_grid_init() + CALL exx_mp_init() + CALL exx_div_check() +diff --git a/PP/src/pw2wannier90.f90 b/PP/src/pw2wannier90.f90 +index d9e2c870e..5d977a4f0 100644 +--- a/PP/src/pw2wannier90.f90 ++++ b/PP/src/pw2wannier90.f90 +@@ -1162,7 +1162,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + ! + ! Uses nkqs and index_sym from module pw2wan, computes rir + ! +- USE symm_base, ONLY : s, ftau, allfrac ++ USE symm_base, ONLY : s, ft, allfrac + USE fft_base, ONLY : dffts + USE cell_base, ONLY : at, bg + USE wannier, ONLY : rir, read_sym +@@ -1174,8 +1174,8 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + INTEGER , intent(in) :: nsym + REAL(DP) , intent(in) :: sr(3,3,nsym), tvec(3,nsym) + REAL(DP) :: st(3,3), v(3) +- INTEGER, allocatable :: s_in(:,:,:), ftau_in(:,:) +- !REAL(DP), allocatable:: ftau_in(:,:) ++ INTEGER, allocatable :: s_in(:,:,:) ++ REAL(DP), allocatable:: ft_in(:,:) + INTEGER :: nxxs, nr1,nr2,nr3, nr1x,nr2x,nr3x + INTEGER :: ikq, isym, i,j,k, ri,rj,rk, ir + LOGICAL :: ispresent(nsym) +@@ -1189,7 +1189,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + nxxs = nr1x*nr2x*nr3x + ! + ! sr -> s +- ALLOCATE(s_in(3,3,nsym), ftau_in(3,nsym)) ++ ALLOCATE(s_in(3,3,nsym), ft_in(3,nsym)) + IF(read_sym ) THEN + IF(allfrac) THEN + call errore("pw2wan_set_symm", "use_all_frac = .true. + read_sym = .true. not supported", 1) +@@ -1199,17 +1199,17 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + st = transpose( matmul(transpose(bg), transpose(sr(:,:,isym))) ) + s_in(:,:,isym) = nint( matmul(transpose(at), st) ) + v = matmul(transpose(bg), tvec(:,isym)) +- ftau_in(1,isym) = nint(v(1)*nr1) +- ftau_in(2,isym) = nint(v(2)*nr2) +- ftau_in(3,isym) = nint(v(3)*nr3) ++ ft_in(1,isym) = v(1) ++ ft_in(2,isym) = v(2) ++ ft_in(3,isym) = v(3) + END DO +- IF( any(s(:,:,1:nsym) /= s_in(:,:,1:nsym)) .or. any(ftau_in(:,1:nsym) /= ftau(:,1:nsym)) ) THEN ++ IF( any(s(:,:,1:nsym) /= s_in(:,:,1:nsym)) .or. any(ft_in(:,1:nsym) /= ft(:,1:nsym)) ) THEN + write(stdout,*) " Input symmetry is different from crystal symmetry" + write(stdout,*) + END IF + ELSE + s_in = s(:,:,1:nsym) +- ftau_in = ftau(:,1:nsym) ++ ft_in = ft(:,1:nsym) + END IF + ! + IF(.not. allocated(rir)) ALLOCATE(rir(nxxs,nsym)) +@@ -1240,7 +1240,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + ENDDO + ENDDO + ENDDO +- DEALLOCATE(s_in, ftau_in) ++ DEALLOCATE(s_in, ft_in) + END SUBROUTINE pw2wan_set_symm + + !----------------------------------------------------------------------- +@@ -4142,7 +4142,7 @@ SUBROUTINE write_parity + ! 0-th Order + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! 1 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! 1 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4150,21 +4150,21 @@ SUBROUTINE write_parity + ! 1st Order + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4172,63 +4172,63 @@ SUBROUTINE write_parity + ! 2nd Order + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! yz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! yz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! z^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! z^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4236,133 +4236,133 @@ SUBROUTINE write_parity + ! 3rd Order + IF ( (abs(g_abc(1,igv) - 3.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^3 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! x^2z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! x^2z ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! xz^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! xz^2 ++ (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 3.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^3 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! y^2z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! y^2z ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! yz^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and.& + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! yz^2 ++ (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 3.d0 <= eps6) ) THEN ! z^3 ++ (abs(g_abc(3,igv) - 3.d0) <= eps6) ) THEN ! z^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +diff --git a/PP/src/vasp_read_chgcar_mod.f90 b/PP/src/vasp_read_chgcar_mod.f90 +index c5187e024..536f5344c 100644 +--- a/PP/src/vasp_read_chgcar_mod.f90 ++++ b/PP/src/vasp_read_chgcar_mod.f90 +@@ -64,7 +64,6 @@ MODULE vasp_read_chgcar + INTEGER :: ngxf, ngyf, ngzf, nalloc + INTEGER :: ispin, iat, iz, ixy, nread + REAL(DP), ALLOCATABLE :: rho_r_(:,:), atomom(:) +- REAL(DP), ALLOCATABLE :: rho_r_up(:), rho_r_dn(:) + CHARACTER(LEN=80) :: errmsg + ! + ierr = 0 +@@ -102,15 +101,6 @@ MODULE vasp_read_chgcar + END DO + + CLOSE(iunchg) +- IF(nspin==2) THEN +- ALLOCATE(rho_r_up(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) +- ALLOCATE(rho_r_dn(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) +- rho_r_up=0.5_DP*(rho_r_(:,1)+rho_r_(:,2)) +- rho_r_dn=0.5_DP*(rho_r_(:,1)-rho_r_(:,2)) +- rho_r_(:,1)=rho_r_up +- rho_r_(:,2)=rho_r_dn +- DEALLOCATE(rho_r_up, rho_r_dn) +- END IF + END IF + ! CALL mp_bcast( atm, ionode_id, intra_image_comm ) + DO ispin = 1, nspin +diff --git a/PW/src/setup.f90 b/PW/src/setup.f90 +index 276588917..92543ddce 100644 +--- a/PW/src/setup.f90 ++++ b/PW/src/setup.f90 +@@ -137,7 +137,7 @@ SUBROUTINE setup() + IF (ecutfock /= 4*ecutwfc) CALL infomsg & + ('setup','Warning: US/PAW use ecutfock=4*ecutwfc, ecutfock ignored') + IF ( lmd .OR. lbfgs ) CALL errore & +- ('setup','forces for hybrid functionals + US/PAW not implemented') ++ ('setup','forces for hybrid functionals + US/PAW not implemented',1) + IF ( noncolin ) CALL errore & + ('setup','Noncolinear hybrid XC for USPP not implemented',1) + END IF +@@ -519,7 +519,11 @@ SUBROUTINE setup() + ! + ! ... nosym: do not use any point-group symmetry (s(:,:,1) is the identity) + ! +- IF ( nosym ) nsym = 1 ++ IF ( nosym ) THEN ++ nsym = 1 ++ invsym = .FALSE. ++ fft_fact(:) = 1 ++ END IF + ! + IF ( nsym > 1 .AND. ibrav == 0 ) CALL infomsg('setup', & + 'DEPRECATED: symmetry with ibrav=0, use correct ibrav instead') +diff --git a/PW/src/symm_base.f90 b/PW/src/symm_base.f90 +index 9d6cabf5c..4106be76a 100644 +--- a/PW/src/symm_base.f90 ++++ b/PW/src/symm_base.f90 +@@ -515,11 +515,14 @@ SUBROUTINE sgam_at ( nat, tau, ityp, sym, no_z_inv) + ! + ! ft_ is in crystal axis and is a valid fractional translation + ! only if ft_(i)=0 or ft_(i)=1/n, with n=2,3,4,6 +- ! The check below is less strict: n must be integer + ! + DO i=1,3 + IF ( ABS (ft_(i)) > eps2 ) THEN +- ftaux(i) = ABS (1.0_dp/ft_(i) - NINT(1.0_dp/ft_(i)) ) ++ ftaux(i) = ABS (1.0_dp/ft_(i) - NINT(1.0_dp/ft_(i)) ) ++ nfrac = NINT(1.0_dp/ABS(ft_(i))) ++ IF ( ftaux(i) < eps2 .AND. nfrac /= 2 .AND. & ++ nfrac /= 3 .AND. nfrac /= 4 .AND. nfrac /= 6 ) & ++ ftaux(i) = 2*eps2 + ELSE + ftaux(i) = 0.0_dp + END IF +diff --git a/PW/src/v_of_rho.f90 b/PW/src/v_of_rho.f90 +index 7782924f1..295da64fe 100644 +--- a/PW/src/v_of_rho.f90 ++++ b/PW/src/v_of_rho.f90 +@@ -221,7 +221,7 @@ SUBROUTINE v_xc_meta( rho, rho_core, rhog_core, etxc, vtxc, v, kedtaur ) + ! spin-polarised case + ! + rhoup = ( rho%of_r(k, 1) + rho%of_r(k, 2) )*0.5d0 +- rhodw = ( rho%of_r(k, 2) - rho%of_r(k, 2) )*0.5d0 ++ rhodw = ( rho%of_r(k, 1) - rho%of_r(k, 2) )*0.5d0 + + rh = rhoup + rhodw + +diff --git a/PP/src/punch_plot.f90 b/PP/src/punch_plot.f90 +index 2800ec3290f252660561c0f04a9178aa1988a149..0cbe56855bee01fc64b9c543b370278445f68262 100644 +--- a/PP/src/punch_plot.f90 ++++ b/PP/src/punch_plot.f90 +@@ -241,8 +239,6 @@ SUBROUTINE punch_plot (filplot, plot_num, sample_bias, z, dz, & + raux(:) = ( raux(:) + rho%of_r(:,nspin) )/2.0_dp + ELSE IF ( spin_component==2 ) THEN + raux(:) = ( raux(:) - rho%of_r(:,nspin) )/2.0_dp +- ELSE +- CALL errore('punch_plot','spin_component not allowed',3) + ENDIF + END IF + ! +diff --git a/Modules/bfgs_module.f90 b/Modules/bfgs_module.f90 +index b3192bb08541c89d6f31b7036f15588d488ec61d..14a3264c72eb24b9ba3579327cd99ae9b45a771d 100644 +--- a/Modules/bfgs_module.f90 ++++ b/Modules/bfgs_module.f90 +@@ -338,6 +338,7 @@ CONTAINS + CALL reset_bfgs( n ) + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! normalize step but remember its length + nr_step_length = scnorm(step) + step(:) = step(:) / nr_step_length +@@ -388,6 +389,7 @@ CONTAINS + ! ... standard Newton-Raphson step + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + END IF + IF ( ( grad(:) .dot. step(:) ) > 0.0_DP ) THEN +@@ -397,6 +399,7 @@ CONTAINS + ! + CALL reset_bfgs( n ) + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + END IF + ! +@@ -550,6 +553,7 @@ CONTAINS + ! ... last gradient and reset gdiis history + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + gdiis_iter = 0 + ! diff --git a/patch_old_intel_to_6.4.1 b/patch_old_intel_to_6.4.1 new file mode 100644 index 0000000..ee0cc58 --- /dev/null +++ b/patch_old_intel_to_6.4.1 @@ -0,0 +1,402 @@ +diff --git a/Modules/Makefile b/Modules/Makefile +index 1970bed..438f210 100644 +--- a/Modules/Makefile ++++ b/Modules/Makefile +@@ -160,7 +160,8 @@ ylmr2.o \ + wgauss.o \ + w0gauss.o \ + w1gauss.o \ +-deviatoric.o ++deviatoric.o \ ++read_upf.o + + TLDEPS=libiotk libfox libutil libla libfft + +diff --git a/Modules/make.depend b/Modules/make.depend +index db821b2..95457bd 100644 +--- a/Modules/make.depend ++++ b/Modules/make.depend +@@ -320,10 +320,14 @@ read_pseudo.o : mp_images.o + read_pseudo.o : pseudo_types.o + read_pseudo.o : radial_grids.o + read_pseudo.o : read_uspp.o +-read_pseudo.o : upf.o + read_pseudo.o : upf_to_internal.o + read_pseudo.o : uspp.o + read_pseudo.o : wrappers.o ++read_upf.o : pseudo_types.o ++read_upf.o : radial_grids.o ++read_upf.o : read_upf_schema.o ++read_upf.o : read_upf_v1.o ++read_upf.o : read_upf_v2.o + read_upf_schema.o : kind.o + read_upf_schema.o : parser.o + read_upf_schema.o : pseudo_types.o +diff --git a/Modules/qexsd.f90 b/Modules/qexsd.f90 +index 07f68c8..35a76b5 100644 +--- a/Modules/qexsd.f90 ++++ b/Modules/qexsd.f90 +@@ -707,13 +707,27 @@ CONTAINS + CALL set_labels () + IF ( PRESENT(noncolin)) noncolin_ = noncolin + ! +- IF (PRESENT(U)) CALL init_hubbard_commons(U, U_, label, "Hubbard_U") +- IF (PRESENT(J0)) CALL init_hubbard_commons(J0, J0_, label, "Hubbard_J0" ) +- IF (PRESENT(alpha)) CALL init_hubbard_commons(alpha, alpha_,label, "Hubbard_alpha") +- IF (PRESENT(beta)) CALL init_hubbard_commons(beta, beta_, label, "Hubbard_beta") +- IF (PRESENT(J)) CALL init_hubbard_J (J, J_, label, "Hubbard_J" ) +- IF (PRESENT(starting_ns)) CALL init_starting_ns(starting_ns_ , label) +- IF (PRESENT(Hub_ns)) CALL init_Hubbard_ns(Hubbard_ns_ , label) ++ IF (PRESENT(U)) THEN ++ IF (SIZE(U) > 0 ) CALL init_hubbard_commons(U, U_, label, "Hubbard_U") ++ END IF ++ IF (PRESENT(J0)) THEN ++ IF (SIZE(J0) > 0 ) CALL init_hubbard_commons(J0, J0_, label, "Hubbard_J0" ) ++ END IF ++ IF (PRESENT(alpha)) THEN ++ IF (SIZE(alpha)> 0) CALL init_hubbard_commons(alpha, alpha_,label, "Hubbard_alpha") ++ END IF ++ IF (PRESENT(beta)) THEN ++ IF (SIZE(beta)>0) CALL init_hubbard_commons(beta, beta_, label, "Hubbard_beta") ++ END IF ++ IF (PRESENT(J)) THEN ++ IF(SIZE(J,2) > 0) CALL init_hubbard_J (J, J_, label, "Hubbard_J" ) ++ END IF ++ IF (PRESENT(starting_ns)) THEN ++ IF (SIZE(starting_ns,3) > 0 ) CALL init_starting_ns(starting_ns_ , label) ++ END IF ++ IF (PRESENT(Hub_ns) .OR. PRESENT(Hub_ns_nc) ) THEN ++ IF (SIZE(Hub_ns,4)>0 .OR. SIZE(Hub_ns_nc,4) > 0 ) CALL init_Hubbard_ns(Hubbard_ns_ , label) ++ END IF + ! + CALL qes_init (obj, "dftU", lda_plus_u_kind, U_, J0_, alpha_, beta_, J_, starting_ns_, Hubbard_ns_, & + U_projection_type) +@@ -839,9 +853,13 @@ CONTAINS + ! + REAL(DP), ALLOCATABLE :: Hubb_occ_aux(:,:) + INTEGER :: i, is,ind, ldim, m1, m2, llmax, nat, nspin ++ LOGICAL :: dononcol = .FALSE. + ! +- ! +- IF (PRESENT(Hub_ns_nc )) THEN ++ ! ++ IF (PRESENT(Hub_ns_nc)) THEN ++ IF (SIZE(Hub_ns_nc,4) > 0) dononcol = .TRUE. ++ END IF ++ IF ( dononcol ) THEN + llmax = SIZE ( Hub_ns_nc, 1) + nat = size(Hub_ns_nc,4) + ALLOCATE (objs(nat)) +@@ -862,7 +880,7 @@ CONTAINS + IF (TRIM(labs(ityp(i))) == 'no Hubbard') objs(i)%lwrite = .FALSE. + END DO + RETURN +- ELSE IF (PRESENT (Hub_ns)) THEN ++ ELSE + llmax = SIZE ( Hub_ns,1) + nat = size(Hub_ns,4) + nspin = size(Hub_ns,3) +diff --git a/Modules/qexsd_input.f90 b/Modules/qexsd_input.f90 +index 8555c61..c4e0d8c 100644 +--- a/Modules/qexsd_input.f90 ++++ b/Modules/qexsd_input.f90 +@@ -164,7 +164,7 @@ MODULE qexsd_input + ! + ! + !-------------------------------------------------------------------------------------------------------------------- +- SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho,nr,nrs,nrb) ++ SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho, nr1, nr2, nr3, nrs1, nrs2, nrs3, nrb1, nrb2, nrb3) + !-------------------------------------------------------------------------------------------------------------------- + ! + IMPLICIT NONE +@@ -173,25 +173,35 @@ MODULE qexsd_input + CHARACTER(LEN=*),INTENT(IN) :: k_points + REAL(DP),INTENT(IN) :: ecutwfc + REAL(DP),OPTIONAL,INTENT(IN) :: ecutrho +- INTEGER,OPTIONAL,INTENT(IN) :: nr(:), nrs(:), nrb(:) ++ INTEGER,OPTIONAL,INTENT(IN) :: nr1, nr2, nr3, nrs1, nrs2, nrs3, nrb1, nrb2, nrb3 + ! + TYPE(basisSetItem_type),POINTER :: grid_obj => NULL(), smooth_grid_obj => NULL(), box_obj => NULL() + CHARACTER(LEN=*),PARAMETER :: TAGNAME="basis",FFT_GRID="fft_grid",FFT_SMOOTH="fft_smooth", FFT_BOX="fft_box" + LOGICAL :: gamma_only=.FALSE. ++ INTEGER :: nr1_, nr2_, nr3_ + ! +- IF ( PRESENT(nr)) THEN ++ IF ( PRESENT(nr1) .AND. PRESENT(nr2) .AND. PRESENT(nr3)) THEN + ALLOCATE(grid_obj) +- CALL qes_init (grid_obj,FFT_GRID,nr(1),nr(2),nr(3),"grid