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fixed the size of the step that was taken for finite difference, fixed variables so calculations on linear molecules now work
This commit is contained in:
Sean Fischer
parent
7b4ef56234
commit
bf72729c89
3 changed files with 69 additions and 34 deletions
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@ -29,8 +29,8 @@ c
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integer rtdb ! [input] rtdb handle
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integer natom ! [input] number of atoms
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integer nat3 ! [input] 3*number of atoms
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integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman)
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integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc)
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integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman)
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integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc)
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integer rmmodes ! # of raman active modes
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double precision rminfo(rmmodes,4) ! data for raman spec
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@ -40,6 +40,10 @@ c
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double precision eigenvals(nat3) ! [input] (mode)
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double precision ncoords(3,natom) ! [scratch] coords after step
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double precision steps(3,natom) ! [scratch] step generated by vector and scaled
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c
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double precision length_of_step, scale
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double precision ddot
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external ddot
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c
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parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS
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c -------------determine sign of the step---------------------------------
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@ -57,13 +61,16 @@ c 1 format('FA-check-rminfo:(imode,iii,first,tmpmode,rminfo)=(',
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c & i4,',',i4,',',i4,',',i4,',',f15.8,')')
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c ======= FA-check rminfo(x,1) ======== END
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c --------------------------------------------------------------------
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ivec = 1
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do iatom = 1,natom
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do ixyz = 1,3
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steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode)
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ivec = ivec + 1
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enddo ! ixyz
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enddo ! iatom
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ivec = 1
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do iatom = 1,natom
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do ixyz = 1,3
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steps(ixyz,iatom)=eigenvecs(ivec,imode)
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ivec = ivec + 1
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enddo ! ixyz
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enddo ! iatom
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length_of_step = sqrt(ddot(nat3,steps,1,steps,1))
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scale = sign*step_size/length_of_step
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call dscal(nat3,scale,steps,1)
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call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords
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if (.not. geom_cart_coords_set(geom,ncoords))
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@ -85,7 +92,8 @@ c --------------------------------------------------------------------
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& step_size,! in : step of finite differencing
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& rminfo, ! in : Raman data
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& eigenvecs,! in : normal modes eigenvectors (nat3,nat3)
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& mass) ! in : mass
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& mass, ! in : mass
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& first0) ! in : first nonzero mode (6 or 7)
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c
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c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011)
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c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012)
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@ -108,6 +116,7 @@ c
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integer imode ! mode #
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integer natom ! [input] number of atoms
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integer nat3 ! [input] 3*number of atoms
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integer first0 ! [input] first nonzero mode (6 or 7)
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c
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double precision rminfo(rmmodes,4) ! raman data
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double precision step_size,stepsize ! [input] step of finite differencing
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@ -134,7 +143,7 @@ c --------------------------------------------------------------------
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call dfill(3*natom,0.0D+00,tmode,1) !
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c zero
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stepsize = zero
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m = imode - 6
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m = imode - first0 + 1
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j=1
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i=1
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ar2 = zero ! alpha real
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@ -47,6 +47,7 @@ c ---------- FA-definitions -------- END
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c
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c set some defaults
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c
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field=' '
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plot = 'normal' ! normal or resonance
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line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape
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width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm
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@ -54,7 +55,6 @@ c
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hyperraman = .false. ! flag to calculate hyperaman terms
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vroa = .false. ! flag to calculate vibrational raman spec
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rmmodes = 0
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first = 7
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last = 10000
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low = 0.0D+00
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high = 100000.0D+00
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@ -132,9 +132,9 @@ c --- determine first normal mode to use ---
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else if(inp_compare(.false.,'first',test)) then
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if(.not. inp_i(first))
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$ call errquit(pname//'missing value for first',911, INPUT_ERR)
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if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first))
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$ call errquit(pname//'rtdb put failed',0, RTDB_ERR)
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c --- determine first normal mode to use ---
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c --- not setting default here, it will be set later after
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c frequency calculation has been done so we know if we have
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c a linear molecule or not
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else if(inp_compare(.false.,'last',test)) then
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if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last)
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$ call errquit(pname//'missing value for last',911, INPUT_ERR)
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@ -59,6 +59,7 @@ c --> Experimental (not published yet)
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integer j,pos,first0 ! FA-06-15-12
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logical preraman ! FA-06-18-12
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logical linear
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character*32 pname
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@ -107,6 +108,12 @@ c endif
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$ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR)
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endif
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c
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c --------Figure out if molecule is linear------------
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c if vib module doesn't list molecule as linear, assume it is not
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if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear))
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$ linear=.false.
