Nroot selectroot handling

README.ja.md

@@ -260,10 +260,6 @@ pytest --all
     142
     nelec
     2
-    nroot
-    3
-    selectroot
-    2
     totsym
     3
     eshift
@@ -283,12 +279,8 @@ pytest --all
     574
     nelec
     12
-    nroot
-    10
     totsym
     33
-    selectroot
-    1
     eshift
     0.0
     diracver
@@ -313,8 +305,6 @@ Input for CASCI and CASPT2
 ninact      : the number of inactive spinors
 nact        : the number of active spinors
 nsec        : the number of secondary spinors
-nroot       : the number of roots
-selectroot  : which root do you want to obtain
 totsym      : total symmetry (ex. 5 for Ag in C2h closed shell)
 diracver    : DIRAC version
 end         : The identifier at the end of the input file
@@ -325,18 +315,20 @@ noccg       : The number of occupied spinors (gerade)
 noccu       : The number of occupied spinors (ungerade)
 
 [optional parameters]
-eshift      : for real shift (if you don't write, it will be 0)
-ras1        : RAS1 spinor list (row 1) and the maximum number of hole allowed in ras1(row 2)
+nroot       : the number of roots (default: 10, if the number of CASCI/RASCI determinants is less than 10, it will be replaced by the number of CASCI/RASCI determinants)
+selectroot  : which root do you want to calculate RASPT2/CASPT2 energy? (default: 1, the lowest root)
+eshift      : for real shift (default: 0)
+ras1        : RAS1 spinor list (row 1)and the maximum number of hole allowed in ras1(row 2)
 ras2        : RAS2 spinor list
 ras3        : RAS3 spinor list (row 1) and the maximum number of electrons in ras3(row2)
-minholeras1 : The minimum number of hole in ras1 (If you don't write, it will be 0)
+minholeras1 : The minimum number of hole in ras1 (default: 0)
 calctype    : The type of calculation. only CASCI or DMRG are currently supported. (if you don't write, it will be CASCI(default))
 
 [optional parameters (IVO)]
-nhomo       : The number of HOMO-like spinors
-nvcut       : The number of virtual cut MO (This option is for molecules without inversion center symmetry)
-nvcutg      : The number of virtual cut spinors (gerade)
-nvcutu      : The number of virtual cut spinors (ungerade)
+nhomo       : The number of HOMO-like spinors (default: 0)
+nvcut       : The number of virtual cut MO (default: 0, This option is for molecules without inversion center symmetry)
+nvcutg      : The number of virtual cut MO (default: 0, gerade)
+nvcutu      : The number of virtual cut MO (default: 0, ungerade)
 ```
 
 ### インプットファイルの仕様

README.md

@@ -258,10 +258,6 @@ The following custom CMake build options are currently supported
     142
     nelec
     2
-    nroot
-    3
-    selectroot
-    2
     totsym
     3
     eshift
@@ -281,12 +277,8 @@ The following custom CMake build options are currently supported
     574
     nelec
     12
-    nroot
-    10
     totsym
     33
-    selectroot
-    1
     eshift
     0.0
     diracver
@@ -312,8 +304,6 @@ ninact      : the number of inactive spinors
 nact        : the number of active spinors
 nsec        : the number of secondary spinors
 nelec       : the number of active electrons in active space
-nroot       : the number of roots
-selectroot  : which root do you want to obtain
 totsym      : total symmetry (ex. 5 for Ag in C2h closed shell)
 diracver    : DIRAC version
 end         : The identifier at the end of the input file
@@ -324,18 +314,20 @@ noccg       : The number of occupied MO (gerade)
 noccu       : The number of occupied MO (ungerade)
 
 [optional parameters]
-eshift      : for real shift (if you don't write, it will be 0)
+nroot       : the number of roots (default: 10, if the number of CASCI/RASCI determinants is less than 10, it will be replaced by the number of CASCI/RASCI determinants)
+selectroot  : which root do you want to calculate RASPT2/CASPT2 energy? (default: 1, the lowest root)
+eshift      : for real shift (default: 0)
 ras1        : RAS1 spinor list (row 1)and the maximum number of hole allowed in ras1(row 2)
 ras2        : RAS2 spinor list
 ras3        : RAS3 spinor list (row 1) and the maximum number of electrons in ras3(row2)
-minholeras1 : The minimum number of hole in ras1 (If you don't write, it will be 0)
+minholeras1 : The minimum number of hole in ras1 (default: 0)
 calctype    : The type of calculation. only CASCI or DMRG are currently supported. (if you don't write, it will be CASCI(default))
 
 [optional parameters (IVO)]
-nhomo       : The number of HOMO-like spinors
-nvcut       : The number of virtual cut MO (This option is for molecules without inversion center symmetry)
-nvcutg      : The number of virtual cut MO (gerade)
-nvcutu      : The number of virtual cut MO (ungerade)
+nhomo       : The number of HOMO-like spinors (default: 0)
+nvcut       : The number of virtual cut MO (default: 0, This option is for molecules without inversion center symmetry)
+nvcutg      : The number of virtual cut MO (default: 0, gerade)
+nvcutu      : The number of virtual cut MO (default: 0, ungerade)
 ```
 
