The new version can be found here: http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision2-src.2013-10-17.tar.gz
I'm not competent in telling you whether you should upgrade or not, but here's a list over the changed files:
nwchem-6.3.revision2-src.2013-10-17/INSTALL nwchem-6.3.revision2-src.2013-10-17/src/config/makefile.h nwchem-6.3.revision2-src.2013-10-17/src/dplot/create_contour.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/dplot_dump.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/dplot.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/dplot_input.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/get_transden.F nwchem-6.3.revision2-src.2013-10-17/src/mcscf/detci/detci_spin.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_analysis.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_davidson.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_init.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_residual.F nwchem-6.3.revision2-src.2013-10-17/src/nwpw/nwpwlib/Parallel/Parallel-tcgmsg.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_input.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_mo2e_hybrid_2eorb_split.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_mo2e_zones_4a_disk_ga_chop_N5.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_mo2e_zones_4a_disk_ga_N5.F nwchem-6.3.revision2-src.2013-10-17/src/tools/GNUmakefile nwchem-6.3.revision2-src.2013-10-17/src/util/util_nwchem_version.F
In other words, there's been changes to the TDDFT module, to the dplot module, TCE etc.
Looking through the nwchem forum, I think the following posts may hint at what's been changed:
tddft: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id889/Possible_Bug_in_NWCHEM%3A_TD-B97.html
dplot: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1013/Dplot_output_charge_density%2C_tot....html. The integrated (electron) density is printed now.
Not sure about the TCE though.
Here's the (almost fulle) diff -r output:
Only in nwchem-6.3-src.2013-05-28/QA/tests: dplot
diff -r nwchem-6.3-src.2013-05-28/src/config/makefile.h nwchem-6.3.revision2-src.2013-10-17/src/config/makefile.h
2c2
< # $Id: makefile.h 24201 2013-05-09 00:59:44Z edo $
---
> # $Id: makefile.h 24592 2013-09-24 18:49:32Z jhammond $
1171c1171
< GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c22)
---
> GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c22)
1173c1173
< GNUMINOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c24)
---
> GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
1305c1305
< GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c22)
---
> GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c22)
1307c1307
< GNUMINOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c24)
---
> GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
1532c1532
< GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c22)
---
> GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c22)
1534c1534
< GNUMINOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c24)
---
> GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
1697,1700c1697,1704
< ifdef USE_I4FLAGS
< ifeq ($(_FC),gfortran)
< #wrong FOPTIONS += -fdefault-integer-8
< else ifeq ($(_FC),crayftn)
---
> ifeq ($(_FC),gfortran)
> ifdef USE_I4FLAGS
> # FOPTIONS += -fdefault-integer-4
> else
> FOPTIONS += -fdefault-integer-8
> endif
> else ifeq ($(_FC),crayftn)
> ifdef USE_I4FLAGS
1702,1708c1706
< else
< FOPTIONS += -i4
< endif
< else
< ifeq ($(_FC),gfortran)
< FOPTIONS += -fdefault-integer-8
< else ifeq ($(_FC),crayftn)
---
> else
1710,1715c1708,1717
< else
< FOPTIONS += -i8
< endif
< endif
< DEFINES += -DEXT_INT
< MAKEFLAGS = -j 1 --no-print-directory
---
> endif
> else
> ifdef USE_I4FLAGS
> FOPTIONS += -i4
> else
> FOPTIONS += -i8
> endif
> endif
> DEFINES += -DEXT_INT
> MAKEFLAGS = -j 1 --no-print-directory
1954c1956
< GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c22)
---
> GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c22)
1956c1958
< GNUMINOR=$(shell $(FC) -dM -E - < /dev/null | egrep __VERS | cut -c24)
---
> GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
1969a1972,1974
> ifeq ($(GNU_GE_4_6),true)
> FOPTIMIZE += -march=native -mtune=native
> else
1974,1976d1978
< ifeq ($(GNU_GE_4_6),true)
< FOPTIMIZE += -march=native -mtune=native
< else
2198d2199
< EXPLICITF = TRUE
2211a2213
> EXPLICITF = TRUE
2224a2227
> EXPLICITF = TRUE
2247c2250,2251
< #CC = mpicc
---
> FC = mpixlf77_r
>
2248a2253
> CC = mpicc
2251,2253c2256,2258
< FOPTIONS += -g -funderscoring
< FOPTIMIZE += -O3 -ffast-math -Wuninitialized
< FOPTIMIZE += -O0 -g
---
> FOPTIONS += -g -funderscoring -Wuninitialized
> FOPTIMIZE += -O3 -ffast-math
> FDEBUG += -O1 -g
2262c2267,2281
< CORE_LIBS += -llapack -lblas
---
> CORE_LIBS += -llapack $(BLASOPT) -lblas
>
> # Here is an example for ALCF:
> # IBMCMP_ROOT=${IBM_MAIN_DIR}
> # BLAS_LIB=/soft/libraries/alcf/current/xl/BLAS/lib
> # LAPACK_LIB=/soft/libraries/alcf/current/xl/LAPACK/lib
> # ESSL_LIB=/soft/libraries/essl/current/essl/5.1/lib64
> # XLF_LIB=${IBMCMP_ROOT}/xlf/bg/14.1/bglib64
> # XLSMP_LIB=${IBMCMP_ROOT}/xlsmp/bg/3.1/bglib64
> # XLMASS_LIB=${IBMCMP_ROOT}/xlmass/bg/7.3/bglib64
> # MATH_LIBS="-L${XLMASS_LIB} -lmass -L${LAPACK_LIB} -llapack \
> -L${ESSL_LIB} -lesslsmpbg -L${XLF_LIB} -lxlf90_r \
> -L${XLSMP_LIB} -lxlsmp -lxlopt -lxlfmath -lxl \
> -Wl,--allow-multiple-definition"
> # Note that ESSL _requires_ USE_64TO32 on Blue Gene
2265,2266d2283
< FC = mpixlf77_r
< CC = mpixlc_r
2267a2285,2286
> EXPLICITF = TRUE
> CC = mpixlc_r
2274,2278d2292
< ifdef USE_I4FLAGS
< FOPTIONS = -qintsize=4
< else
< FOPTIONS = -qintsize=8
< endif
2280,2284c2294,2318
< FOPTIONS += -qEXTNAME -qxlf77=leadzero
< FOPTIONS += -qstrict -qthreaded -qnosave -g
< FOPTIMIZE += -O2 -qarch=qp -qtune=qp -qcache=auto -qunroll=auto -qfloat=rsqrt
< # FOPTIMIZE += -qhot=level=0
< FDEBUG = -O0
---
> ifdef USE_I4FLAGS
> FOPTIONS = -qintsize=4
> ifeq ($(BLAS_SIZE),8)
> @echo "You cannot use BLAS with 64b integers when"
> @echo "the compiler generates 32b integers (USE_I4FLAGS)!"
