Set threads for MD, allow ANCOPT threshold definition in input.toml

src/algos/dynamics.f90

@@ -51,6 +51,8 @@ subroutine crest_moleculardynamics(env,tim)
   write(stdout,*) "        |___/                                   "
   write(stdout,*)
 !========================================================================================!
+  call ompset_max(env%threads)
+  call ompprint_intern()
   call tim%start(14,'Molecular dynamics (MD)')
   call env%ref%to(mol)
   write (stdout,*)
@@ -61,7 +63,7 @@ subroutine crest_moleculardynamics(env,tim)
 
   !>--- parallelization settings
   !call ompautoset(env%threads,7,env%omp,env%MAXRUN,1)
-  call ompprint_intern()
+  !call ompprint_intern()
 
   pr = .true.
   !>--- default settings from env

src/algos/scan.f90

@@ -47,8 +47,7 @@ subroutine crest_scan(env,tim)
 
   real(wp) :: energy
   real(wp),allocatable :: grad(:,:)
-!========================================================================================!
-  call tim%start(14,'Coordinate scan')
+
 !========================================================================================!
   write (*,*)
   !call system('figlet scan')
@@ -57,7 +56,10 @@ subroutine crest_scan(env,tim)
   write (stdout,*) "\__ \ (_| (_| | | | |"
   write (stdout,*) "|___/\___\__,_|_| |_|"
   write (stdout,*) "                     "
-
+!========================================================================================!
+  call ompset_max(env%threads)
+  call ompprint_intern()
+  call tim%start(14,'Coordinate scan')
 !========================================================================================!
   call env%ref%to(mol)
   write (*,*)
@@ -76,8 +78,8 @@ subroutine crest_scan(env,tim)
   calcclean = env%calc
 
   !>--- initialize scanning
+  io = makedir('scanfiles') 
   call initscans(mol,calc)
-  io = makedir('scanfiles')
 
   !>--- runscan
   i = 1
@@ -143,7 +145,7 @@ subroutine initscans(mol,calc)
         call calc%add(constr)
         calc%scans(i)%constrnmbr = calc%nconstraints
         k = minloc(abs(tmppoints(:) - dref),1)
-        call shiftpoints(nsteps,k,tmppoints,calc%scans(i)%restore,.false.)
+        !call shiftpoints(nsteps,k,tmppoints,calc%scans(i)%restore,.false.)
         calc%scans(i)%points = tmppoints
         !write(*,*) calc%scans(i)%points 
       case (3) !>-- dihedral

src/parsing/parse_calcdata.f90

@@ -32,7 +32,7 @@ module parse_calcdata
   use tblite_api,only:xtblvl
 
   use parse_block,only:datablock
-  use parse_keyvalue,only:keyvalue
+  use parse_keyvalue,only:keyvalue,valuetypes
   use parse_datastruct,only:root_object
 
