148 lines
5.4 KiB
Diff
148 lines
5.4 KiB
Diff
diff -u -r nwchem-7.0.2/src/basis/bas_input.F nwchem-7.0.2-patched/src/basis/bas_input.F
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--- nwchem-7.0.2/src/basis/bas_input.F 2020-10-13 13:16:25.000000000 +0900
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+++ nwchem-7.0.2-patched/src/basis/bas_input.F 2022-02-08 14:10:28.000000000 +0900
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@@ -1321,7 +1321,9 @@
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endif
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libname = compiled_name
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does_it_exist = .false.
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+#ifndef FUJITSU
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inquire(file=libname,exist=does_it_exist)
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+#endif
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c
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c check if it is a directory
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c
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Only in nwchem-7.0.2-patched/src/basis: bas_input.F.orig
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diff -u -r nwchem-7.0.2/src/config/makefile.h nwchem-7.0.2-patched/src/config/makefile.h
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--- nwchem-7.0.2/src/config/makefile.h 2020-10-13 13:16:30.000000000 +0900
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+++ nwchem-7.0.2-patched/src/config/makefile.h 2022-02-08 14:10:28.000000000 +0900
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@@ -1867,6 +1867,12 @@
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else
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FOPTIONS += -s integer64
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endif
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+ else ifeq ($(_FC),frt)
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+ ifdef USE_I4FLAGS
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+ FOPTIONS += -CcdLL8
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+ else
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+ FOPTIONS += -CcdLL8 -CcdII8
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+ endif
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else
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ifdef USE_I4FLAGS
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FOPTIONS += -i4
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@@ -2319,6 +2325,13 @@
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endif
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endif
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+ ifeq ($(_CC),gcc)
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+ COPTIONS += -O3
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+ ifdef USE_OPENMP
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+ COPTIONS += -Kopenmp
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+ endif
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+ endif
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+
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ifeq ($(_FC),gfortran)
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ifdef USE_GPROF
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FOPTIONS += -pg
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@@ -2353,6 +2366,29 @@
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endif
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endif # end of gfortran
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+ # A64fx
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+ ifeq ($(FC),frt)
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+
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+ FOPTIONS += -DFUJITSU
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+ FOPTIONS += -fs
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+
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+ ifdef USE_SHARED
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+ FOPTIONS+=
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+ endif
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+
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+ DEFINES +=
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+ LINK.f = $(FC) $(LDFLAGS)
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+ FOPTIMIZE = -O3
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+
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+ ifeq ($(V),1)
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+ $(info FUJITSU FOPTIMIZE = ${FOPTIMIZE})
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+ endif
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+
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+ FDEBUG += -g -O
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+ FOPTIMIZE +=
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+
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+ endif
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+
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ifeq ($(FC),armflang)
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ifdef USE_SHARED
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Only in nwchem-7.0.2/src/config: makefile.h.orig
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diff -u -r nwchem-7.0.2/src/inp/inp.F nwchem-7.0.2-patched/src/inp/inp.F
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--- nwchem-7.0.2/src/inp/inp.F 2020-10-13 13:16:26.000000000 +0900
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+++ nwchem-7.0.2-patched/src/inp/inp.F 2022-02-08 14:21:11.000000000 +0900
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@@ -15,7 +15,7 @@
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data errmsg /' '/
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data input_line /0/
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data xblnk /' '/
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-#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4)
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+#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) || defined(FUJITSU)
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data xtab /' '/ ! Tab ... no backslash necessary
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#elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4)
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data xtab /9/ ! Tab ... g77 has trouble with escape sequence
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diff -u -r nwchem-7.0.2/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F nwchem-7.0.2-patched/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F
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--- nwchem-7.0.2/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F 2020-10-13 13:16:26.000000000 +0900
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+++ nwchem-7.0.2-patched/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F 2022-02-09 11:33:37.000000000 +0900
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@@ -854,7 +854,8 @@
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integer, intent(in) :: rtdb
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C type(rt_params_t), intent(in) :: params
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integer, intent(in) :: nao, nq
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- double precision, intent(out) :: pot_ao(nao,nao), ovl_ao(nao,nao)
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+ double precision, intent(inout) :: pot_ao(nao,nao)
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+ double precision, intent(inout) :: ovl_ao(nao,nao)
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character(len=*), parameter :: pname =
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$ "rt_tddft_spatial_potential_print: "
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diff -u -r nwchem-7.0.2/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F nwchem-7.0.2-patched/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F
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--- nwchem-7.0.2/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F 2020-10-13 13:24:47.000000000 +0900
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+++ nwchem-7.0.2-patched/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F 2022-02-09 18:51:07.000000000 +0900
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@@ -26,6 +26,7 @@
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C For the GNU General Public License, see <http://www.gnu.org/licenses/>
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subroutine nwpwxc_vdw3_dftd3(options,n,iz,xyz,lat,eout,g,g_lat)
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+ use, intrinsic :: ieee_arithmetic
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implicit none
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character*(*) options
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c number of atoms
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@@ -826,7 +827,7 @@
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if (util_isnan(dum)) call
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c nwpwxc_stoprun('internal NaN-error')
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#else
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- if (ISNAN(dum)) call nwpwxc_stoprun('internal NaN-error')
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+ if (ieee_is_nan(dum)) call nwpwxc_stoprun('internal NaN-error')
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#endif
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! if (dum/=dum) call nwpwxc_stoprun('internal NaN-error')
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if(dum.gt.1.d-8) then
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diff -u -r nwchem-7.0.2/src/selci/conf.F nwchem-7.0.2-patched/src/selci/conf.F
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--- nwchem-7.0.2/src/selci/conf.F 2020-10-13 13:16:27.000000000 +0900
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+++ nwchem-7.0.2-patched/src/selci/conf.F 2022-02-09 16:09:46.000000000 +0900
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@@ -10,7 +10,6 @@
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*
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* $Id$
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*
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-*include "implicit.fh"
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#include "cconf.fh"
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#include "mptr.fh"
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#include "cselcifiles.fh"
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diff -u -r nwchem-7.0.2/src/tools/guess-mpidefs nwchem-7.0.2-patched/src/tools/guess-mpidefs
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--- nwchem-7.0.2/src/tools/guess-mpidefs 2020-10-13 13:16:27.000000000 +0900
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+++ nwchem-7.0.2-patched/src/tools/guess-mpidefs 2022-02-08 14:21:52.000000000 +0900
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@@ -1,10 +1,10 @@
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#!/usr/bin/env bash
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#
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declare -a LIST_MPIFWRAP
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-LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' )
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+LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt')
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export LIST_MPIFWRAP
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declare -a LIST_MPICWRAP
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-LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' )
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+LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc')
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export LIST_MPICWRAP
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function usage()
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{
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