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Merge pull request #135 from RQC-HU/max-selectroot-and-nroot
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@kohei-noda-qcrg
kohei-noda-qcrg authored Dec 28, 2023
2 parents 075cc62 + 7e96253 commit 9423804
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4 changes: 2 additions & 2 deletions README.ja.md
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Original file line number Diff line number Diff line change
Expand Up @@ -316,8 +316,8 @@ noccg : The number of occupied spinors (gerade)
noccu : The number of occupied spinors (ungerade)
[optional parameters]
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)
nroot : the number of roots (default: 10, max: 500, 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, max: 500, 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
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4 changes: 2 additions & 2 deletions README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -315,8 +315,8 @@ noccg : The number of occupied MO (gerade)
noccu : The number of occupied MO (ungerade)
[optional parameters]
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)
nroot : the number of roots (default: 10, max: 500, 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, max: 500, 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
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56 changes: 34 additions & 22 deletions src/read_input_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -79,33 +79,33 @@ subroutine read_keyword_and_value(unit_num, string)
select case (trim(adjustl(string)))

case ("ninact")
call read_an_integer(unit_num, 0, input_intmax, ninact)
call read_an_integer(unit_num, "ninact", 0, input_intmax, ninact)
call update_esesential_input("ninact", .true.)

case ("nact")
call read_an_integer(unit_num, 0, input_intmax, nact)
call read_an_integer(unit_num, "nact", 0, input_intmax, nact)
call update_esesential_input("nact", .true.)

case ("nsec")
call read_an_integer(unit_num, 0, input_intmax, nsec)
call read_an_integer(unit_num, "nsec", 0, input_intmax, nsec)
call update_esesential_input("nsec", .true.)

case ("nelec")
call read_an_integer(unit_num, 0, input_intmax, nelec)
call read_an_integer(unit_num, "nelec", 0, input_intmax, nelec)
call update_esesential_input("nelec", .true.)

case ("nroot")
call read_an_integer(unit_num, 1, input_intmax, nroot)
call read_an_integer(unit_num, "nroot", 1, 500, nroot)

case ("selectroot")
call read_an_integer(unit_num, 1, input_intmax, selectroot)
call read_an_integer(unit_num, "selectroot", 1, 500, selectroot)

case ("totsym")
call read_an_integer(unit_num, 1, input_intmax, totsym)
call read_an_integer(unit_num, "totsym", 1, input_intmax, totsym)
call update_esesential_input("totsym", .true.)

case ("ncore")
call read_an_integer(unit_num, 0, input_intmax, ncore)
call read_an_integer(unit_num, "ncore", 0, input_intmax, ncore)

case ("eshift")
do
Expand All @@ -118,16 +118,16 @@ subroutine read_keyword_and_value(unit_num, string)
end do

case ("diracver")
call read_an_integer(unit_num, 0, input_intmax, dirac_version)
call read_an_integer(unit_num, "diracver", 0, input_intmax, dirac_version)
call update_esesential_input("diracver", .true.)

case ("nhomo")
call read_an_integer(unit_num, 0, input_intmax, nhomo)
call read_an_integer(unit_num, "nhomo", 0, input_intmax, nhomo)

case ("ras1")
call ras_read(unit_num, ras1_list, 1)
ras1_size = size(ras1_list, 1)
call read_an_integer(unit_num, 0, ras1_size, ras1_max_hole)
call read_an_integer(unit_num, "ras1", 0, ras1_size, ras1_max_hole)

case ("ras2")
call ras_read(unit_num, ras2_list, 2)
Expand All @@ -136,7 +136,7 @@ subroutine read_keyword_and_value(unit_num, string)
case ("ras3")
call ras_read(unit_num, ras3_list, 3)
ras3_size = size(ras3_list, 1)
call read_an_integer(unit_num, 0, ras3_size, ras3_max_elec)
call read_an_integer(unit_num, "ras3", 0, ras3_size, ras3_max_elec)

case ("calctype")
call read_a_string(unit_num, calctype)
Expand All @@ -147,39 +147,39 @@ subroutine read_keyword_and_value(unit_num, string)
end if

case ("minholeras1")
call read_an_integer(unit_num, 0, input_intmax, min_hole_ras1)
call read_an_integer(unit_num, "minholeras1", 0, input_intmax, min_hole_ras1)

case ("skip_mdcint")
skip_mdcint = .true.