   implicit none
@@ -658,42 +658,81 @@ subroutine parse_scan_auto(scn,kv,success)
       scn%type = 1
       scn%n = 2
       allocate (scn%atms(2))
-      read (kv%value_rawa(1),*) atm1
-      scn%atms(1) = atm1
-      read (kv%value_rawa(2),*) atm2
-      scn%atms(2) = atm2
-      read (kv%value_rawa(3),*) dum1
-      scn%minval = dum1
-      read (kv%value_rawa(4),*) dum2
-      scn%maxval = dum2
-      if (kv%na > 4) then
-        read (kv%value_rawa(5),*) nsteps
-        scn%steps = nsteps
-      end if
-      success = .true.
+      if(kv%id == valuetypes%float_array ) then
+        scn%atms(1) = nint(kv%value_fa(1))
+        scn%atms(2) = nint(kv%value_fa(2))
+        scn%minval = kv%value_fa(3)
+        scn%maxval = kv%value_fa(4)
+        if (kv%na > 4) then
+         scn%steps = nint(kv%value_fa(5))
+        end if
+        success = .true.
+      else if( kv%id == valuetypes%int_array ) then
+       scn%atms(1) = kv%value_ia(1)
+       scn%atms(2) = kv%value_ia(2)
+       scn%minval = real(kv%value_ia(3))
+       scn%maxval = real(kv%value_ia(4))
+       if (kv%na > 4) then
+        scn%steps = kv%value_ia(5)
+       end if
+       success = .true.
+      endif
+
     case ('dihedral')
       scn%type = 3
       scn%n = 2
+      write(*,*) kv%value_rawa(:)
+      write(*,*) kv%value_ia(:)
+      write(*,*) kv%value_fa(:)
       allocate (scn%atms(4))
-      read (kv%value_rawa(1),*) atm1
-      scn%atms(1) = atm1
-      read (kv%value_rawa(2),*) atm2
-      scn%atms(2) = atm2
-      read (kv%value_rawa(3),*) atm3
-      scn%atms(3) = atm3
-      read (kv%value_rawa(4),*) atm4
-      scn%atms(4) = atm4
-      if (kv%na > 4) then
-        read (kv%value_rawa(5),*) nsteps
-        scn%steps = nsteps
-      end if
-      if (kv%na > 6) then
-        read (kv%value_rawa(6),*) dum1
-        scn%minval = dum1
-        read (kv%value_rawa(7),*) dum2
-        scn%maxval = dum2
-      end if
-      success = .true.
+
+      if(kv%id == valuetypes%float_array ) then
+        scn%atms(1) = nint(kv%value_fa(1))
+        scn%atms(2) = nint(kv%value_fa(2))
+        scn%atms(3) = nint(kv%value_fa(3))
+        scn%atms(4) = nint(kv%value_fa(4))
+        if (kv%na > 4) then
+          scn%steps = nint(kv%value_fa(5))
+        end if
+        if (kv%na > 6) then
+          scn%minval = kv%value_fa(6)
+          scn%maxval = kv%value_fa(7)
+        end if
+        success = .true.
+      else if( kv%id == valuetypes%int_array ) then
+        scn%atms(1) = kv%value_ia(1)
+        scn%atms(2) = kv%value_ia(2)
+        scn%atms(3) = kv%value_ia(3)
+        scn%atms(4) = kv%value_ia(4)
+        if (kv%na > 4) then
+          scn%steps = kv%value_ia(5)
+        end if
+        if (kv%na > 6) then
+          scn%minval = real(kv%value_ia(6))
+          scn%maxval = real(kv%value_ia(7))
+        end if
+        success = .true.
+      endif
+
+      !read (kv%value_rawa(1),*) atm1
+      !scn%atms(1) = atm1
+      !read (kv%value_rawa(2),*) atm2
+      !scn%atms(2) = atm2
+      !read (kv%value_rawa(3),*) atm3
+      !scn%atms(3) = atm3
+      !read (kv%value_rawa(4),*) atm4
+      !scn%atms(4) = atm4
+      !if (kv%na > 4) then
+      !  read (kv%value_rawa(5),*) nsteps
+      !  scn%steps = nsteps
+      !end if
+      !if (kv%na > 6) then
+      !  read (kv%value_rawa(6),*) dum1
+      !  scn%minval = dum1
+      !  read (kv%value_rawa(7),*) dum2
+      !  scn%maxval = dum2
+      !end if
+      !success = .true.
     case default
       return
     end select

src/parsing/parse_maindata.f90

@@ -56,6 +56,11 @@ subroutine parse_main_auto(env,kv)
     case (valuetypes%string) !> string
       call parse_main_c(env,kv%key,kv%value_c)
     end select
+!> other, with multiple or raw type
+    select case(kv%key)
+    case ('optlev','ancopt_level')
+      env%optlev = optlevnum(kv%rawvalue)
+    end select
   end subroutine parse_main_auto
   subroutine parse_main_float(env,key,val)
     implicit none
@@ -105,9 +110,11 @@ subroutine parse_main_c(env,key,val)
       case ('ancopt','optimize')
         env%preopt = .false.
         env%crestver = crest_optimize
+        env%optlev = 0.0_wp
       case ('ancopt_ensemble','optimize_ensemble','mdopt')
         env%preopt = .false.
         env%crestver = crest_mdopt2
+        env%optlev = 0.0d0
       case ('screen_ensemble','screen')
         env%preopt = .false.
         env%crestver = crest_screen