> @exit 1
> endif # BLAS_SIZE
> else
> FOPTIONS = -qintsize=8
> ifeq ($(BLAS_SIZE),4)
> ifneq ($(USE_64TO32),y)
> @echo "You cannot use BLAS with 32b integers when"
> @echo "the compiler generates 64b integers unless"
> @echo "you do the 64-to-32 conversion!"
> @exit 1
> endif # USE_64TO32
> endif # BLAS_SIZE
> endif # USE_I4FLAGS
>
> FDEBUG = -g -qstrict -O3
> FOPTIONS += -g -qEXTNAME -qxlf77=leadzero
> FOPTIONS += -qthreaded -qnosave # -qstrict
> # FOPTIMIZE += -g -O3 -qarch=qp -qtune=qp -qcache=auto -qunroll=auto -qfloat=rsqrt
> FOPTIMIZE += -O3 -qarch=qp -qtune=qp -qsimd=auto -qhot=level=1 -qprefetch -qunroll=yes #-qnoipa
> FOPTIMIZE += -qreport -qsource -qlistopt -qlist # verbose compiler output
2425a2460,2466
> ifeq ($(ARMCI_NETWORK),ARMCI)
> ifdef EXTERNAL_ARMCI_PATH
> CORE_LIBS += -L$(EXTERNAL_ARMCI_PATH)/lib -larmci
> else
> CORE_LIBS += -L$(NWCHEM_TOP)/src/tools/install/lib -larmci
> endif
> else
2426a2468
> endif
diff -r nwchem-6.3-src.2013-05-28/src/dplot/create_contour.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/create_contour.F
4c4
< . no_of_spacings,
---
> . no_of_spacings,tol_rho,
7c7
< * $Id: create_contour.F 19697 2010-10-29 16:57:34Z d3y133 $
---
> * $Id: create_contour.F 24552 2013-08-31 21:23:45Z niri $
30a31
> double precision tol_rho
46d46
< Double Precision TOLL
247d246
< TOLL=1.D-15
257c256
<
---
> c
259,271c258,271
< T TOLL,AO_Bas_Han,g_Dns,
< & nbf_ao_mxnbf_ce,nAtom,1,1,1,
< U 1,ngrpp,nBF,mBF,.false.,1,
< & Dbl_mb(k_FMat),Dbl_mb(k_PMat),
< & Dbl_mb(k_BMat),0d0,
< & Dbl_mb(k_Scr1),0,0d0,Int_mb(k_ibf),
< & Int_mb(k_iniz),Int_mb(k_ifin),
< & Values(iOffg),0,
< & dbl_mb(irchi_atom), 0,
< & dbl_mb(k_rdat), int_mb(k_cetobfr),1d0,
< & 0, 0, .false. )
<
<
---
> T tol_rho,
> & AO_Bas_Han,
> & g_Dns,
> & nbf_ao_mxnbf_ce,
> & nAtom,
> & 1,1,1,
> U 1,ngrpp,nBF,mBF,.false.,1,
> & Dbl_mb(k_FMat),Dbl_mb(k_PMat),Dbl_mb(k_BMat),0d0,
> & Dbl_mb(k_Scr1),0,0d0,Int_mb(k_ibf),
> & Int_mb(k_iniz),Int_mb(k_ifin), Values(iOffg),0,
> & dbl_mb(irchi_atom),0,
> & dbl_mb(k_rdat),int_mb(k_cetobfr),100.d0,
> & 0, .false. )
> c
diff -r nwchem-6.3-src.2013-05-28/src/dplot/dplot_dump.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/dplot_dump.F
3c3
< , natom,xyz,charge,volume,
---
> , natom,xyz,charge,volume,tol_rho,
17c17
< double precision spread(3),step(3),angle(3)
---
> double precision spread(3),step(3),angle(3),tol_rho
34,35c34,35
< Write(Out_Unit,*)Title
< Write(Out_Unit,*) 'Total Density'
---
> Write(Out_Unit,*)"Cube file generated by NWChem"
> Write(Out_Unit,*) Title
80c80,81
< if(lgaussian) then
---
> c
> if(lgaussian) then ! for cube files
85,86c86
< if(abs(values(i)).lt.1d-10)
< . values(i)=0d0
---
> if(abs(values(i)).lt.tol_rho) values(i)=0d0
113c113
< c $Id: dplot_dump.F 21176 2011-10-10 06:35:49Z d3y133 $
---
> c $Id: dplot_dump.F 24552 2013-08-31 21:23:45Z niri $
diff -r nwchem-6.3-src.2013-05-28/src/dplot/dplot.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/dplot.F
3c3
< * $Id: dplot.F 24177 2013-05-03 20:42:30Z d3y133 $
---
> * $Id: dplot.F 24552 2013-08-31 21:23:45Z niri $
59a60
> double precision tol_rho
120a122,125
> c -- Read tol_rho
> if (.not. rtdb_get(rtdb, 'dplot:tol_rho', mt_dbl, 1,
> & tol_rho)) call errquit('dpinput:rtdbget failed',11, RTDB_ERR)
> c
498a504,505
> call int_init(rtdb,1,AO_Bas_Han)
> if (iproc.eq.0) write(luout,*) ' Root: ', iroot
500a508
> call int_terminate()
563c571
< . no_of_spacings,
---
> . no_of_spacings, tol_rho,
607c615
< , natom,dbl_mb(k_xyz),dbl_mb(k_charge),volume,
---
> , natom,dbl_mb(k_xyz),dbl_mb(k_charge),volume,tol_rho,
diff -r nwchem-6.3-src.2013-05-28/src/dplot/dplot_input.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/dplot_input.F
3c3
< * $Id: dplot_input.F 22941 2012-09-30 02:37:23Z niri $
---
> * $Id: dplot_input.F 24552 2013-08-31 21:23:45Z niri $
22c22
< Parameter (Num_Dirs = 15)
---
> Parameter (Num_Dirs = 16)
40a41
> double precision tol_rho
45c46
< A 'dos',
---
> A 'dos','tol_rho',
61c62,63
< dodos =.false.
