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=1....
Change:
+ExclusiveArch: x86_64 %{ix86}
Thanks.
Full change:
============
commit 191c8889218523f7e4836b7ccc8a92d84f29d337
Author: Marcin Dulak <marcin.dulak(a)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(a)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(a)nwra.com> - 5.4.0-20
- Rebuild for openmpi 3.1.3
commit 118e0048e3c1b432e697d531d50805dbcbe44fc5
Author: Marcin Dulak <marcin.dulak(a)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(a)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"
zmesh="5.000000000000e0">
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cutoff_radius_index="128" cutoff_radius="0.000000000000e0"
ultrasoft_cutoff_radius="0.000000000000e0">
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diff --git a/Mg.pz-n-vbc.UPF b/Mg.pz-n-vbc.UPF
new file mode 100644
index 0000000..6924bcd
--- /dev/null
+++ b/Mg.pz-n-vbc.UPF
@@ -0,0 +1,437 @@
+<UPF version="2.0.1">
+<PP_INFO>
+Generated by new atomic code, or converted to UPF format
+Author:
+Generation date:
+Pseudopotential type: NC
+Element: Mg
+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
+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"/>
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xmin="-3.999999999999e0" rmax="6.280868437950e1"
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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.t...
+Source0:
https://github.com/QEF/q-e/archive/qe-%{version}.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-rr...
@@ -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...
+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(a)gmail.com> - 6.4.1-1
+- new upstream release
+- kill hanging tests after timeout
+
* Thu Feb 14 2019 Orion Poplawski <orion(a)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