set in input") ++ nr1_ = nr1 ++ nr2_ = nr2 ++ nr3_ = nr3 ++ CALL qes_init (grid_obj,FFT_GRID,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! +- IF( PRESENT(nrs)) THEN ++ IF( PRESENT(nrs1) .AND. PRESENT(nrs2) .AND. PRESENT(nrs3)) THEN + ALLOCATE(smooth_grid_obj) +- CALL qes_init (smooth_grid_obj,FFT_SMOOTH,nrs(1),nrs(2),nrs(3),"grid set in input") ++ nr1_ = nrs1 ++ nr2_ = nrs2 ++ nr3_ = nrs3 ++ CALL qes_init (smooth_grid_obj,FFT_SMOOTH,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! +- IF( PRESENT(nrb)) THEN ++ IF( PRESENT(nrb1) .AND. PRESENT(nrb2) .AND. PRESENT(nrb3)) THEN + ALLOCATE(box_obj) +- CALL qes_init (box_obj,FFT_BOX,nrb(1),nrb(2),nrb(3),"grid set in input") ++ nr1_ = nrb1 ++ nr2_ = nrb2 ++ nr3_= nrb3 ++ CALL qes_init (box_obj,FFT_BOX,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! + IF (TRIM(k_points) .EQ. "gamma" ) gamma_only=.TRUE. +diff --git a/Modules/read_pseudo.f90 b/Modules/read_pseudo.f90 +index 5009a3d..2aa321f 100644 +--- a/Modules/read_pseudo.f90 ++++ b/Modules/read_pseudo.f90 +@@ -47,15 +47,26 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp ) + USE pseudo_types, ONLY: pseudo_upf, nullify_pseudo_upf, deallocate_pseudo_upf + USE funct, ONLY: enforce_input_dft, set_dft_from_name, & + get_iexch, get_icorr, get_igcx, get_igcc, get_inlc +- use radial_grids, ONLY: deallocate_radial_grid, nullify_radial_grid ++ use radial_grids, ONLY: radial_grid_type, deallocate_radial_grid, nullify_radial_grid + USE wrappers, ONLY: md5_from_file, f_remove +- USE upf_module, ONLY: read_upf ++ !USE upf_module, ONLY: read_upf + USE emend_upf_module, ONLY: make_emended_upf_copy + USE upf_to_internal, ONLY: add_upf_grid, set_upf_q + USE read_uspp_module, ONLY: readvan, readrrkj + USE m_gth, ONLY: readgth + ! + IMPLICIT NONE ++ INTERFACE ++ SUBROUTINE read_upf(upf, grid, ierr, unit, filename) ++ IMPORT pseudo_upf, radial_grid_type ++ IMPLICIT NONE ++ INTEGER,INTENT(IN), OPTIONAL :: unit ++ CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ++ TYPE(pseudo_upf),INTENT(INOUT) :: upf ++ TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid ++ INTEGER,INTENT(INOUT) :: ierr ++ END SUBROUTINE read_upf ++ END INTERFACE + ! + CHARACTER(len=*), INTENT(INOUT) :: input_dft + LOGICAL, OPTIONAL, INTENT(IN) :: printout +diff --git a/Modules/read_upf.f90 b/Modules/read_upf.f90 +new file mode 100644 +index 0000000..75e9086 +--- /dev/null ++++ b/Modules/read_upf.f90 +@@ -0,0 +1,91 @@ ++SUBROUTINE read_upf(upf, grid, ierr, unit, filename) ! ++ !---------------------------------------------+ ++ !! Reads pseudopotential in UPF format (either v.1 or v.2 or upf_schema). ++ !! Derived-type variable *upf* and optionally *grid* store in output the ++ !! data read from file. ++ !! If unit number is provided with the *unit* argument, only UPF v1 format ++ !! is checked; the PP file must be opened and closed outside the routine. ++ !! Otherwise the *filename* argument must be given, file is opened and closed ++ !! inside the routine, all formats will be checked. ++ !! @Note last revision: 01-01-2019 PG - upf fix moved out from here ++ !! @Note last revision: 11-05-2018 PG - removed xml_only ++ ! ++ USE pseudo_types, ONLY: pseudo_upf, deallocate_pseudo_upf ++ USE radial_grids, ONLY: radial_grid_type, deallocate_radial_grid ++ USE read_upf_v1_module,ONLY: read_upf_v1 ++ USE read_upf_v2_module,ONLY: read_upf_v2 ++ USE read_upf_schema_module ,ONLY: read_upf_schema ++ USE FoX_DOM, ONLY: Node, domException, parseFile, getFirstChild, & ++ getExceptionCode, getTagName ++ IMPLICIT NONE ++ INTEGER,INTENT(IN), OPTIONAL :: unit ++ !! i/o unit: ++ CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ++ !! i/o filename ++ TYPE(pseudo_upf),INTENT(INOUT) :: upf ++ !! the derived type storing the pseudo data ++ TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid ++ !! derived type where is possible to store data on the radial mesh ++ INTEGER,INTENT(INOUT) :: ierr ++ !! On input: ++ !! ierr =0: return if not a valid xml schema or UPF v.2 file ++ !! ierr/=0: continue if not a valid xml schema or UPF v.2 file ++ !! On output: ++ !! ierr=0: xml schema, ierr=-1: UPF v.1, ierr=-2: UPF v.2 ++ !! ierr>0: error reading PP file ++ !! ierr=-81: error reading PP file, possibly UPF fix needed ++ ! ++ TYPE(Node),POINTER :: u,doc ++ INTEGER :: u_temp,& ! i/o unit in case of upf v1 ++ iun, ferr ++ TYPE(DOMException) :: ex ++ INTEGER, EXTERNAL :: find_free_unit ++ ++ ferr = ierr ++ ierr = 0 ++ IF ( present ( unit ) ) THEN ++ REWIND (unit) ++ CALL