---
> dodos =.false.
> iroot = 1
103c105
< & 900, 964, 1997, 9999) ind
---
> & 900, 964, 1997, 1998, 9999) ind
162d163
< iroot = 0
252a254
> c
255a258
> c
258a262,269
> c
> 1998 continue
> tol_rho = 1d-15
> If (.not. inp_f(tol_rho))
> & Call ErrQuit('DPlot_Input: failed to read tol_rho',0,
> & INPUT_ERR)
> goto 10
> c
339a351,356
> *
> If (.not.rtdb_put(rtdb,'dplot:tol_rho',mt_dbl,
> & 1,tol_rho))
> & Call ErrQuit('DPlot_Input: rtdb_put failed - tol_rho',0,
> & RTDB_ERR)
> *
diff -r nwchem-6.3-src.2013-05-28/src/dplot/get_transden.F nwchem-6.3.revision2-src.2013-10-17/src/dplot/get_transden.F
4c4
< & g_movecs, g_dens)
---
> & g_movecs, g_tdens)
24c24
< integer basis ! AO basis set handle
---
> integer basis ! AO basis set handle
26c26
< integer g_dens(ipol) ! Number of AO basis functions
---
> integer g_tdens(ipol) ! Transition density matrix
36c36,37
< double precision r
---
> integer icntr,itmom
> double precision r,cntr(3),tmom(20)
54a56
> call ga_sync()
58a61
> c initialization
60c63
< call ga_zero(g_dens(i))
---
> call ga_zero(g_tdens(i))
61a65,70
> do icntr=1,3
> cntr(icntr)=0.0d0
> enddo
> do itmom=1,20
> tmom(itmom)=0.0d0
> enddo
77a87,91
> if (ipol.eq.1) nocc(2)=0
> if (ipol.eq.1) nmo(2)=0
> if (ipol.eq.1) nfc(2)=0
> if (ipol.eq.1) nfv(2)=0
> c
119c133
< open(unit=69,file=filename,form='formatted',
---
> open(unit=69,file=filename,form='formatted',
133,135c147,150
< read(69,*) r ! energy of root
< do i=1,ipol
< if (tda) then
---
> if (tda) then
> read(69,*) r ! energy of root
> read(69,*) r ! s2_save(n)
> do i=1,ipol
140c155,159
< else
---
> end do ! ipol
> else ! full tddft
> read(69,*) r ! energy of root
> read(69,*) r ! s2_save(n)
> do i=1,ipol
144a164,166
> end do ! ipol
> c
> do i=1,ipol
149,150c171,172
< end if ! tda
< end do ! ipol
---
> end do ! ipol
> end if ! tda
152c174,175
< close(unit=69,status='keep',err=1002) ! file
---
> close(unit=69,status='keep',err=1002) ! file
> ok = 1
153a177,178
> c
> call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0)
159c184
< do i=1,ipol
---
> do i=1,ipol
162c187
< enddo
---
> enddo
169c194,195
< call ga_copy(g_temp(i),g_dens(i))
---
> call multipole_density(basis,cntr,3,g_temp(i),tmom,20) ! transition moments
> call ga_copy(g_temp(i),g_tdens(i))
174c200,203
< call tddft_transfm(iroot,g_y,g_movecs,nbf_ao,nocc,nmo,
---
> do i = 1,ipol
> call ga_zero(g_temp(i))
> end do
> call tddft_transfm(iroot,g_y,g_movecs,nbf_ao,nocc,nmo,
177,180c206,210
< c accumulate the Y component of the transition density matrix
< do i = 1,ipol
< call ga_add(1.d0,g_dens(i),1.d0,g_temp(i),g_dens(i))
< end do
---
> c accumulate the Y component of the transition density matrix
> do i = 1,ipol
> call multipole_density(basis,cntr,3,g_temp(i),tmom,20) ! transition moments
> call ga_add(1.d0,g_tdens(i),1.d0,g_temp(i),g_tdens(i))
> end do
182a213,229
> if (ipol.eq.1) then
> do i=1,20
> tmom(i)=tmom(i)*dsqrt(2.0d0)
> enddo
> end if
> c
> if (ga_nodeid().eq.0) then
> write(luout,*) " *** tmom(2)***: ", tmom(2)
> write(luout,*) " *** tmom(3)***: ", tmom(3)
> write(luout,*) " *** tmom(4)***: ", tmom(4)
> end if
> c
> c symmetrize the transition density matrix
> do i = 1,ipol
> call ga_symmetrize(g_tdens(i))
> enddo
> c
186c233
< Call GA_dAdd(1.d0,g_dens(1),1.d0,g_dens(2),g_dens(1))
---
> Call GA_dAdd(1.d0,g_tdens(1),1.d0,g_tdens(2),g_tdens(1))
188c235
< Call GA_dAdd(1.d0,g_dens(1),-1.d0,g_dens(2),g_dens(1))
---
> Call GA_dAdd(1.d0,g_tdens(1),-1.d0,g_tdens(2),g_tdens(1))
191c238
< Call GA_Copy(g_dens(2),g_dens(1))
---
> Call GA_Copy(g_tdens(2),g_tdens(1))
194a242
> c cleanup
