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Fixed typo in singlepoint. (#406)
2 parents 53290da + 0440e5c commit 09b1ba9

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3 files changed

+4
-4
lines changed

3 files changed

+4
-4
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src/algos/numhess.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -77,7 +77,7 @@ subroutine crest_numhess(env,tim)
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!>--- start with an initial single point
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write(stdout,'(a)') repeat(":",80)
80-
write (stdout,'(1x,a)') 'Initial singlpoint calculation ...'
80+
write (stdout,'(1x,a)') 'Initial singlepoint calculation ...'
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allocate(grad0(3,mol%nat),source=0.0_wp)
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allocate(energies0( calc%ncalculations ), source=0.0_wp)
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src/algos/parallel.f90

+1-1
Original file line numberDiff line numberDiff line change
@@ -78,7 +78,7 @@ end module parallel_interface
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subroutine crest_sploop(env,nat,nall,at,xyz,eread)
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!***************************************************************
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!* subroutine crest_sploop
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!* This subroutine performs concurrent singlpoint evaluations
81+
!* This subroutine performs concurrent singlepoint evaluations
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!* for the given ensemble. Input eread is overwritten
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!***************************************************************
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use crest_parameters,only:wp,stdout,sep

src/propcalc.f90

+2-2
Original file line numberDiff line numberDiff line change
@@ -382,7 +382,7 @@ subroutine prop_OMP_loop(env,TMPCONF,jobcall,pop)
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& env%ensemblename)
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end if
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385-
case (998) !singlpoint (no reranking) + dipoles
385+
case (998) !singlepoint (no reranking) + dipoles
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open (newunit=ich,file='crest_property.xyz')
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open (newunit=ich2,file='crest.dipoles')
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do i = 1,TMPCONF
@@ -407,7 +407,7 @@ subroutine prop_OMP_loop(env,TMPCONF,jobcall,pop)
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write (*,*)
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write (*,*) 'Dipole moments for each conformer (x,y,z,total) written to crest.dipoles'
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410-
case (999) !singlpoint reranking
410+
case (999) !singlepoint reranking
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open (newunit=ich,file='crest_property.xyz')
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do i = 1,TMPCONF
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write (tmppath,'(a,i0,a,a)') 'TMPCONF',i,'/','xtb.out'

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