deallocate_pseudo_upf(upf) ++ CALL deallocate_radial_grid( grid ) ++ CALL read_upf_v1 (unit, upf, grid, ierr ) ++ IF (ierr == 0 ) ierr = -1 ++ ! ++ ELSE IF (PRESENT(filename) ) THEN ++ doc => parseFile(TRIM(filename), EX = ex ) ++ ierr = getExceptionCode( ex ) ++ IF ( ferr == 0 .AND. ierr == 81 ) THEN ++ ierr = -81 ++ RETURN ++ END IF ++ IF ( ierr == 0 ) THEN ++ u => getFirstChild(doc) ++ SELECT CASE (TRIM(getTagname(u))) ++ CASE ('UPF') ++ CALL read_upf_v2( u, upf, grid, ierr ) ++ IF ( ierr == 0 ) ierr = -2 ++ CASE ('qe_pp:pseudo') ++ CALL read_upf_schema( u, upf, grid, ierr) ++ CASE default ++ ierr = 1 ++ CALL errore('read_upf', 'xml format '//TRIM(getTagName(u))//' not implemented', ierr) ++ END SELECT ++ IF ( ierr > 0 ) CALL errore( 'read_upf', 'File is Incomplete or wrong: '//TRIM(filename), ierr) ++ ! ++ ELSE IF ( ierr > 0 ) THEN ++ ! ++ u_temp = find_free_unit() ++ OPEN (UNIT = u_temp, FILE = TRIM(filename), STATUS = 'old', FORM = 'formatted', IOSTAT = ierr) ++ CALL errore ("upf_module:read_upf", "error while opening file " // TRIM(filename), ierr) ++ CALL deallocate_pseudo_upf( upf ) ++ CALL deallocate_radial_grid( grid ) ++ CALL read_upf_v1( u_temp, upf, grid, ierr ) ++ IF ( ierr == 0 ) ierr = -1 ++ CLOSE ( u_temp) ++ ! ++ END IF ++ ELSE ++ CALL errore('read_upf', 'Nothing to read !!! Provide either filename or unit optional arguments',1) ++ END IF ++ ! ++ END SUBROUTINE read_upf ++ +diff --git a/PW/src/input.f90 b/PW/src/input.f90 +index 8d9822d..e5fc42c 100644 +--- a/PW/src/input.f90 ++++ b/PW/src/input.f90 +@@ -1689,7 +1689,7 @@ SUBROUTINE iosys() + ! + ! ... End of reading input parameters + ! +-#if ! defined (__INTEL_COMPILER) || (__INTEL_COMPILER >= 1300) ++#if ! defined (__INTEL_COMPILER) || (__INTEL_COMPILER >= 1100) + CALL pw_init_qexsd_input(qexsd_input_obj, obj_tagname="input") + #endif + CALL deallocate_input_parameters () +diff --git a/PW/src/pw_init_qexsd_input.f90 b/PW/src/pw_init_qexsd_input.f90 +index fc3a435..7c91a56 100644 +--- a/PW/src/pw_init_qexsd_input.f90 ++++ b/PW/src/pw_init_qexsd_input.f90 +@@ -118,7 +118,7 @@ + hubbard_J0_(:), hubbard_beta_(:),starting_ns_(:,:,:) + CHARACTER(LEN=3),ALLOCATABLE :: species_(:) + INTEGER, POINTER :: nr_1,nr_2, nr_3, nrs_1, nrs_2, nrs_3, nrb_1, nrb_2, nrb_3 +- INTEGER,ALLOCATABLE :: nr_(:), nrs_(:), nrb_(:) ++ INTEGER, TARGET :: nr_1_,nr_2_, nr_3_, nrs_1_, nrs_2_, nrs_3_, nrb_1_, nrb_2_, nrb_3_ + ! + ! + NULLIFY (gate_ptr, block_ptr, relaxz_ptr, block_1_ptr, block_2_ptr, block_height_ptr, zgate_ptr, dftU_, vdW_, hybrid_) +@@ -280,25 +280,35 @@ + IF ( ANY(ip_hubbard_u(1:ntyp) /=0.0_DP)) THEN + ALLOCATE(hubbard_U_(ntyp)) + hubbard_U_(1:ntyp) = ip_hubbard_u(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_U_(0)) + END IF + IF (ANY (ip_hubbard_J0 /=0.0_DP)) THEN + ALLOCATE(hubbard_J0_(ntyp)) + hubbard_J0_ (1:ntyp) = ip_hubbard_J0(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_J0_(0)) + END IF + IF (ANY (ip_hubbard_alpha /=0.0_DP)) THEN + ALLOCATE(hubbard_alpha_(ntyp)) + hubbard_alpha_ (1:ntyp) = ip_hubbard_alpha(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_alpha_(0)) + END IF + IF (ANY (ip_hubbard_beta /=0.0_DP)) THEN + ALLOCATE(hubbard_beta_(ntyp)) + hubbard_beta_ (1:ntyp) = ip_hubbard_beta(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_beta_(0)) + END IF + IF (ANY (ip_hubbard_J(:,1:ntyp) /=0.0_DP )) THEN + ALLOCATE(hubbard_J_(3,ntyp)) + hubbard_J_(1:3,1:ntyp) = ip_hubbard_J(1:3,1:ntyp) +- END IF +- IF (ANY(starting_ns_eigenvalue /= -1.0_DP)) THEN +- IF (lsda) THEN ++ ELSE ++ ALLOCATE(hubbard_J_(3,0)) ++ END IF ++ IF (ANY(starting_ns_eigenvalue /= -1.0_DP)) THEN ++ IF (lsda) THEN + spin_ns = 2 + ELSE + spin_ns = 1 +@@ -306,8 +316,10 @@ + ALLOCATE (starting_ns_(2*hublmax+1, spin_ns, ntyp)) + starting_ns_ (1:2*hublmax+1, 1:spin_ns, 1:ntyp) = & + starting_ns_eigenvalue(1:2*hublmax+1, 1:spin_ns, 1:ntyp) +- END IF +- CALL qexsd_init_dftU(dftU_, NSP = ntyp, PSD = upf(1:ntyp)%psd, SPECIES = atm(1:ntyp), ITYP = ip_ityp(1:ntyp), & ++ ELSE ++ ALLOCATE(starting_ns_(1,1,0)) ++ END IF ++ CALL qexsd_init_dftU(dftU_, NSP = ntyp, PSD = upf(1:ntyp)%psd, SPECIES = atm(1:ntyp), ITYP = ip_ityp(1:ntyp), & + IS_HUBBARD = is_hubbard(1:ntyp), LDA_PLUS_U_KIND = ip_lda_plus_u_kind, & + U_PROJECTION_TYPE=u_projection_type, U=hubbard_U_, J0=hubbard_J0_, NONCOLIN=ip_noncolin, & + ALPHA = hubbard_alpha_, BETA = hubbard_beta_, J = hubbard_J_, STARTING_NS = starting_ns_ ) +@@ -364,19 +376,32 @@ + ! BASIS ELEMENT + !