diff -r nwchem-6.3-src.2013-05-28/src/mcscf/detci/detci_spin.F nwchem-6.3.revision2-src.2013-10-17/src/mcscf/detci/detci_spin.F
12c12
< * $Id: detci_spin.F 23708 2013-03-08 21:13:06Z bert $
---
> * $Id: detci_spin.F 24317 2013-06-12 16:58:14Z d3y133 $
162c162,163
< call ga_access(g_civec, blo, bhi, alo, ahi, k_xxci, bdim)
---
> if (bhi.gt.0.and.ahi.gt.0) then
> call ga_access(g_civec, blo, bhi, alo, ahi, k_xxci, bdim)
164c165
< c Allocate scatter data block and pointer blocks
---
> c Allocate scatter data block and pointer blocks
166,203c167,206
< scat_dim = 40000
< if (.not.ma_push_get(MT_DBL, scat_dim, 'detci:lowdin',
< $ l_xa, k_xa))
< $ call errquit('detci: cannot allocate xa lowdin',0, MA_ERR)
< if (.not.ma_push_get(MT_INT, scat_dim, 'detci:lowdin',
< $ l_ib, k_ib))
< $ call errquit('detci: cannot allocate ib lowdin',0, MA_ERR)
< if (.not.ma_push_get(MT_INT, scat_dim, 'detci:lowdin',
< $ l_ia, k_ia))
< $ call errquit('detci: cannot allocate ia lowdin',0, MA_ERR)
< do istra = alo, ahi
< call ifill((detci_maxorb*detci_maxorb),0,eij,1)
< call ifill((detci_maxorb*detci_maxorb),0,pij,1)
< do iex=1,nexa
< eij(exa(6,iex,istra),exa(5,iex,istra)) = exa(1,iex,istra)
< pij(exa(6,iex,istra),exa(5,iex,istra)) = exa(4,iex,istra)
< enddo
< offset=(istra-alo)*bdim-blo
< do istrb = blo, bhi
< val = -dbl_mb(k_xxci+offset+istrb)
< if (dabs(val).gt.1.0d-14) then
< do iex=1,nexb
< iib = exb(5,iex,istrb)
< jjb = exb(6,iex,istrb)
< if ((eij(iib,jjb).ne.0).and.(pij(iib,jjb).ne.0)) then
< jstrb = exb(1,iex,istrb)
< jstra = eij(iib,jjb)
< xx = val*pij(iib,jjb)*exb(4,iex,istrb)
< if (dabs(xx).gt.1.0d-14) then
< isc=isc+1
< dbl_mb(k_xa+isc-1)=xx
< int_mb(k_ib+isc-1)=jstrb
< int_mb(k_ia+isc-1)=jstra
< if (isc.eq.scat_dim) then
< call ga_scatter_acc(g_pvec,dbl_mb(k_xa),
< & int_mb(k_ib),int_mb(k_ia),isc,1.0d0)
< isc=0
< endif
---
> scat_dim = 40000
> if (.not.ma_push_get(MT_DBL, scat_dim, 'detci:lowdin',
> $ l_xa, k_xa))
> $ call errquit('detci: cannot allocate xa lowdin',0, MA_ERR)
> if (.not.ma_push_get(MT_INT, scat_dim, 'detci:lowdin',
> $ l_ib, k_ib))
> $ call errquit('detci: cannot allocate ib lowdin',0, MA_ERR)
> if (.not.ma_push_get(MT_INT, scat_dim, 'detci:lowdin',
> $ l_ia, k_ia))
> $ call errquit('detci: cannot allocate ia lowdin',0, MA_ERR)
> do istra = alo, ahi
> call ifill((detci_maxorb*detci_maxorb),0,eij,1)
> call ifill((detci_maxorb*detci_maxorb),0,pij,1)
> do iex=1,nexa
> eij(exa(6,iex,istra),exa(5,iex,istra)) = exa(1,iex,istra)
> pij(exa(6,iex,istra),exa(5,iex,istra)) = exa(4,iex,istra)
> enddo
> offset=(istra-alo)*bdim-blo
> do istrb = blo, bhi
> val = -dbl_mb(k_xxci+offset+istrb)
> if (dabs(val).gt.1.0d-14) then
> do iex=1,nexb
> iib = exb(5,iex,istrb)
> jjb = exb(6,iex,istrb)
> if ((eij(iib,jjb).ne.0).and.(pij(iib,jjb).ne.0))
> & then
> jstrb = exb(1,iex,istrb)
> jstra = eij(iib,jjb)
> xx = val*pij(iib,jjb)*exb(4,iex,istrb)
> if (dabs(xx).gt.1.0d-14) then
> isc=isc+1
> dbl_mb(k_xa+isc-1)=xx
> int_mb(k_ib+isc-1)=jstrb
> int_mb(k_ia+isc-1)=jstra
> if (isc.eq.scat_dim) then
> call ga_scatter_acc(g_pvec,dbl_mb(k_xa),
> & int_mb(k_ib),int_mb(k_ia),isc,1.0d0)
> isc=0
> endif
> endif
205,210c208,212
< endif
< enddo
< endif
< enddo
< enddo
< if (isc.gt.0) call ga_scatter_acc(g_pvec,dbl_mb(k_xa),
---
> enddo
> endif
> enddo
> enddo
> if (isc.gt.0) call ga_scatter_acc(g_pvec,dbl_mb(k_xa),
212c214,221
< call ga_release(g_civec, blo, bhi, alo, ahi)
---
> call ga_release(g_civec, blo, bhi, alo, ahi)
> if (.not.ma_pop_stack(l_ia))
> $ call errquit('cannot pop stack ia detci:lowdin',0, MA_ERR)
> if (.not.ma_pop_stack(l_ib))
