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cleanup read_methods

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This commit is contained in:
Pierre-Francois Loos 2023-07-29 09:28:22 +02:00
parent 7aa52da10d
commit 76230b7990
1 changed files with 51 additions and 50 deletions
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101
src/QuAcK/read_methods.f90
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@ -36,7 +36,7 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
open(unit=1,file='input/methods') open(unit=1,file='input/methods')
! Set all the booleans to false ! Read mean-field methods
doRHF = .false. doRHF = .false.
doUHF = .false. doUHF = .false.
@ -44,53 +44,6 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
doUMOM = .false. doUMOM = .false.
doKS = .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,*)
read(1,*) answer1,answer2,answer3,answer4,answer5 read(1,*) answer1,answer2,answer3,answer4,answer5
if(answer1 == 'T') doRHF = .true. if(answer1 == 'T') doRHF = .true.
@ -101,6 +54,9 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
! Read MPn methods ! Read MPn methods
doMP2 = .false.
doMP3 = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2 read(1,*) answer1,answer2
if(answer1 == 'T') doMP2 = .true. if(answer1 == 'T') doMP2 = .true.
@ -108,6 +64,12 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
! Read CC methods ! Read CC methods
doCCD = .false.
dopCCD = .false.
doDCD = .false.
doCCSD = .false.
doCCSDT = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5 read(1,*) answer1,answer2,answer3,answer4,answer5
if(answer1 == 'T') doCCD = .true. if(answer1 == 'T') doCCD = .true.
@ -117,6 +79,12 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
if(answer5 == 'T') doCCSDT = .true. if(answer5 == 'T') doCCSDT = .true.
! Read weird CC methods ! Read weird CC methods
do_drCCD = .false.
do_rCCD = .false.
do_crCCD = .false.
do_lCCD = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4 read(1,*) answer1,answer2,answer3,answer4
if(answer1 == 'T') do_drCCD = .true. 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(answer3 == 'T') do_crCCD = .true.
if(answer4 == 'T') do_lCCD = .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,*)
read(1,*) answer1,answer2,answer3,answer4,answer5 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(answer5 == 'T') doFCI = .true.
if(doCIS_D) doCIS = .true. if(doCIS_D) doCIS = .true.
! Read RPA methods
dophRPA = .false.
dophRPAx = .false.
docrRPA = .false.
doppRPA = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4 read(1,*) answer1,answer2,answer3,answer4
if(answer1 == 'T') dophRPA = .true. if(answer1 == 'T') dophRPA = .true.
@ -142,7 +123,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
if(answer3 == 'T') docrRPA = .true. if(answer3 == 'T') docrRPA = .true.
if(answer4 == 'T') doppRPA = .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,*)
read(1,*) answer1,answer2,answer3,answer4,answer5 read(1,*) answer1,answer2,answer3,answer4,answer5
@ -154,6 +141,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
! Read GW methods ! Read GW methods
doG0W0 = .false.
doevGW = .false.
doqsGW = .false.
doSRGqsGW = .false.
doufG0W0 = .false.
doufGW = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6 read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
if(answer1 == 'T') doG0W0 = .true. if(answer1 == 'T') doG0W0 = .true.
@ -165,6 +159,13 @@ subroutine read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
! Read GT methods ! Read GT methods
doG0T0pp = .false.
doevGTpp = .false.
doqsGTpp = .false.
doG0T0eh = .false.
doevGTeh = .false.
doqsGTeh = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6 read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
if(answer1 == 'T') doG0T0pp = .true. if(answer1 == 'T') doG0T0pp = .true.