mirror of
https://github.com/pfloos/quack
synced 2024-10-06 16:26:11 +02:00
182 lines
4.7 KiB
Fortran
182 lines
4.7 KiB
Fortran
subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
|
doMP2,doMP3,doMP2F12, &
|
|
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
|
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
|
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
|
doRPA,doRPAx,docrRPA,doppRPA, &
|
|
doG0F2,doevGF2,doqsGF2, &
|
|
doG0F3,doevGF3, &
|
|
doG0W0,doevGW,doqsGW, &
|
|
doufG0W0,doufGW, &
|
|
doG0T0,doevGT,doqsGT, &
|
|
doMCMP2)
|
|
|
|
! Read desired methods
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
logical,intent(out) :: doRHF,doUHF,doKS,doMOM
|
|
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
|
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
|
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
|
|
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
|
logical,intent(out) :: doRPA,doRPAx,docrRPA,doppRPA
|
|
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
|
logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
|
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
|
logical,intent(out) :: doMCMP2
|
|
|
|
! Local variables
|
|
|
|
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
|
|
|
! Open file with method specification
|
|
|
|
open(unit=1,file='input/methods')
|
|
|
|
! Set all the booleans to false
|
|
|
|
doRHF = .false.
|
|
doUHF = .false.
|
|
doKS = .false.
|
|
doMOM = .false.
|
|
|
|
doMP2 = .false.
|
|
doMP3 = .false.
|
|
doMP2F12 = .false.
|
|
|
|
doCCD = .false.
|
|
dopCCD = .false.
|
|
doDCD = .false.
|
|
doCCSD = .false.
|
|
doCCSDT = .false.
|
|
|
|
do_drCCD = .false.
|
|
do_rCCD = .false.
|
|
do_crCCD = .false.
|
|
do_lCCD = .false.
|
|
|
|
doCIS = .false.
|
|
doCIS_D = .false.
|
|
doCID = .false.
|
|
doCISD = .false.
|
|
doFCI = .false.
|
|
|
|
doRPA = .false.
|
|
doRPAx = .false.
|
|
docrRPA = .false.
|
|
doppRPA = .false.
|
|
|
|
doG0F2 = .false.
|
|
doevGF2 = .false.
|
|
doqsGF2 = .false.
|
|
doG0F3 = .false.
|
|
doevGF3 = .false.
|
|
|
|
doG0W0 = .false.
|
|
doevGW = .false.
|
|
doqsGW = .false.
|
|
doufG0W0 = .false.
|
|
doufGW = .false.
|
|
|
|
doG0T0 = .false.
|
|
doevGT = .false.
|
|
doqsGT = .false.
|
|
|
|
doMCMP2 = .false.
|
|
|
|
! Read mean-field methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3,answer4
|
|
if(answer1 == 'T') doRHF = .true.
|
|
if(answer2 == 'T') doUHF = .true.
|
|
if(answer3 == 'T') doKS = .true.
|
|
if(answer4 == 'T') doMOM = .true.
|
|
|
|
! Read MPn methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3
|
|
if(answer1 == 'T') doMP2 = .true.
|
|
if(answer2 == 'T') doMP3 = .true.
|
|
if(answer3 == 'T') doMP2F12 = .true.
|
|
|
|
! Read CC methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3,answer4,answer5
|
|
if(answer1 == 'T') doCCD = .true.
|
|
if(answer2 == 'T') dopCCD = .true.
|
|
if(answer3 == 'T') doDCD = .true.
|
|
if(answer4 == 'T') doCCSD = .true.
|
|
if(answer5 == 'T') doCCSDT = .true.
|
|
|
|
! Read weird CC methods
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3,answer4
|
|
if(answer1 == 'T') do_drCCD = .true.
|
|
if(answer2 == 'T') do_rCCD = .true.
|
|
if(answer3 == 'T') do_crCCD = .true.
|
|
if(answer4 == 'T') do_lCCD = .true.
|
|
|
|
! Read excited state methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3,answer4,answer5
|
|
if(answer1 == 'T') doCIS = .true.
|
|
if(answer2 == 'T') doCIS_D = .true.
|
|
if(answer3 == 'T') doCID = .true.
|
|
if(answer4 == 'T') doCISD = .true.
|
|
if(answer5 == 'T') doFCI = .true.
|
|
if(doCIS_D) doCIS = .true.
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3,answer4
|
|
if(answer1 == 'T') doRPA = .true.
|
|
if(answer2 == 'T') doRPAx = .true.
|
|
if(answer3 == 'T') docrRPA = .true.
|
|
if(answer4 == 'T') doppRPA = .true.
|
|
|
|
! Read Green function methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3,answer4,answer5
|
|
if(answer1 == 'T') doG0F2 = .true.
|
|
if(answer2 == 'T') doevGF2 = .true.
|
|
if(answer3 == 'T') doqsGF2 = .true.
|
|
if(answer4 == 'T') doG0F3 = .true.
|
|
if(answer5 == 'T') doevGF3 = .true.
|
|
|
|
! Read GW methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3,answer4,answer5
|
|
if(answer1 == 'T') doG0W0 = .true.
|
|
if(answer2 == 'T') doevGW = .true.
|
|
if(answer3 == 'T') doqsGW = .true.
|
|
if(answer4 == 'T') doufG0W0 = .true.
|
|
if(answer5 == 'T') doufGW = .true.
|
|
|
|
! Read GT methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1,answer2,answer3
|
|
if(answer1 == 'T') doG0T0 = .true.
|
|
if(answer2 == 'T') doevGT = .true.
|
|
if(answer3 == 'T') doqsGT = .true.
|
|
|
|
! Read stochastic methods
|
|
|
|
read(1,*)
|
|
read(1,*) answer1
|
|
if(answer1 == 'T') doMCMP2 = .true.
|
|
|
|
! Close file with geometry specification
|
|
|
|
close(unit=1)
|
|
|
|
end subroutine read_methods
|