> $ call errquit('cannot pop stack ib detci:lowdin',0, MA_ERR)
> if (.not.ma_pop_stack(l_xa))
> $ call errquit('cannot pop stack xa detci:lowdin',0, MA_ERR)
> endif
214,219d222
< if (.not.ma_pop_stack(l_ia))
< $ call errquit('cannot pop stack ia detci:lowdin',0, MA_ERR)
< if (.not.ma_pop_stack(l_ib))
< $ call errquit('cannot pop stack ib detci:lowdin',0, MA_ERR)
< if (.not.ma_pop_stack(l_xa))
< $ call errquit('cannot pop stack xa detci:lowdin',0, MA_ERR)
diff -r nwchem-6.3-src.2013-05-28/src/nwdft/lr_tddft/tddft_analysis.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_analysis.F
6c6
< c $Id: tddft_analysis.F 24091 2013-04-17 17:22:55Z bert $
---
> c $Id: tddft_analysis.F 24553 2013-08-31 21:27:02Z niri $
179a180,182
> double precision s2_save(nroots)
> logical lstores2
> double precision s2_tmp(nroots)
219c222
< c CI Vectors file
---
> c CI Vectors file
222a226,239
> if (lcivecs) then
> do n=1,nroots
> if (ipol.eq.2) then ! unrestricted
> s2_save(n) = 0.0d0
> s2_tmp(n) = 0.0d0
> elseif (singlet) then ! restricted singlets
> s2_save(n) = 0.0d0
> s2_tmp(n) = 0.0d0
> elseif (triplet) then ! restricted triplets
> s2_save(n) = 2.0d0
> s2_tmp(n) = 2.0d0
> endif
> enddo
> endif
459,494d475
< c --------------------
< c Solution vector file
< c --------------------
< c
< if (.not.rtdb_cget(rtdb,'tddft:civecs',1,fn_civecs))
< 1 call errquit('tddft_analysis: failed to read vector',0)
< c
< len_fn_civecs = inp_strlen(fn_civecs)
< if (singlet) fn_civecs=fn_civecs(1:len_fn_civecs)//"_singlet"
< if (triplet) fn_civecs=fn_civecs(1:len_fn_civecs)//"_triplet"
< c
< if (nodezero.and.lcivecs) then
< write(luout,*) "fn_civecs: ",fn_civecs
< call util_file_name_resolve(fn_civecs, .false.)
< open(unit=69,file=fn_civecs,form='formatted',status='unknown')
< write(LuOut,2010) fn_civecs
< rewind(69)
< write(69,*) tda
< write(69,*) ipol
< write(69,*) nroots
< if (ipol.eq.1) nocc(2) = 0
< write(69,*) nocc(1),nocc(2)
< if (ipol.eq.1) nmo(2) = 0
< write(69,*) nmo(1),nmo(2)
< if (ipol.eq.1) nfc(2) = 0
< write(69,*) nfc(1),nfc(2)
< if (ipol.eq.1) nfv(2) = 0
< write(69,*) nfv(1),nfv(2)
< if (ipol.eq.1) nov(2) = 0
< write(69,*) nov(1),nov(2)
< write(69,*)
< endif ! nodezero
< c
< 2000 format(/,2x,'No CI vector file is created')
< 2010 format(/,2x,'CI vectors are stored in ',a32)
< c
517,530d497
< c Write out solution vectors: X (Y=0 in TDA)
< c
< if (nodezero.and.lcivecs) then
< do n=1,nroots
< write(69,*)apbval(n) ! energy of the root
< do i=1,ipol
< do m=1,nov(i)
< call ga_get(g_x(i),m,m,n,n,r,1)
< write(69,*) r
< enddo ! nov
< enddo ! ipol
< enddo ! nroots
< endif ! nodezero and lcivecs
< c
557,578d523
< c g_x = X+Y and g_y = X-Y
< c Write out vectors: X+Y and X-Y
< c
< if (nodezero.and.lcivecs) then
< do n=1,nroots
< write(69,*)apbval(n) ! energy of the root
< do i=1,ipol
< do m=1,nov(i)
< call ga_get(g_x(i),m,m,n,n,r,1) ! X vectors
< write(69,*) r
< enddo ! nov
< enddo ! ipol
< c
< do i=1,ipol
< do m=1,nov(i)
< call ga_get(g_y(i),m,m,n,n,r,1) ! Y vectors
< write(69,*) r
< enddo ! nov
< enddo ! ipol
< enddo ! nroots
< endif ! nodezero or lcivecs
< c
588,589d532
< if (nodezero.and.lcivecs) close(unit=69)
< c
652,653c595
<
<
---
> c
877a820
> if (lcivecs) s2_save(n) = s2
1662a1606,1730
> c
> c ----------------------------------------------------------------------
> c Store the <S2> value for the first cycle of a TDDFT
> c optimization in the RTDB. This will allow us to use it as a reference
> c for all optimization cycles.
> c ----------------------------------------------------------------------
> c
> if (lcivecs) then
> lstores2 = .false.
