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https://github.com/pfloos/quack
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123 lines
2.5 KiB
Fortran
123 lines
2.5 KiB
Fortran
subroutine read_options(debug,chemist_notation,ExpS,doOv,doKin,doNuc,doERI,doF12,doYuk,doErf,do3eInt,do4eInt)
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! Read desired methods
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(out) :: debug
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logical,intent(out) :: chemist_notation
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double precision,intent(out) :: ExpS
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logical,intent(out) :: doOv
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logical,intent(out) :: doKin
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logical,intent(out) :: doNuc
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logical,intent(out) :: doERI
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logical,intent(out) :: doF12
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logical,intent(out) :: doYuk
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logical,intent(out) :: doErf
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logical,intent(out) :: do3eInt(n3eInt)
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logical,intent(out) :: do4eInt(n4eInt)
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! Local variables
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character(len=1) :: answer1,answer2,answer3,answer4
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! Open file with method specification
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open(unit=1,file='input/int')
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! Read HF options
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debug = .false.
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chemist_notation = .false.
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ExpS = 1d0
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doOv = .false.
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doKin = .false.
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doNuc = .false.
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doERI = .false.
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doF12 = .false.
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doYuk = .false.
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doErf = .false.
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do3eInt(1) = .false.
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do3eInt(2) = .false.
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do3eInt(3) = .false.
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do4eInt(1) = .false.
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do4eInt(2) = .false.
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do4eInt(3) = .false.
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! Debugging mode
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read(1,*)
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read(1,*) answer1
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if(answer1 == 'T') debug = .true.
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! Chem or Phys notations?
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read(1,*)
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read(1,*) answer1
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if(answer1 == 'T') chemist_notation = .true.
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! Read exponent of Slater geminal
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read(1,*)
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read(1,*) ExpS
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,F16.10)') 'Slater geminal exponent',ExpS
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write(*,'(A28)') '------------------'
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write(*,*)
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! One-electron integrals
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read(1,*)
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') doOv = .true.
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if(answer2 == 'T') doKin = .true.
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if(answer3 == 'T') doNuc = .true.
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! Two-electron integrals
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4
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if(answer1 == 'T') doERI = .true.
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if(answer2 == 'T') doF12 = .true.
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if(answer3 == 'T') doYuk = .true.
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if(answer4 == 'T') doErf = .true.
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! Three-electron integrals
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read(1,*)
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') do3eInt(1) = .true.
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if(answer2 == 'T') do3eInt(2) = .true.
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if(answer3 == 'T') do3eInt(3) = .true.
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! Four-electron integrals
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read(1,*)
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') do4eInt(1) = .true.
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if(answer2 == 'T') do4eInt(2) = .true.
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if(answer3 == 'T') do4eInt(3) = .true.
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! Close file with options
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close(unit=1)
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end subroutine read_options
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