From f9c57a5df76aa293382d6c730f365c9b69f02aed Mon Sep 17 00:00:00 2001 From: Alberto Otero de la Roza Date: Sun, 11 Feb 2024 19:51:53 +0100 Subject: [PATCH] clean up temp keyword in global and some variables --- src/global@proc.F90 | 57 --------------------------------------- src/gui/gui_main@proc.F90 | 2 +- src/gui/windows@view.f90 | 2 +- 3 files changed, 2 insertions(+), 59 deletions(-) diff --git a/src/global@proc.F90 b/src/global@proc.F90 index f2e8ef09..74790c21 100644 --- a/src/global@proc.F90 +++ b/src/global@proc.F90 @@ -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 @@ -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 @@ -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) diff --git a/src/gui/gui_main@proc.F90 b/src/gui/gui_main@proc.F90 index 1158c103..b62ae2fe 100644 --- a/src/gui/gui_main@proc.F90 +++ b/src/gui/gui_main@proc.F90 @@ -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 diff --git a/src/gui/windows@view.f90 b/src/gui/windows@view.f90 index 5c6852a9..c7436aec 100644 --- a/src/gui/windows@view.f90 +++ b/src/gui/windows@view.f90 @@ -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