> c Check if <S2> is already in the RTDB. If it is, we don't do anything
> c else. Otherwise, we write s2_save to the RTDB. This only happens if
> c tddft_grad:s2 doesn't exist.
> if (.not.rtdb_get(rtdb,'tddft_grad:s2',mt_dbl,nroots,s2_tmp))
> 1 lstores2 = .true.
> if (lstores2) then
> if (.not.rtdb_put(rtdb,'tddft_grad:s2',mt_dbl,nroots,s2_save))
> 1 call errquit('tddft_analysis: failed to store s2', 0,
> 2 RTDB_ERR)
> endif
> endif
> c
> c ---------------------------
> c Handle solution vector file
> c ---------------------------
> c
> c On top of what was present originally for storing
> c the excited state information, we also need <S2> for unrestricted
> c calculations. This is required because we store every state and
> c it is possible that the states reorder. We can't use the character
> c of singlet and triplet states to identify states since they can be
> c similar.
> c
> if (.not.rtdb_cget(rtdb,'tddft:civecs',1,fn_civecs))
> 1 call errquit('tddft_analysis: failed to read vector',0,
> 2 RTDB_ERR)
> c
> len_fn_civecs = inp_strlen(fn_civecs)
> if (singlet) fn_civecs=fn_civecs(1:len_fn_civecs)//"_singlet"
> if (triplet) fn_civecs=fn_civecs(1:len_fn_civecs)//"_triplet"
> c
> if (nodezero.and.lcivecs) then
> write(luout,*) "fn_civecs: ",fn_civecs
> call util_file_name_resolve(fn_civecs, .false.)
> open(unit=69,file=fn_civecs,form='formatted',status='unknown')
> write(LuOut,2010) fn_civecs
> rewind(69)
> write(69,*) tda
> write(69,*) ipol
> write(69,*) nroots
> if (ipol.eq.1) nocc(2) = 0
> write(69,*) nocc(1),nocc(2)
> if (ipol.eq.1) nmo(2) = 0
> write(69,*) nmo(1),nmo(2)
> if (ipol.eq.1) nfc(2) = 0
> write(69,*) nfc(1),nfc(2)
> if (ipol.eq.1) nfv(2) = 0
> write(69,*) nfv(1),nfv(2)
> if (ipol.eq.1) nov(2) = 0
> write(69,*) nov(1),nov(2)
> write(69,*)
> endif ! nodezero
> c
> 2000 format(/,2x,'No CI vector file is created')
> 2010 format(/,2x,'CI vectors are stored in ',a32)
> c
> c ------------
> c Tamm-Dancoff
> c ------------
> c
> c Modified for RPA with B = 0
> c
> if (tda) then
> c
> c Write out solution vectors: X (Y=0 in TDA)
> c
> if (nodezero.and.lcivecs) then
> do n=1,nroots
> write(69,*)apbval(n) ! energy of the root
> write(69,*)s2_save(n) ! <S2> value of the root
> do i=1,ipol
> do m=1,nov(i)
> call ga_get(g_x(i),m,m,n,n,r,1)
> write(69,*) r
> enddo ! nov
> enddo ! ipol
> enddo ! nroots
> endif ! nodezero and lcivecs
> c
> c --------------------
> c Full linear response
> c --------------------
> c
> else ! full tddft
> c
> c g_x = X+Y and g_y = X-Y
> c
> do i=1,ipol
> call ga_add(1.0d0,g_x(i), 1.0d0,g_y(i),g_x(i)) ! X+Y
> call ga_add(1.0d0,g_x(i),-2.0d0,g_y(i),g_y(i)) ! X+Y-2Y = X-Y
> enddo
> c
> c Write out vectors: X+Y and X-Y
> c
> if (nodezero.and.lcivecs) then
> do n=1,nroots
> write(69,*)apbval(n) ! energy of the root
> write(69,*)s2_save(n) ! <S2> value of the root
> do i=1,ipol
> do m=1,nov(i)
> call ga_get(g_x(i),m,m,n,n,r,1) ! X vectors
> write(69,*) r
> enddo ! nov
> enddo ! ipol
> c
> do i=1,ipol
> do m=1,nov(i)
> call ga_get(g_y(i),m,m,n,n,r,1) ! Y vectors
> write(69,*) r
> enddo ! nov
> enddo ! ipol
> enddo ! nroots
> endif ! nodezero or lcivecs
> endif ! tda
> c
> if (nodezero.and.lcivecs) close(unit=69)
diff -r nwchem-6.3-src.2013-05-28/src/nwdft/lr_tddft/tddft_davidson.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_davidson.F
8c8
< c $Id: tddft_davidson.F 24076 2013-04-15 16:00:42Z niri $
---
> c $Id: tddft_davidson.F 24309 2013-06-06 18:30:18Z niri $
178d177
< integer vshift
254,259d252
< c Get reference virtual state
< c --------------------------------------------
< if (.not.rtdb_get(rtdb,'tddft:vshift',mt_int,1,vshift))
< & vshift = 0
< c
< c --------------------------------------------
481c474
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
485c478
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
500c493
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
520c513
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
664c657
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
668c661
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
683c676
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
703c696
< 2 lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 2 lowin,owstart,owend,lewin,ewinl,ewinh)
801c794
< 7 diff_max,lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 7 diff_max,lowin,owstart,owend,lewin,ewinl,ewinh)
diff -r nwchem-6.3-src.2013-05-28/src/nwdft/lr_tddft/tddft_init.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_init.F
10c10
< c $Id: tddft_init.F 22895 2012-09-23 01:19:55Z niri $
---
> c $Id: tddft_init.F 24357 2013-07-01 22:46:52Z edo $
112a113,114
> logical xc_got2nd
> external xc_got2nd
125a128,132
>
> if(.not.xc_got2nd()) call errquit(
> A 'analytic 2nds not ready for these XC functionals',0,
> & CAPMIS_ERR)
>
diff -r nwchem-6.3-src.2013-05-28/src/nwdft/lr_tddft/tddft_residual.F nwchem-6.3.revision2-src.2013-10-17/src/nwdft/lr_tddft/tddft_residual.F
7c7
< 6 diff_max,lowin,owstart,owend,lewin,ewinl,ewinh,vshift)
---
> 6 diff_max,lowin,owstart,owend,lewin,ewinl,ewinh)