--------------------------------------------------------------------------------------------------------------------------- + IF (ANY([ip_nr1,ip_nr2,ip_nr3] /=0)) THEN +- ALLOCATE (nr_(3)) +- nr_ = [ip_nr1,ip_nr2,ip_nr3] ++ nr_1_ = ip_nr1 ++ nr_1 => nr_1_ ++ nr_2_ = ip_nr2 ++ nr_2 => nr_2_ ++ nr_3_ = ip_nr3 ++ nr_3 => nr_3_ + END IF + IF (ANY([ip_nr1s,ip_nr2s,ip_nr3s] /=0)) THEN +- ALLOCATE (nrs_(3)) +- nrs_ = [ip_nr1s,ip_nr2s,ip_nr3s] ++ nrs_1_ = ip_nr1s ++ nrs_1 => nrs_1_ ++ nrs_2_ = ip_nr2s ++ nrs_2 => nrs_2_ ++ nrs_3_ = ip_nr3 ++ nrs_3 => nrs_3_ + END IF + IF (ANY([ip_nr1b,ip_nr2b,ip_nr3b] /=0)) THEN +- ALLOCATE(nrb_(3)) +- nrb_ = [ip_nr1b,ip_nr2b,ip_nr3b] ++ nrb_1_ = ip_nr1b ++ nrb_1 => nrb_1_ ++ nrb_2_ = ip_nr2b ++ nrb_2 => nrb_2_ ++ nrb_3_ = ip_nr3b ++ nrb_3 => nrb_3_ + END IF + +- CALL qexsd_init_basis(obj%basis, ip_k_points, ecutwfc/e2, ip_ecutrho/e2, nr_ , nrs_, nrb_ ) ++CALL qexsd_init_basis(obj%basis, ip_k_points, ecutwfc/e2, ip_ecutrho/e2, nr_1, nr_2, nr_3, nrs_1, nrs_2, nrs_3, & ++ nrb_1, nrb_2, nrb_3 ) + !----------------------------------------------------------------------------------------------------------------------------- + ! ELECTRON CONTROL + !------------------------------------------------------------------------------------------------------------------------------ diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 43000e5..87c0741 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -3,6 +3,11 @@ # works on other fedora and epel releases, which are supported by this software. # No quick Rawhide-only fixes will be allowed.
+%if 0%{?el6} +unsupported https://gitlab.com/QEF/q-e/issues/113 +%quit +%endif + # missing on el6 %{?!_fmoddir: %global _fmoddir %{_libdir}/gfortran/modules}
@@ -18,10 +23,12 @@ ExclusiveArch: %{openblas_arches} %global wnoflags -Wno-unused-variable -Wno-conversion -Wno-unused-dummy-argument -Wno-character-truncation -Wno-missing-include-dirs -Wno-unused-function -Wno-maybe-unitialized
Name: quantum-espresso -Version: 5.4.0 -Release: 20%{?dist} +Version: 6.4.1 +Release: 1%{?dist} Summary: A suite for electronic-structure calculations and materials modeling
+Provides: bundled(FoXlibf) + License: GPLv2+ # BSD: PP/src/bgw2pw.f90 # BSD: PP/src/pw2bgw.f90 @@ -32,16 +39,10 @@ License: GPLv2+ # zlib/libpng: clib/md5.c # zlib/libpng: clib/md5.h URL: http://www.quantum-espresso.org/ -Source0: http://www.qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz -Source1: http://www.qe-forge.org/gf/download/frsrelease/211/962/PHonon-5.4.0.tar.gz -Source2: http://www.qe-forge.org/gf/download/frsrelease/211/958/xspectra-5.4.0.tar.gz -Source3: http://www.qe-forge.org/gf/download/frsrelease/211/961/PWgui-5.4.0.tar.gz -Source4: http://www.qe-forge.org/gf/download/frsrelease/211/957/GWW-5.4.0.tar.gz -Source5: http://www.qe-forge.org/gf/download/frsrelease/211/956/tddfpt-5.4.0.tar.gz -Source6: http://www.qe-forge.org/gf/download/frsrelease/211/960/pwcond-5.4.0.tar.gz -Source7: http://www.qe-forge.org/gf/download/frsrelease/211/954/atomic-5.4.0.tar.gz -Source8: http://www.qe-forge.org/gf/download/frsrelease/211/959/neb-5.4.0.tar.gz -Source9: http://www.qe-forge.org/gf/download/frsrelease/211/963/test-suite-5.4.0.tar.... +Source0: https://github.com/QEF/q-e/archive/qe-%%7Bversion%7D.tar.gz + +Patch0: backports-6.4.1.diff +Patch1: patch_old_intel_to_6.4.1
# pseudopotentials not included in the source and needed by PW/tests Source21: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ag.pbe-dn-rrkju... @@ -84,6 +85,8 @@ Source57: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-n Source58: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-rrkj.UPF Source59: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pz-vbc.UPF Source60: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pz-sp-van_ak... +Source61: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mg.pz-n-vbc.UPF +Source62: http://www.quantum-espresso.org/wp-content/uploads/upf_files/B.pz-vbc.UPF
# handle license on el{6,7}: global must be defined after the License field above %{!?_licensedir: %global license %doc} @@ -137,7 +140,10 @@ Requires: openmpi BuildRequires: scalapack-openmpi BuildRequires: blacs-openmpi %endif - +%if 0%{?el7} || 0%{?el6} +Requires: scalapack-openmpi +Requires: blacs-openmpi +%endif
%description openmpi %{desc_base} @@ -176,6 +182,10 @@ Requires: mpich BuildRequires: scalapack-mpich BuildRequires: blacs-mpich %endif +%if 0%{?el7} || 0%{?el6} +Requires: scalapack-mpich +Requires: blacs-mpich +%endif
%description mpich %{desc_base} @@ -206,21 +216,19 @@ This package contains static libraries for mpich.
