PTEROSOR/QuAcK
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new keyword for ppRPA

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This commit is contained in:
Pierre-Francois Loos 2019-10-05 23:32:17 +02:00
parent 923d1a8bd6
commit 9926f50ef4
3 changed files with 22 additions and 20 deletions
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4
input/methods
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@ -4,8 +4,8 @@
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
F F F F F F
# CIS TDHF ADC # CIS TDHF ppRPA ADC
F T F F T T F
# GF2 GF3 # GF2 GF3
F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW

6
src/QuAcK/ppRPA.f90
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@ -35,9 +35,9 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'************************************************' write(*,*)'****************************************'
write(*,*)'| Time-dependent Hartree-Fock calculation |' write(*,*)'| particle-particle RPA calculation |'
write(*,*)'************************************************' write(*,*)'****************************************'
write(*,*) write(*,*)
! Initialization ! Initialization

32
src/QuAcK/read_methods.f90
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@ -1,9 +1,9 @@
subroutine read_methods(doRHF,doUHF,doMOM, & subroutine read_methods(doRHF,doUHF,doMOM, &
doMP2,doMP3,doMP2F12, & doMP2,doMP3,doMP2F12, &
doCCD,doCCSD,doCCSDT, & doCCD,doCCSD,doCCSDT, &
doCIS,doTDHF,doADC, & doCIS,doTDHF,doppRPA,doADC, &
doGF2,doGF3, & doGF2,doGF3, &
doG0W0,doevGW,doqsGW, & doG0W0,doevGW,doqsGW, &
doMCMP2) doMCMP2)
! Read desired methods ! Read desired methods
@ -15,14 +15,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
logical,intent(out) :: doRHF,doUHF,doMOM logical,intent(out) :: doRHF,doUHF,doMOM
logical,intent(out) :: doMP2,doMP3,doMP2F12 logical,intent(out) :: doMP2,doMP3,doMP2F12
logical,intent(out) :: doCCD,doCCSD,doCCSDT logical,intent(out) :: doCCD,doCCSD,doCCSDT
logical,intent(out) :: doCIS,doTDHF,doADC logical,intent(out) :: doCIS,doTDHF,doppRPA,doADC
logical,intent(out) :: doGF2,doGF3 logical,intent(out) :: doGF2,doGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW logical,intent(out) :: doG0W0,doevGW,doqsGW
logical,intent(out) :: doMCMP2 logical,intent(out) :: doMCMP2
! Local variables ! Local variables
character(len=1) :: answer1,answer2,answer3 character(len=1) :: answer1,answer2,answer3,answer4
! Open file with method specification ! Open file with method specification
@ -42,9 +42,10 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
doCCSD = .false. doCCSD = .false.
doCCSDT = .false. doCCSDT = .false.
doCIS = .false. doCIS = .false.
doTDHF = .false. doTDHF = .false.
doADC = .false. doppRPA = .false.
doADC = .false.
doGF2 = .false. doGF2 = .false.
doGF3 = .false. doGF3 = .false.
@ -82,10 +83,11 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
! Read excited state methods ! Read excited state methods
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3 read(1,*) answer1,answer2,answer3,answer4
if(answer1 == 'T') doCIS = .true. if(answer1 == 'T') doCIS = .true.
if(answer2 == 'T') doTDHF = .true. if(answer2 == 'T') doTDHF = .true.
if(answer3 == 'T') doADC = .true. if(answer3 == 'T') doppRPA = .true.
if(answer4 == 'T') doADC = .true.
! Read Green function methods ! Read Green function methods