9c9
< c $Id: tddft_residual.F 24037 2013-04-11 21:10:58Z bert $
---
> c $Id: tddft_residual.F 24309 2013-06-06 18:30:18Z niri $
88d87
< integer vshift
828,832c827
< if (vshift.gt.0) then
< k=nocc(i)+1+vshift
< else
< k=mod(l-1,nmo(i)-nfv(i)-nocc(i))+nocc(i)+1
< end if
---
> k=mod(l-1,nmo(i)-nfv(i)-nocc(i))+nocc(i)+1
929,933c924
< if (vshift.gt.0) then
< k=nocc(i)+1+vshift
< else
< k=mod(l-1,nmo(i)-nfv(i)-nocc(i))+nocc(i)+1
< end if
---
> k=mod(l-1,nmo(i)-nfv(i)-nocc(i))+nocc(i)+1
diff -r nwchem-6.3-src.2013-05-28/src/nwpw/nwpwlib/Parallel/Parallel-tcgmsg.F nwchem-6.3.revision2-src.2013-10-17/src/nwpw/nwpwlib/Parallel/Parallel-tcgmsg.F
2c2
< * $Id: Parallel-tcgmsg.F 22562 2012-06-05 21:17:04Z bylaska $
---
> * $Id: Parallel-tcgmsg.F 24308 2013-06-06 03:34:42Z jhammond $
894c894
< /* determine psr - should be made w/o using tmp array! */
---
> c /* determine psr - should be made w/o using tmp array! */
1033c1033
< /* determine psr - should be made w/o using tmp array! */
---
> c /* determine psr - should be made w/o using tmp array! */
diff -r nwchem-6.3-src.2013-05-28/src/tce/tce_input.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_input.F
6c6
< c $Id: tce_input.F 24178 2013-05-03 22:05:45Z kowalski $
---
> c $Id: tce_input.F 24360 2013-07-02 18:09:01Z jhammond $
14c14
< c [FREEZE [[core] (atomic || <integer nfzc default 0>)] \
---
> c [FREEZE [[core] (atomic || <integer nfzc default 0>)]
16,18c16,18
< c [(LCCD||CCD||CCSD||LCCSD||CCSDT||CCSDTQ|| \
< c CCSD(T)||CCSD[T]||QCISD||CISD||CISDT||CISDTQ|| \
< c MBPT2||MBPT3||MBPT4||MP2||MP3||MP4|| \
---
> c [(LCCD||CCD||CCSD||LCCSD||CCSDT||CCSDTQ||
> c CCSD(T)||CCSD[T]||QCISD||CISD||CISDT||CISDTQ||
> c MBPT2||MBPT3||MBPT4||MP2||MP3||MP4||
diff -r nwchem-6.3-src.2013-05-28/src/tce/tce_mo2e_hybrid_2eorb_split.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_mo2e_hybrid_2eorb_split.F
3c3
< C $Id: tce_mo2e_hybrid_2eorb_split.F 19706 2010-10-29 17:52:31Z d3y133 $
---
> C $Id: tce_mo2e_hybrid_2eorb_split.F 24292 2013-06-04 01:26:22Z edo $
780c780
< next = nxtask(-nprocs)
---
> next = nxtask(-nprocs,1)
1070c1070
< next = nxtask(-nprocs)
---
> next = nxtask(-nprocs,1)
1297c1297
< next = nxtask(-nprocs)
---
> next = nxtask(-nprocs,1)
1543c1543
< next = nxtask(-nprocs)
---
> next = nxtask(-nprocs,1)
1734c1734
< next = nxtask(-nprocs)
---
> next = nxtask(-nprocs,1)
diff -r nwchem-6.3-src.2013-05-28/src/tce/tce_mo2e_zones_4a_disk_ga_chop_N5.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_mo2e_zones_4a_disk_ga_chop_N5.F
4c4
< C $Id: tce_mo2e_zones_4a_disk_ga_chop_N5.F 19706 2010-10-29 17:52:31Z d3y133 $
---
> C $Id: tce_mo2e_zones_4a_disk_ga_chop_N5.F 24330 2013-06-19 22:02:55Z kowalski $
480,483c480,489
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g3b-1),nalength(azone4),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g3b-1),nalength(azone4),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> c old transpositions
> call TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),nalength(azone4),
> & int_mb(k_range_alpha+g3b-1),
> & 1,2,4,3,1.0d0)
> c
517,520c523,530
< CALL TCE_SORT_4KG_(dbl_mb(k_4a),dbl_mb(k_aux),
< & nalength(azone3),nalength(azone4),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_4a),dbl_mb(k_aux),
> ccx & nalength(azone3),nalength(azone4),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> call TCE_SORT_4(dbl_mb(k_4a),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),nalength(azone4),
> & nalength(azone3),
> & 1,2,4,3,1.0d0)
553,556c563,572
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g3b-1),nalength(azone3),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g3b-1),nalength(azone3),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> 1 nalength(azone2),nalength(azone1),nalength(azone3),
> 2 int_mb(k_range_alpha+g3b-1),
> 3 1,2,4,3,1.0d0)
> c
616,619c632,641
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g3b-1),nalength(azone4),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g3b-1),nalength(azone4),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),nalength(azone4),
> & int_mb(k_range_alpha+g3b-1),
> & 1,2,4,3,1.0d0)
> c
813,816c835,844
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< &nalength(azone1),int_mb(k_range_alpha+g2b-1),
< &1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx &nalength(azone1),int_mb(k_range_alpha+g2b-1),
> ccx &1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & int_mb(k_range_alpha+g2b-1),nalength(azone1),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
> c
853,856c881,889
< CALL TCE_SORT_4KG_(dbl_mb(k_2g2a),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< & nalength(azone1),nalength(azone2),
< & 1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_2g2a),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx & nalength(azone1),nalength(azone2),
> ccx & 1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_2g2a),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
890,893c923,932
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< &nalength(azone2),int_mb(k_range_alpha+g2b-1),
