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clean up temp keyword in global and some variables
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aoterodelaroza committed Feb 11, 2024
1 parent 443c933 commit f9c57a5
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Showing 3 changed files with 2 additions and 59 deletions.
57 changes: 0 additions & 57 deletions src/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -870,9 +870,6 @@ module subroutine critic_setvariables(line,lp)
use tools_io, only: lgetword, getword, equal, isinteger, isreal, ferror, &
faterr, string, uout, isassignment, getword, zatguess
use param, only: maxzat0, atmcov, atmvdw
use systemmod, only: sy ! xxxx
use tools_io, only: tictac ! xxxx
use param, only: icrd_crys, icrd_rcrys, icrd_cart ! xxxx
character*(*), intent(in) :: line
integer, intent(inout) :: lp

Expand All @@ -882,15 +879,6 @@ module subroutine critic_setvariables(line,lp)
integer :: lp2, iz
logical :: iscov
character(len=:), allocatable :: errmsg
real*8 :: x(3), xx(3), dmax ! xxxx
integer :: i, j, nat, ierr, nat1, nat2 ! xxxx
integer :: nid, lvec(3) ! xxxx
integer, allocatable :: eid(:), lvecx(:,:), ishell0(:) ! xxxx
real*8, allocatable :: dist(:) ! xxxx
real*8 :: dist ! xxxx
real*8 :: f ! xxxx
real*8 :: fp(3) ! xxxx
real*8 :: fpp(3,3) ! xxxx

word = lgetword(line,lp)
if (equal(word,'bondfactor')) then
Expand Down Expand Up @@ -1076,51 +1064,6 @@ module subroutine critic_setvariables(line,lp)
atmvdw(iz) = rdum
end if
end do
elseif (equal(word,'temp')) then ! xxxx
call sy%c%build_env()

dmax = 7d0
! x = (/1.5d0,-1.52d0,0.51d0/)
! x = (/1.5d0,-1.52d0,0.51d0/)
x = 0.5d0
! x = (/0.9d0,0.1d0,0.3d0/)
! x=(/0.151912d0,0.20933d0,0.00913d0/)

! call tictac("")
! do i = 1, 1000
! call sy%c%env%list_near_atoms(x,icrd_crys,.true.,nat,ierr,eid,dist,lvec,up2n=10)
! end do
! call tictac("")
! call sy%c%env%list_near_atoms(x,icrd_crys,.true.,nat,ierr,eid,dist,lvec,up2n=10)
! ! call sy%c%env%promolecular(x,icrd_crys,f,fp,fpp,2)
! do i = 1, nat
! if (sy%c%ismolecule) then
! xx = (sy%c%env%at(eid(i))%r + sy%c%molx0) * 0.529177d0
! else
! xx = sy%c%env%xr2x(sy%c%env%at(eid(i))%x) + lvec
! end if
! write (*,*) i, xx, dist(i)
! end do
! write (*,*)

! call tictac("")
! do i = 1, 1000
! call sy%c%list_near_atoms(x,icrd_crys,.true.,nat,eid,dist,lvec=lvecx,up2n=10)
! end do
! call tictac("")

call sy%c%list_near_atoms(x,icrd_crys,.true.,nat,eid,dist,lvec=lvecx,&
ishell0=ishell0,up2d=10d0)
do i = 1, nat
xx = sy%c%atcel(eid(i))%x + lvecx(:,i)
if (sy%c%ismolecule) then
xx = (sy%c%x2c(xx) + sy%c%molx0) * 0.529177d0
end if
write (*,*) i, xx, dist(i), ishell0(i)
end do
write (*,*)

stop 1

elseif (isassignment(var,word,line)) then
rdum = eval(word,errmsg)
Expand Down
2 changes: 1 addition & 1 deletion src/gui/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -513,7 +513,7 @@ module subroutine add_systems_from_seeds(nseed,seed,collapse,iafield)
use interfaces_cimgui, only: getCurrentWorkDir
use grid1mod, only: grid1_register_ae
use gui_main, only: reuse_mid_empty_systems
use windows, only: win, iwin_tree, regenerate_window_pointers
use windows, only: regenerate_window_pointers
use interfaces_threads, only: allocate_mtx, mtx_init, mtx_plain
use crystalseedmod, only: read_seeds_from_file, crystalseed
use tools_io, only: uout
Expand Down
2 changes: 1 addition & 1 deletion src/gui/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -1170,7 +1170,7 @@ end subroutine process_events_view
module subroutine draw_selection_tooltip(w,idx)
use interfaces_cimgui
use utils, only: iw_text
use gui_main, only: sys, sysc, fontsize
use gui_main, only: sys, fontsize
use tools_io, only: string
use tools_math, only: cross
use param, only: bohrtoa, pi
Expand Down

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