%prep -%setup -q -n espresso-%{version} -%setup -q -n espresso-%{version} -a1 -a2 -a3 -a4 -a4 -a5 -a6 -a7 -a8 -a9 -# remove bundled libraries -rm -rf archive/lapack-*.tar.gz -rm -rf archive/blas-*.tar.gz -rm -rf archive/ELPA-*.tar.gz - -# fix fatal error: fft_defs.h: No such file or directory -sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -I../../include|' install/make.sys.in +%setup -q -n q-e-qe-%{version} +%patch0 -p1 +%patch1 -p1
-# build exx -sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -DEXX|' install/make.sys.in +# remove bundled libraries +rm -rf archive/lapack*gz +rm -rf archive/blas*gz +rm -rf archive/ELPA*gz
# use specified compiler flags -sed -i 's|@fflags@|@cflags@|' install/make.sys.in +sed -i 's|@fflags@|@cflags@|' install/make.inc.in +# build exx +sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -DEXX|' install/make.inc.in
# Horror! Tests use $HOME/tmp or /tmp by default! sed -i 's#TMP_DIR=.*#TMP_DIR=./tmp#' environment_variables @@ -241,6 +249,18 @@ sed -i '/D__XLF/d' install/configure sed -i 's/try_dflags -D__LINUX_ESSL/try_dflags/' install/configure sed -i 's/have_essl=1/have_essl=0/' install/configure
+# force system FoX fortran modulues +# rm -rf archive/fox*gz +# sed -i 's#$(MOD_FLAG)$(TOPDIR)/FoX/finclude#-I/usr/include/FoX#' install/make.inc.in +# qe distributes a custom version of FoX, since f31 FoX fails with +# fox_init_module.f90:22:31: +# BUILDSTDERR: 22 | CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2), EOF_CODE = errcodes(3)) +# BUILDSTDERR: | 1 +# BUILDSTDERR: Error: Keyword argument 'err_code' at (1) is not in the procedure + +# FoX needs -fPIC on f31 +sed -i 's|FOX_FLAGS =|FOX_FLAGS = -fPIC|' install/make.inc.in +
%build # Have to do off-root builds to be able to build many versions at once @@ -257,8 +277,10 @@ if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempi.so" ]; then e if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempif08.so" ]; then export LIBMPI='-lmpi -lmpi_usempif08 -lmpi_mpifh'; fi&& \ if [ "$MPI_SUFFIX" == "_mpich2" ]; then export LIBMPI='-lmpich'; fi&& \ if [ "$MPI_SUFFIX" == "_mpich" ]; then export LIBMPI='-lmpich'; fi&& \ -CC=gcc CXX=c++ FC=gfortran \ - MPIF90=$MPIF90 \ + CC=gcc \ + CXX=c++ \ + FC='gfortran' \ + MPIF90='$MPIF90 %{optflags}' \ FCFLAGS='%{optflags}' \ CFLAGS='%{optflags} %{wnoflags}' \ FFLAGS='%{optflags}' \ @@ -329,7 +351,13 @@ EXE_SUFFIX="" MPI_SUFFIX="_serial" MPI_BIN=%{_bindir} MPI_LIB=%{_libdir} MPI_FOR %check
# clean removes all extra pseudo - must copy them now -cp -p %{expand: %{lua: for i=21,60 do print("%{SOURCE"..i.."} ") end}} pseudo/ +cp -p %{expand: %{lua: for i=21,62 do print("%{SOURCE"..i.."} ") end}} pseudo/ + +%if 0%{?el6} +export TIMEOUT_OPTS='1800' +%else +export TIMEOUT_OPTS='--preserve-status --kill-after 10 1800' +%endif
# To avoid replicated code define a macro %global docheck() \ @@ -337,7 +365,7 @@ cp -rp test-suite.orig test-suite&& \ pushd test-suite&& \ sed -i "s</bin/cp.x</bin$MPI_SUFFIX/cp.x<" ./run-cp.sh&& \ sed -i "s</bin/pw.x</bin$MPI_SUFFIX/pw.x<" ./run-pw.sh&& \ -%{__make} 2>&1 | tee ../tests$MPI_SUFFIX.log&& \ +timeout ${TIMEOUT_OPTS} %{__make} run-tests-parallel 2>&1 | tee ../tests$MPI_SUFFIX.log&& \ popd&& \ rm -rf test-suite
@@ -372,29 +400,29 @@ mv test-suite.orig test-suite
%files -%license README License +%license License %{_bindir}/*.x %{_bindir}/iotk
%files devel -%license README License +%license License %{_fmoddir}/iotk*.mod
%files static -%license README License +%license License %{_libdir}/libiotk.a
%files openmpi -%license README License +%license License %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/*.x_openmpi %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/iotk_openmpi
%files openmpi-devel -%license README License +%license License # https://bugzilla.redhat.com/show_bug.cgi?id=1154982 %if 0%{?el6} || 0%{?el7} %{_fmoddir}/openmpi%{?_cc_name_suffix}-%{_arch}/iotk*.mod @@ -404,18 +432,18 @@ mv test-suite.orig test-suite