< &1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx &nalength(azone2),int_mb(k_range_alpha+g2b-1),
> ccx &1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & int_mb(k_range_alpha+g2b-1),nalength(azone2),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
> c
959,962c998,1007
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< &nalength(azone1),int_mb(k_range_alpha+g2b-1),
< &1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx &nalength(azone1),int_mb(k_range_alpha+g2b-1),
> ccx &1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & int_mb(k_range_alpha+g2b-1),nalength(azone1),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
> c
diff -r nwchem-6.3-src.2013-05-28/src/tce/tce_mo2e_zones_4a_disk_ga_N5.F nwchem-6.3.revision2-src.2013-10-17/src/tce/tce_mo2e_zones_4a_disk_ga_N5.F
4c4
< C $Id: tce_mo2e_zones_4a_disk_ga_N5.F 19706 2010-10-29 17:52:31Z d3y133 $
---
> C $Id: tce_mo2e_zones_4a_disk_ga_N5.F 24328 2013-06-19 17:52:34Z kowalski $
440,443c440,449
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g3b-1),nalength(azone4),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g3b-1),nalength(azone4),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> c old transpositions
> call TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),nalength(azone4),
> & int_mb(k_range_alpha+g3b-1),
> & 1,2,4,3,1.0d0)
> c
477,480c483,491
< CALL TCE_SORT_4KG_(dbl_mb(k_4a),dbl_mb(k_aux),
< & nalength(azone3),nalength(azone4),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_4a),dbl_mb(k_aux),
> ccx & nalength(azone3),nalength(azone4),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> call TCE_SORT_4(dbl_mb(k_4a),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),nalength(azone4),
> & nalength(azone3),
> & 1,2,4,3,1.0d0)
> c
513,516c524,533
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g3b-1),nalength(azone3),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g3b-1),nalength(azone3),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> 1 nalength(azone2),nalength(azone1),nalength(azone3),
> 2 int_mb(k_range_alpha+g3b-1),
> 3 1,2,4,3,1.0d0)
> c
576,579c593,602
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g3b-1),nalength(azone4),
< & nalength(azone1),nalength(azone2),
< &2,1,3,4,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g3b-1),nalength(azone4),
> ccx & nalength(azone1),nalength(azone2),
> ccx &2,1,3,4,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),nalength(azone4),
> & int_mb(k_range_alpha+g3b-1),
> & 1,2,4,3,1.0d0)
> c
775,778c798,807
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< &nalength(azone1),int_mb(k_range_alpha+g2b-1),
< &1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx &nalength(azone1),int_mb(k_range_alpha+g2b-1),
> ccx &1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & int_mb(k_range_alpha+g2b-1),nalength(azone1),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
> c
815,818c844,852
< CALL TCE_SORT_4KG_(dbl_mb(k_2g2a),dbl_mb(k_aux),
< & int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< & nalength(azone1),nalength(azone2),
< & 1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_2g2a),dbl_mb(k_aux),
> ccx & int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx & nalength(azone1),nalength(azone2),
> ccx & 1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_2g2a),dbl_mb(k_aux),
> & nalength(azone2),nalength(azone1),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
852,855c886,895
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< &nalength(azone2),int_mb(k_range_alpha+g2b-1),
< &1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx &nalength(azone2),int_mb(k_range_alpha+g2b-1),
> ccx &1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & int_mb(k_range_alpha+g2b-1),nalength(azone2),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
> c
921,924c961,970
< CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
< &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
< &nalength(azone1),int_mb(k_range_alpha+g2b-1),
< &1,2,4,3,1.0d0)
---
> ccx CALL TCE_SORT_4KG_(dbl_mb(k_integral),dbl_mb(k_aux),
> ccx &int_mb(k_range_alpha+g4b-1),int_mb(k_range_alpha+g3b-1),
> ccx &nalength(azone1),int_mb(k_range_alpha+g2b-1),
> ccx &1,2,4,3,1.0d0)
> c old transposition
> CALL TCE_SORT_4(dbl_mb(k_integral),dbl_mb(k_aux),
> & int_mb(k_range_alpha+g2b-1),nalength(azone1),
> & int_mb(k_range_alpha+g3b-1),int_mb(k_range_alpha+g4b-1),
> & 2,1,3,4,1.0d0)
> c
1011c1057
< c write(6,*)'DONE --- DONE ---- DONE ---- DONE'
---
> c write(6,*)'DONE --- DONE ---- DONE ---- DONE'
diff -r nwchem-6.3-src.2013-05-28/src/tools/GNUmakefile nwchem-6.3.revision2-src.2013-10-17/src/tools/GNUmakefile
335a336,338
> ifdef EXTERNAL_ARMCI_PATH
> MAYBE_ARMCI = --with-armci=$(EXTERNAL_ARMCI_PATH)
> else
336a340
> endif
diff -r nwchem-6.3-src.2013-05-28/src/util/util_nwchem_version.F nwchem-6.3.revision2-src.2013-10-17/src/util/util_nwchem_version.F
4c4
< nwrev="24277"
---
> nwrev="24652"
Only in nwchem-6.3-src.2013-05-28/: svnlog
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