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tddft.patch
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tddft.patch
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Index: src/nwdft/lr_tddft/tddft_analysis.F
===================================================================
--- src/nwdft/lr_tddft/tddft_analysis.F (revision 24242)
+++ src/nwdft/lr_tddft/tddft_analysis.F (working copy)
@@ -41,7 +41,7 @@ c
#include "cosmo.fh"
c
double precision thresh ! Threshold for printing
- parameter (thresh=5.0d-2)
+ parameter (thresh=0.0d-2) !!! changed this threshold (Hubert)
double precision au2ev ! Conversion factor from a.u. to eV
parameter (au2ev=27.2113961d0)
double precision mijtol ! Transition moment tolerance
@@ -1340,7 +1340,7 @@ c
call sym_irrepname
1 (geom,int_mb(k_irs(1)+k-1),vname)
if (nodezero.and.util_print('excited state',
- 1 print_default).and.(dabs(r).gt.thresh))
+ 1 print_default).and.(dabs(r).ge.thresh))
2 write(LuOut,9120) j,oname,k,vname,r
else
r=dbl_mb(k_x(1)+l-1)
@@ -1349,11 +1349,11 @@ c
call sym_irrepname
1 (geom,int_mb(k_irs(1)+k-1),vname)
if (nodezero.and.util_print('excited state',
- 1 print_default).and.(dabs(r).gt.thresh))
+ 1 print_default).and.(dabs(r).ge.thresh))
2 write(LuOut,9130) j,oname,k,vname,r
r=dbl_mb(k_y(1)+l-1)
if (nodezero.and.util_print('excited state',
- 1 print_default).and.(dabs(r).gt.thresh))
+ 1 print_default).and.(dabs(r).ge.thresh))
2 write(LuOut,9140) j,oname,k,vname,r
endif
enddo
@@ -1371,7 +1371,7 @@ c
call sym_irrepname
1 (geom,int_mb(k_irs(i)+k-1),vname)
if (nodezero.and.util_print('excited state',
- 1 print_default).and.(dabs(r).gt.thresh))
+ 1 print_default).and.(dabs(r).ge.thresh))
2 write(LuOut,9150) j,spin(i),oname,
3 k,spin(i),vname,r
else
@@ -1381,12 +1381,12 @@ c
call sym_irrepname
1 (geom,int_mb(k_irs(i)+k-1),vname)
if (nodezero.and.util_print('excited state',
- 1 print_default).and.(dabs(r).gt.thresh))
+ 1 print_default).and.(dabs(r).ge.thresh))
2 write(LuOut,9160) j,spin(i),oname,
3 k,spin(i),vname,r
r=dbl_mb(k_y(i)+l-1)
if (nodezero.and.util_print('excited state',
- 1 print_default).and.(dabs(r).gt.thresh))
+ 1 print_default).and.(dabs(r).ge.thresh))
2 write(LuOut,9170) j,spin(i),oname,
3 k,spin(i),vname,r
endif
@@ -1586,16 +1586,16 @@ c
7 ,/,5x,'Dipole Oscillator Strength',20x,f12.5)
9210 format(5x,'Transition Moments Spin forbidden'
1 ,/,5x,'Oscillator Strength Spin forbidden')
- 9120 format(5x,'Occ.',i5,2x,a4,'--- Virt.',i5,2x,a4,f10.5)
- 9130 format(5x,'Occ.',i5,2x,a4,'--- Virt.',i5,2x,a4,f8.5,' X')
- 9140 format(5x,'Occ.',i5,2x,a4,'--- Virt.',i5,2x,a4,f8.5,' Y')
+ 9120 format(5x,'Occ.',i5,2x,a4,'--- Virt.',i5,2x,a4,g15.8)
+ 9130 format(5x,'Occ.',i5,2x,a4,'--- Virt.',i5,2x,a4,g15.8,' X')
+ 9140 format(5x,'Occ.',i5,2x,a4,'--- Virt.',i5,2x,a4,g15.8,' Y')
9150 format(5x,'Occ.',i5,1x,a5,1x,a4,'--- Virt.',
- 1 i5,1x,a5,1x,a4,f10.5)
+ 1 i5,1x,a5,1x,a4,g15.8)
9160 format(5x,'Occ.',i5,1x,a5,1x,a4,'--- Virt.',
- 1 i5,1x,a5,1x,a4,f8.5,' X')
+ 1 i5,1x,a5,1x,a4,g15.8,' X')
9170 format(5x,'Occ.',i5,1x,a5,1x,a4,'--- Virt.',
- 1 i5,1x,a5,1x,a4,f8.5,' Y')
- 9180 format(2x,'<S2> = ',f8.4)
+ 1 i5,1x,a5,1x,a4,g15.8,' Y')
+ 9180 format(2x,'<S2> = ',g15.8)
9250 format(5x,a
$ ,/,5x,' X ',f12.7,' Y',f12.7,' Z',f12.7)
9251 format( 5x,a,1x,f20.7)