diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/raman_displ.patch')
| -rwxr-xr-x | var/spack/repos/builtin/packages/nwchem/raman_displ.patch | 311 |
1 files changed, 311 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch new file mode 100755 index 0000000000..7ff9b65ea5 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch @@ -0,0 +1,311 @@ +Index: src/property/raman_input.F +=================================================================== +--- src/property/raman_input.F (revision 28032) ++++ src/property/raman_input.F (revision 28033) +@@ -47,6 +47,7 @@ + c + c set some defaults + c ++ field=' ' + plot = 'normal' ! normal or resonance + line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape + width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm +@@ -54,7 +55,6 @@ + hyperraman = .false. ! flag to calculate hyperaman terms + vroa = .false. ! flag to calculate vibrational raman spec + rmmodes = 0 +- first = 7 + last = 10000 + low = 0.0D+00 + high = 100000.0D+00 +@@ -132,9 +132,9 @@ + else if(inp_compare(.false.,'first',test)) then + if(.not. inp_i(first)) + $ call errquit(pname//'missing value for first',911, INPUT_ERR) +- if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first)) +- $ call errquit(pname//'rtdb put failed',0, RTDB_ERR) +-c --- determine first normal mode to use --- ++c --- not setting default here, it will be set later after ++c frequency calculation has been done so we know if we have ++c a linear molecule or not + else if(inp_compare(.false.,'last',test)) then + if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last) + $ call errquit(pname//'missing value for last',911, INPUT_ERR) +Index: src/property/task_raman.F +=================================================================== +--- src/property/task_raman.F (revision 28032) ++++ src/property/task_raman.F (revision 28033) +@@ -59,6 +59,7 @@ + + integer j,pos,first0 ! FA-06-15-12 + logical preraman ! FA-06-18-12 ++ logical linear + + character*32 pname + +@@ -107,6 +108,12 @@ + $ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR) + endif + c ++c --------Figure out if molecule is linear------------ ++ ++c if vib module doesn't list molecule as linear, assume it is not ++ if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear)) ++ $ linear=.false. ++c + c --------Create/load reference geometry to get the number of atoms------------ + + if (.not.geom_create(geom,'geometry')) call errquit +@@ -116,7 +123,11 @@ + if (.not. geom_ncent(geom,nat)) + & call errquit(pname//'geom_ncent failed?',3, GEOM_ERR) + nc = nat*3 +- rmmodes = nc-6 ++ if (linear) then ++ rmmodes = nc-5 ++ else ++ rmmodes = nc-6 ++ end if + + c if (ga_nodeid().eq.0) then + c write(*,1) nat,nc,rmmodes +@@ -146,8 +157,13 @@ + $ low = 0.0D+00 ! lowest wavenumber normal mode to use + if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high)) + $ high = 100000.0D+00 ! Highest wavenumber normal mode to use +- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) +- $ first = 7 ! first normal mode to use ++ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then ++ if (linear) then ++ first = 6 ! first normal mode to use ++ else ++ first = 7 ! first normal mode to use ++ end if ++ end if + if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last)) + $ last = 10000 ! last normal mode to use + if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) +@@ -156,7 +172,11 @@ + $ vroa = .false. ! # flag to calculate vibrational + if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman)) + $ preraman = .false. ! # flag to do task_freq() and leave +- first0=7 ! constant ++ if (linear) then ++ first0=6 ! constant ++ else ++ first0=7 ! constant ++ end if + c ======== FA-debug =============== START + c if (ga_nodeid().eq.0) then + c write(*,2) plot,line,width,step_size,steps +@@ -172,8 +192,13 @@ + rmmodes = nc + c + c --- in case we want overide the defaults for modes to include --- +- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) +- $ first = 7 ! srtep size for displacement along modes ++ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then ++ if (linear) then ++ first = 6 ! srtep size for displacement along modes ++ else ++ first = 7 ! srtep size for displacement along modes ++ end if ++ end if + endif + c + c ----------alocate space for freq and normal modes---------------------------- +@@ -294,7 +319,7 @@ + c ------------enough setup really do the calculation------------------------ + if (.not.preraman) then + call task_raman_doit(rtdb,geom,nc,nat, +- & first0, ! = 7 constant ++ & first0, ! = 6 or 7 + & first,last,rmmodes, + & steps,nfreq,plot,line,width, + & step_size, +@@ -336,7 +361,7 @@ + c + c == perform raman calculation == + subroutine task_raman_doit(rtdb,geom,nc,nat, +- & first0, ! = 7 constant ++ & first0, ! = 6 or 7 + & first,last,rmmodes, + & steps,nfreq, + & plot,line,width, +@@ -495,7 +520,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: + & last, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -519,7 +544,7 @@ + & lbl_raman, ! in: raman label + & mode_ini, ! in: + & mode_end, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -541,7 +566,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: starting mode + & last, ! in: ending mode +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -596,7 +621,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -757,7 +782,8 @@ + & step_size, + & rminfo, + & eigenvecs, +- & mass) ++ & mass, ++ & first0) + c ======== FA: Writing to file rminfo ========= START + c if (ga_nodeid().eq.0) + c & write(*,*) 'BEF raman_write() ...' +@@ -783,7 +809,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: starting mode + & last, ! in: ending mode +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -890,7 +916,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -915,7 +941,7 @@ + & lbl_raman, ! in: raman label + & mode_ini, ! in: + & mode_end, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1036,7 +1062,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1058,7 +1084,7 @@ + & lbl_raman, ! in: raman label + & begin, ! in: + & last, ! in: +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +@@ -1139,7 +1165,7 @@ + & rmmodes, ! in: total nr. modes + & rminfo, ! in: stores raman info + & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) +- & first0, ! in: = 7 constant ++ & first0, ! in: = 6 or 7 + & eigenvecs, ! in: hessian data (modes) + & eigenvals, ! in: hessian data (frequencies) + & mass, ! in: mass(i) i=1,nat +Index: src/property/raman.F +=================================================================== +--- src/property/raman.F (revision 28032) ++++ src/property/raman.F (revision 28033) +@@ -29,8 +29,8 @@ + integer rtdb ! [input] rtdb handle + integer natom ! [input] number of atoms + integer nat3 ! [input] 3*number of atoms +- integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman) +- integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc) ++ integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman) ++ integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc) + integer rmmodes ! # of raman active modes + + double precision rminfo(rmmodes,4) ! data for raman spec +@@ -41,6 +41,10 @@ + double precision ncoords(3,natom) ! [scratch] coords after step + double precision steps(3,natom) ! [scratch] step generated by vector and scaled + c ++ double precision length_of_step, scale ++ double precision ddot ++ external ddot ++c + parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS + c -------------determine sign of the step--------------------------------- + if (iii.eq.1) then +@@ -57,13 +61,16 @@ + c & i4,',',i4,',',i4,',',i4,',',f15.8,')') + c ======= FA-check rminfo(x,1) ======== END + c -------------------------------------------------------------------- +- ivec = 1 +- do iatom = 1,natom +- do ixyz = 1,3 +- steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode) +- ivec = ivec + 1 +- enddo ! ixyz +- enddo ! iatom ++ ivec = 1 ++ do iatom = 1,natom ++ do ixyz = 1,3 ++ steps(ixyz,iatom)=eigenvecs(ivec,imode) ++ ivec = ivec + 1 ++ enddo ! ixyz ++ enddo ! iatom ++ length_of_step = sqrt(ddot(nat3,steps,1,steps,1)) ++ scale = sign*step_size/length_of_step ++ call dscal(nat3,scale,steps,1) + + call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords + if (.not. geom_cart_coords_set(geom,ncoords)) +@@ -85,7 +92,8 @@ + & step_size,! in : step of finite differencing + & rminfo, ! in : Raman data + & eigenvecs,! in : normal modes eigenvectors (nat3,nat3) +- & mass) ! in : mass ++ & mass, ! in : mass ++ & first0) ! in : first nonzero mode (6 or 7) + c + c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011) + c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012) +@@ -108,6 +116,7 @@ + integer imode ! mode # + integer natom ! [input] number of atoms + integer nat3 ! [input] 3*number of atoms ++ integer first0 ! [input] first nonzero mode (6 or 7) + c + double precision rminfo(rmmodes,4) ! raman data + double precision step_size,stepsize ! [input] step of finite differencing +@@ -134,7 +143,7 @@ + call dfill(3*natom,0.0D+00,tmode,1) ! + c zero + stepsize = zero +- m = imode - 6 ++ m = imode - first0 + 1 + j=1 + i=1 + ar2 = zero ! alpha real |