diff --git a/src/QuAcK/read_methods.f90 b/src/QuAcK/read_methods.f90 index 30e7a79..1626798 100644 --- a/src/QuAcK/read_methods.f90 +++ b/src/QuAcK/read_methods.f90 @@ -36,7 +36,7 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & open(unit=1,file='input/methods') -! Set all the booleans to false +! Read mean-field methods doRHF = .false. doUHF = .false. @@ -44,53 +44,6 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & doUMOM = .false. doKS = .false. - doMP2 = .false. - doMP3 = .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. - - dophRPA = .false. - dophRPAx = .false. - docrRPA = .false. - doppRPA = .false. - - doG0F2 = .false. - doevGF2 = .false. - doqsGF2 = .false. - doG0F3 = .false. - doevGF3 = .false. - - doG0W0 = .false. - doevGW = .false. - doqsGW = .false. - doSRGqsGW = .false. - doufG0W0 = .false. - doufGW = .false. - - doG0T0pp = .false. - doevGTpp = .false. - doqsGTpp = .false. - doG0T0eh = .false. - doevGTeh = .false. - doqsGTeh = .false. - -! Read mean-field methods - read(1,*) read(1,*) answer1,answer2,answer3,answer4,answer5 if(answer1 == 'T') doRHF = .true. @@ -101,6 +54,9 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & ! Read MPn methods + doMP2 = .false. + doMP3 = .false. + read(1,*) read(1,*) answer1,answer2 if(answer1 == 'T') doMP2 = .true. @@ -108,6 +64,12 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & ! Read CC methods + doCCD = .false. + dopCCD = .false. + doDCD = .false. + doCCSD = .false. + doCCSDT = .false. + read(1,*) read(1,*) answer1,answer2,answer3,answer4,answer5 if(answer1 == 'T') doCCD = .true. @@ -117,6 +79,12 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & if(answer5 == 'T') doCCSDT = .true. ! Read weird CC methods + + do_drCCD = .false. + do_rCCD = .false. + do_crCCD = .false. + do_lCCD = .false. + read(1,*) read(1,*) answer1,answer2,answer3,answer4 if(answer1 == 'T') do_drCCD = .true. @@ -124,7 +92,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & if(answer3 == 'T') do_crCCD = .true. if(answer4 == 'T') do_lCCD = .true. -! Read excited state methods +! Read CI methods + + doCIS = .false. + doCIS_D = .false. + doCID = .false. + doCISD = .false. + doFCI = .false. read(1,*) read(1,*) answer1,answer2,answer3,answer4,answer5 @@ -135,6 +109,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & if(answer5 == 'T') doFCI = .true. if(doCIS_D) doCIS = .true. +! Read RPA methods + + dophRPA = .false. + dophRPAx = .false. + docrRPA = .false. + doppRPA = .false. + read(1,*) read(1,*) answer1,answer2,answer3,answer4 if(answer1 == 'T') dophRPA = .true. @@ -142,7 +123,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & if(answer3 == 'T') docrRPA = .true. if(answer4 == 'T') doppRPA = .true. -! Read Green function methods +! Read Green's function methods + + doG0F2 = .false. + doevGF2 = .false. + doqsGF2 = .false. + doG0F3 = .false. + doevGF3 = .false. read(1,*) read(1,*) answer1,answer2,answer3,answer4,answer5 @@ -154,6 +141,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & ! Read GW methods + doG0W0 = .false. + doevGW = .false. + doqsGW = .false. + doSRGqsGW = .false. + doufG0W0 = .false. + doufGW = .false. + read(1,*) read(1,*) answer1,answer2,answer3,answer4,answer5,answer6 if(answer1 == 'T') doG0W0 = .true. @@ -165,6 +159,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, & ! Read GT methods + doG0T0pp = .false. + doevGTpp = .false. + doqsGTpp = .false. + doG0T0eh = .false. + doevGTeh = .false. + doqsGTeh = .false. + read(1,*) read(1,*) answer1,answer2,answer3,answer4,answer5,answer6 if(answer1 == 'T') doG0T0pp = .true.