Lindqvist - a blog about Linux and Science. Mostly.
mkdir ~/tmp cd ~/tmp wget ftp://ftp.mozilla.org/pub/mozilla.org/thunderbird/releases/24.1.0/linux-x86_64/en-GB/thunderbird-24.1.0.tar.bz2 tar xvf thunderbird-24.1.0.tar.bz2 cd thunderbird/ sudo mkdir /usr/local/lib/thunderbird-24.1.0 sudo cp * -R /usr/local/lib/thunderbird-24.1.0 sudo rm /usr/local/bin/thunderbird sudo ln -s /usr/local/lib/thunderbird-24.1.0/thunderbird /usr/local/bin/thunderbird
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
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
#P rB3LYP/GEN 5D Opt=() Freq=() SCF=(MaxCycle=128 ) NoSymm Punch=(MO)
The NoSymmetry keyword prevents molecule reorientation and causes all computations to be performed in the input orientation (although the program still attempts to identify the appropriate point group). Symmetry use can be completely disabled by Symmetry=None; use this option if NoSymm generates an error when identifying the point group.
#!/usr/bin/python
import sys
def getrawdata(infile):
f=open(infile,'r')
opt=0
geo=0
struct=[]
structure=[]
energies=[]
energy=[]
for line in f:
if opt==1 and geo==1 and not ("---" in line):
structure+=[line.rstrip()]
if 'Coordinates (Angstroms)' in line:
if opt==0:
opt=1
structure=[]
if opt==1 and "--------------------------" in line:
if geo==0:
geo=1
elif geo==1:
geo=0
opt=0
if 'SCF Done' in line:
energy=filter(None,line.rstrip('\n').split(' '))
# if 'Optimization completed' in line and (opt==0 and geo==0):
energies+=[float(energy[4])]
opt=0
geo=0
struct+=[structure]
structure=[]
return struct, energies
def periodictable(elementnumber):
ptable={1:'H',2:'He',\
3:'Li', 4:'Be',5:'B',6:'C',7:'N',8:'O',9:'F',10:'Ne',\
11:'Na',12:'Mg',13:'Al',14:'Si',15:'P',16:'S',17:'Cl',18:'Ar',\
19:'K',20:'Ca',\
21:'Sc',22:'Ti',23:'V',24:'Cr',25:'Mn',26:'Fe',27:'Co',28:'Ni',29:'Cu',30:'Zn',\
31:'Ga',32:'Ge',33:'As',34:'Se',35:'Br',36:'Kr',\
37:'Rb',38:'Sr',\
39:'Y',40:'Zr',41:'Nb',42:'Mo',43:'Tc',44:'Ru',45:'Rh',46:'Pd',47:'Ag',48:'Cd',\
49:'In',50:'Sn',51:'Sb',52:'Te',53:'I',54:'Xe',\
55:'Cs',56:'Ba',\
57:'La',58:'Ce',59:'Pr',60:'Nd',61:'Pm',62:'Sm',63:'Eu',64:'Gd',65:'Tb',66:'Dy',67:'Ho',68:'Er',69:'Tm',70:'Yb',71:'Lu',\
72:'Hf', 73:'Ta', 74:'W',75:'Re', 76:'Os', 77:'Ir',78:'Pt', 79:'Au', 80:'Hg',\
81:'Tl', 82:'Pb', 83:'Bi',84:'Po',85:'At',86:'Rn',\
87:'Fr',88:'Ra',\
89:'Ac',90:'Th',91:'Pa',92:'U',93:'Np',94:'Pu',95:'Am',96:'Cm',97:'Bk',98:'Cf',99:'Es',100:'Fm',101:'Md',102:'No',\
103:'Lr',104:'Rf',105:'Db',106:'Sg',107:'Bh',108:'Hs',109:'Mt',110:'Ds',111:'Rg',112:'Cn',\
113:'Uut',114:'Fl',115:'Uup',116:'Lv',117:'Uus',118:'Uuo'}
element=ptable[elementnumber]
return element
def genxyzstring(coords,elementnumber):
x_str='%10.5f'% coords[0]
y_str='%10.5f'% coords[1]
z_str='%10.5f'% coords[2]
element=periodictable(int(elementnumber))
xyz_string=element+(3-len(element))*' '+10*' '+\
(8-len(x_str))*' '+x_str+10*' '+(8-len(y_str))*' '+y_str+10*' '+(8-len(z_str))*' '+z_str+'\n'
return xyz_string
def getstructures(rawdata):
n=0
for structure in rawdata:
n=n+1
num="%03d" % (n,)
g=open('structure_'+num+'.xyz','w')
itson=False
cartesian=[]
for item in structure:
coords=filter(None,item.split(' '))
coordinates=[float(coords[3]),float(coords[4]),float(coords[5])]
element=coords[1]
cartesian+=[genxyzstring(coordinates,element)]
g.write(str(len(cartesian))+'\n')
g.write('Structure '+str(n)+'\n')
for line in cartesian:
g.write(line)
g.close()
cartesian=[]
return 0
if __name__ == "__main__":
infile=sys.argv[1]
rawdata,energies=getrawdata(infile)
structures=getstructures(rawdata)
g=open('energies.dat','w')
for n in range(0,len(energies)):
g.write(str(n)+'\t'+str(energies[n])+'\n')
g.close()
cat *.xyz > structures.xyz
ffmpeg -r 2 -i symm.%05d.ppm -vcodec mpeg4 -b 5000k video.avi