%files openmpi-static -%license README License +%license License %{_libdir}/openmpi%{?_cc_name_suffix}/lib/libiotk.a
%files mpich -%license README License +%license License %{_libdir}/mpich%{?_opt_cc_suffix}/bin/*.x_mpich %{_libdir}/mpich%{?_opt_cc_suffix}/bin/iotk_mpich
%files mpich-devel -%license README License +%license License # https://bugzilla.redhat.com/show_bug.cgi?id=1154982 %if 0%{?el6} || 0%{?el7} %{_fmoddir}/mpich%{?_cc_name_suffix}-%{_arch}/iotk*.mod @@ -425,11 +453,15 @@ mv test-suite.orig test-suite
%files mpich-static -%license README License +%license License %{_libdir}/mpich%{?_cc_name_suffix}/lib/libiotk.a
%changelog +* Fri May 17 2019 Marcin Dulak Marcin.Dulak@gmail.com - 6.4.1-1 +- new upstream release +- kill hanging tests after timeout + * Thu Feb 14 2019 Orion Poplawski orion@nwra.com - 5.4.0-20 - Rebuild for openmpi 3.1.3
diff --git a/sources b/sources index fdcd671..382acab 100644 --- a/sources +++ b/sources @@ -1,10 +1,4 @@ -24dc0d8bf5cf4eb4dc38e1c18a80b3ee atomic-5.4.0.tar.gz -8bb78181b39bd084ae5cb7a512c1cfe7 espresso-5.4.0.tar.gz -b19d777109867578706a6a33feb2fdb8 GWW-5.4.0.tar.gz -254f929259fb06036b78c493cf18e5d6 neb-5.4.0.tar.gz -f641fe9dcf0ec8f1e47d74e3c7c39705 PHonon-5.4.0.tar.gz -31c1cd8cd76752833a9205d456093d0a pwcond-5.4.0.tar.gz -159dfdb6b0279f676ed5075c343992df PWgui-5.4.0.tar.gz -2101533a627644ef467b60d400977eab tddfpt-5.4.0.tar.gz -850ce90cf6b4c5f78bb57c02c88a734d test-suite-5.4.0.tar.gz -95080929c87389cd15cf765048cfc9d2 xspectra-5.4.0.tar.gz +SHA512 (B.pz-vbc.UPF) = 2054ec0dae60fa3adf0a56b726ff25754c464f8dbe62f6cba66d09c7ae28ba6336f4f97a9cd2dc5ed8153d379bbdbc6d5accb354fcd21cc6d2901f489c64b24a +SHA512 (Mg.pz-n-vbc.UPF) = fe5d75150fa2074bb4d2168000b72c43536d8d031a58e1e3ab5f5c943fbfddde665b11305655b05d2f38b3e13d17745d04ccf50dc688e6a25bdf2a9ad3cc5a45 +SHA512 (backports-6.4.1.diff) = 6c283384b6cc767ac9208fe703c01bbaa1de9948fe389b49dabba9d1ceb756ff51827520fc3e2ffd3000991be0d9ef9269f49ace2bc518bb7a61e9412327f563 +SHA512 (patch_old_intel_to_6.4.1) = 0f153c19ab157576010e8312329339e6e3ccc59602ac7dbdfe0830a3cfcf40988652e3086a5b90cc5d9e23f6f1c0365cfebeee4dfafdea3ec456309f5ee45216
commit 9cd50f6bf7cc9a53a8398442b7c24fc80bc298ee Author: Orion Poplawski orion@nwra.com Date: Wed Feb 13 21:49:36 2019 -0700
Rebuild for openmpi 3.1.3
diff --git a/quantum-espresso.spec b/quantum-espresso.spec index eb5fe32..43000e5 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -19,7 +19,7 @@ ExclusiveArch: %{openblas_arches}
Name: quantum-espresso Version: 5.4.0 -Release: 19%{?dist} +Release: 20%{?dist} Summary: A suite for electronic-structure calculations and materials modeling
License: GPLv2+ @@ -430,6 +430,9 @@ mv test-suite.orig test-suite
%changelog +* Thu Feb 14 2019 Orion Poplawski orion@nwra.com - 5.4.0-20 +- Rebuild for openmpi 3.1.3 + * Sat Feb 02 2019 Fedora Release Engineering releng@fedoraproject.org - 5.4.0-19 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
commit 8b709e7421be4c0e202b53388791e3db03cefbf0 Author: Fedora Release Engineering releng@fedoraproject.org Date: Sat Feb 2 10:52:22 2019 +0000
- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
Signed-off-by: Fedora Release Engineering releng@fedoraproject.org
diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 27b276e..eb5fe32 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -19,7 +19,7 @@ ExclusiveArch: %{openblas_arches}
Name: quantum-espresso Version: 5.4.0 -Release: 18%{?dist} +Release: 19%{?dist} Summary: A suite for electronic-structure calculations and materials modeling
License: GPLv2+ @@ -430,6 +430,9 @@ mv test-suite.orig test-suite
%changelog +* Sat Feb 02 2019 Fedora Release Engineering releng@fedoraproject.org - 5.4.0-19 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild + * Sat Jul 14 2018 Fedora Release Engineering releng@fedoraproject.org - 5.4.0-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
arch-excludes@lists.fedoraproject.org