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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
|