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c
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c --------Create/load reference geometry to get the number of atoms------------
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if (.not.geom_create(geom,'geometry')) call errquit
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@ -116,7 +123,11 @@ c --------Create/load reference geometry to get the number of atoms------------
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if (.not. geom_ncent(geom,nat))
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& call errquit(pname//'geom_ncent failed?',3, GEOM_ERR)
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nc = nat*3
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rmmodes = nc-6
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if (linear) then
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rmmodes = nc-5
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else
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rmmodes = nc-6
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end if
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c if (ga_nodeid().eq.0) then
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c write(*,1) nat,nc,rmmodes
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@ -146,8 +157,13 @@ c ----------Load parameters from rtdb or assign defaults-----------------------
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$ low = 0.0D+00 ! lowest wavenumber normal mode to use
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if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high))
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$ high = 100000.0D+00 ! Highest wavenumber normal mode to use
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if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
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$ first = 7 ! first normal mode to use
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if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
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if (linear) then
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first = 6 ! first normal mode to use
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else
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first = 7 ! first normal mode to use
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end if
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end if
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if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last))
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$ last = 10000 ! last normal mode to use
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if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman))
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@ -156,7 +172,11 @@ c ----------Load parameters from rtdb or assign defaults-----------------------
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$ vroa = .false. ! # flag to calculate vibrational
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if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman))
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$ preraman = .false. ! # flag to do task_freq() and leave
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first0=7 ! constant
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if (linear) then
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first0=6 ! constant
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else
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first0=7 ! constant
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end if
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c ======== FA-debug =============== START
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c if (ga_nodeid().eq.0) then
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c write(*,2) plot,line,width,step_size,steps
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@ -172,8 +192,13 @@ c ======== FA-debug =============== END
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rmmodes = nc
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c
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c --- in case we want overide the defaults for modes to include ---
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if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
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$ first = 7 ! srtep size for displacement along modes
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if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
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if (linear) then
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first = 6 ! srtep size for displacement along modes
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else
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first = 7 ! srtep size for displacement along modes
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end if
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end if
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endif
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c
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c ----------alocate space for freq and normal modes----------------------------
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@ -294,7 +319,7 @@ c
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c ------------enough setup really do the calculation------------------------
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if (.not.preraman) then
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call task_raman_doit(rtdb,geom,nc,nat,
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& first0, ! = 7 constant
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& first0, ! = 6 or 7
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& first,last,rmmodes,
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& steps,nfreq,plot,line,width,
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& step_size,
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@ -336,7 +361,7 @@ c
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c
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c == perform raman calculation ==
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subroutine task_raman_doit(rtdb,geom,nc,nat,
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& first0, ! = 7 constant
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& first0, ! = 6 or 7
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& first,last,rmmodes,
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& steps,nfreq,
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& plot,line,width,
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@ -495,7 +520,7 @@ c 0000000 Reading modes from input script 000000000 START
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& lbl_raman, ! in: raman label
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& begin, ! in:
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& last, ! in:
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -519,7 +544,7 @@ c 0000000 Reading modes from input script 000000000 START
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& lbl_raman, ! in: raman label
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& mode_ini, ! in:
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& mode_end, ! in:
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -541,7 +566,7 @@ c 0000000 Reading modes from input script 000000000 START
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& lbl_raman, ! in: raman label
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& begin, ! in: starting mode
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& last, ! in: ending mode
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -596,7 +621,7 @@ c 00000000000000000000000000000000000000000000000000000000000000
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& rmmodes, ! in: total nr. modes
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& rminfo, ! in: stores raman info
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& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -757,7 +782,8 @@ c ------------------------do finite defernced for mode ii----------------------
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& step_size,
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& rminfo,
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& eigenvecs,
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& mass)
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& mass,
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& first0)
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c ======== FA: Writing to file rminfo ========= START
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c if (ga_nodeid().eq.0)
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c & write(*,*) 'BEF raman_write() ...'
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@ -783,7 +809,7 @@ c 00000000000000000000000000000000000000000000000000000000000000
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& lbl_raman, ! in: raman label
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& begin, ! in: starting mode
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& last, ! in: ending mode
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -890,7 +916,7 @@ c ======== construct filename in listing mode ====== END
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& rmmodes, ! in: total nr. modes
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& rminfo, ! in: stores raman info
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& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -915,7 +941,7 @@ c ======== construct filename in listing mode ====== END
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& lbl_raman, ! in: raman label
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& mode_ini, ! in:
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& mode_end, ! in:
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -1036,7 +1062,7 @@ c ************************************************************
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& rmmodes, ! in: total nr. modes
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& rminfo, ! in: stores raman info
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& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -1058,7 +1084,7 @@ c ************************************************************
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& lbl_raman, ! in: raman label
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& begin, ! in:
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& last, ! in:
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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@ -1139,7 +1165,7 @@ c if (begin .gt. last) go to 200
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& rmmodes, ! in: total nr. modes
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& rminfo, ! in: stores raman info
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& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
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& first0, ! in: = 7 constant
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& first0, ! in: = 6 or 7
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& eigenvecs, ! in: hessian data (modes)
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& eigenvals, ! in: hessian data (frequencies)
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& mass, ! in: mass(i) i=1,nat
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