 ### Input file specification

src/module_global_variables.f90

@@ -20,7 +20,7 @@ MODULE module_global_variables
     ! eshift        : Real shift
     ! dirac_version : DIRAC version
     integer         :: ninact, nact, nsec, nelec
-    integer         :: nroot, selectroot
+    integer         :: nroot = 10, selectroot = 1
     integer         :: totsym, ncore
     real(8)         :: eshift = 0.0d+00 ! default: 0.0
     character       :: calctype*5 = "casci" ! dmrg or casci(default)

src/read_input_module.f90

@@ -23,8 +23,6 @@ subroutine init_essential_variables
         call add_essential_input("nact")
         call add_essential_input("nsec")
         call add_essential_input("nelec")
-        call add_essential_input("nroot")
-        call add_essential_input("selectroot")
         call add_essential_input("totsym")
         call add_essential_input("diracver")
     end subroutine init_essential_variables
@@ -60,6 +58,7 @@ subroutine read_input(unit_num)
 
         call check_all_essential_inputs_specified
         call set_global_index
+        call validate_nroot_selectroot
         ! Check the RAS configuration
         if (ras1_size /= 0 .or. ras2_size /= 0 .or. ras3_size /= 0) call check_ras_is_valid
 
@@ -96,15 +95,13 @@ subroutine read_keyword_and_value(unit_num, string)
             call update_esesential_input("nelec", .true.)
 
         case ("nroot")
-            call read_an_integer(unit_num, 0, input_intmax, nroot)
-            call update_esesential_input("nroot", .true.)
+            call read_an_integer(unit_num, 1, input_intmax, nroot)
 
         case ("selectroot")
-            call read_an_integer(unit_num, 0, input_intmax, selectroot)
-            call update_esesential_input("selectroot", .true.)
+            call read_an_integer(unit_num, 1, input_intmax, selectroot)
 
         case ("totsym")
-            call read_an_integer(unit_num, 0, input_intmax, totsym)
+            call read_an_integer(unit_num, 1, input_intmax, totsym)
             call update_esesential_input("totsym", .true.)
 
         case ("ncore")
@@ -732,6 +729,23 @@ subroutine is_comment_line(string, is_comment)
 
     end subroutine is_comment_line
 
+    subroutine validate_nroot_selectroot
+        use module_global_variables, only: rank, nroot, selectroot
+        implicit none
+        if (nroot < selectroot) then
+            if (rank == 0) then
+                print *, "Warning: nroot < selectroot"
+                print '(a,i0)', "nroot = ", nroot
+                print '(a,i0)', "selectroot = ", selectroot
+                print *, "this is not an error, but it is not recommended"
+                print '(a,i0,a)', "because ", selectroot, "th RASCI/CASCI energy will not be displayed to the output file."
+                print *, "Threfore, explicitly replace the number of selectroot to the number of nroot."
+                print '(a,i0)', "new nroot = ", selectroot
+            end if
+            nroot = selectroot
+        end if
+    end subroutine validate_nroot_selectroot
+
     subroutine check_ras_is_valid
         use module_global_variables
         implicit none

src/search_cas_configuration.f90

@@ -59,6 +59,8 @@ SUBROUTINE search_cas_configuration
         print *, 'totsym = ', totsym
         print *, 'ndet   = ', ndet
     end if
+
+    call validate_ndet_and_input_parameters()
 contains
 
     function find_next_determinant() result(next_determinant)
@@ -138,4 +140,31 @@ logical function is_cas_determinant()
             end if
         end if
     end function is_cas_determinant
+
+    subroutine validate_ndet_and_input_parameters()
+        implicit none
+        if (ndet < selectroot) then
+            if (rank == 0) then
+                print *, "ERROR: ndet < selectroot"
+                print '(A,I0,A)', "Cannot calculate ", selectroot, "th RASCI/CASCI energy"
+                print '(A,I0,A,I0)', "because the number of CASCI determinant is ", ndet, " and it is less than ", selectroot
+                print *, "Please increase the number of active orbitals or the number of electrons"
+                print *, "or decrease the number of selected root."
+                print *, "Exit the program."
+            end if
+            call stop_with_errorcode(1)
+        end if
+
+        if (ndet < nroot) then
+            if (rank == 0) then
+                print *, "WARNING: ndet < nroot"
+                print '(A,I0,A)', "Cannot print ", nroot, "th RASCI/CASCI energy"
+                print '(A,I0,A,I0)', "because the number of CASCI determinant is ", ndet, " and it is less than ", nroot
+                print *, "Therefore, explicitly replace nroot with the number of CASCI determinant."
+                print *, "new nroot = ", ndet
+            end if
+            nroot = ndet
+        end if
+    end subroutine validate_ndet_and_input_parameters
+
 end subroutine search_cas_configuration

test/dev/ivo_c32h_ar_with_kappa_dev/.gitignore

@@ -1,4 +1,4 @@
 *DFPCMONEW*
-ivo_c32h_ar_dev.ivo.out
+ivo_c32h_ar_with_kappa_dev.ivo.out
 latest_passed.*
 !reference.*

test/unit_test/ras3_bitcheck/active.inp

@@ -7,13 +7,9 @@ nsec
 nelec
 4
 totsym
-0
-nroot
-0
-selectroot
-0
+1
 diracver
-0
+22
 ras1
 1,2
 2