case ("nocc")
if (inversion) call err_ivo_input
call read_an_integer(unit_num, 0, input_intmax, occ_mo_num(1))
call read_an_integer(unit_num, "nocc", 0, input_intmax, occ_mo_num(1))
no_inversion = .true.

case ("noccg")
if (no_inversion) call err_ivo_input
call read_an_integer(unit_num, 0, input_intmax, occ_mo_num(1))
call read_an_integer(unit_num, "noccg", 0, input_intmax, occ_mo_num(1))
inversion = .true.

case ("noccu")
if (no_inversion) call err_ivo_input
call read_an_integer(unit_num, 0, input_intmax, occ_mo_num(2))
call read_an_integer(unit_num, "noccu", 0, input_intmax, occ_mo_num(2))
inversion = .true.

case ("nvcut")
if (inversion) call err_ivo_input
call read_an_integer(unit_num, 0, input_intmax, vcut_mo_num(1))
call read_an_integer(unit_num, "nvcut", 0, input_intmax, vcut_mo_num(1))
no_inversion = .true.

case ("nvcutg")
if (no_inversion) call err_ivo_input
call read_an_integer(unit_num, 0, input_intmax, vcut_mo_num(1))
call read_an_integer(unit_num, "nvcutg", 0, input_intmax, vcut_mo_num(1))
inversion = .true.

case ("nvcutu")
if (no_inversion) call err_ivo_input
call read_an_integer(unit_num, 0, input_intmax, vcut_mo_num(2))
call read_an_integer(unit_num, "nvcutu", 0, input_intmax, vcut_mo_num(2))
inversion = .true.

case ("end")
Expand Down Expand Up @@ -645,10 +645,11 @@ subroutine create_valid_pattern(int_min, int_max, valid_pattern_string, invalid_
end if
end subroutine create_valid_pattern

subroutine read_an_integer(unit_num, allowed_min_int, allowed_max_int, result_int)
subroutine read_an_integer(unit_num, option_name, allowed_min_int, allowed_max_int, result_int)
implicit none
integer, intent(in) :: unit_num, allowed_min_int, allowed_max_int
integer, intent(inout) :: result_int
character(*), intent(in) :: option_name
character(:), allocatable :: pattern, invalid_input_message
logical :: is_comment, is_subst
character(len=max_str_length) :: input
Expand All @@ -667,13 +668,24 @@ subroutine read_an_integer(unit_num, allowed_min_int, allowed_max_int, result_in
call write_error_and_stop_read_an_integer
end if
read (input, *) result_int ! read an integer
if (result_int < allowed_min_int .or. allowed_max_int < result_int) then
if (rank == 0) then
print *, "ERROR: Your input is out of range. option_name: ", option_name
print *, "input:", result_int
print *, "minimum allowed value:", allowed_min_int
print *, "maximum allowed value:", allowed_max_int
end if
call write_error_and_stop_read_an_integer
end if
exit
end do
contains
subroutine write_error_and_stop_read_an_integer
implicit none
print *, "ERROR: Error in input, can't read a integer value!!. Stop the program. rank:", rank
print *, "input: ", input
if (rank == 0) then
print *, "ERROR: Error in input, failed to read or validate an integer!!. Stop the program."
print *, "input: ", trim(adjustl(input))
end if
call stop_with_errorcode(1)
end subroutine write_error_and_stop_read_an_integer
end subroutine read_an_integer
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