PTEROSOR/QuAcK
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TDHF Ec

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This commit is contained in:
Pierre-Francois Loos 2019-05-23 09:53:23 +02:00
parent fb820d3142
commit b18613c763
9 changed files with 68 additions and 84 deletions
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40
input/basis
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@ -1,33 +1,9 @@
1 16
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000

8
input/methods
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@ -1,14 +1,14 @@
# RHF UHF MOM
T F F
# MP2 MP3 MP2-F12
T F F
F F F
# CCD CCSD CCSD(T)
F F F
# CIS TDHF ADC
T T F
F T F
# GF2 GF3
T F
F F
# G0W0 evGW qsGW
T T F
T F F
# MCMP2
F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
1 1 1 0 0
# Znuc x y z
X 0.0 0.0 0.0
He 0.0 0.0 0.0

2
input/options
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@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
64 0.00001 T 10 F F T F F F F
64 0.00001 T 20 F F T F F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

34
input/weight
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@ -1,29 +1,9 @@
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
0.2976000 1.0000000
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000
1.2750000 1.0000000

3
src/QuAcK/G0W0.f90
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@ -15,7 +15,8 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ENuc,ERHF
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)

4
src/QuAcK/QuAcK.f90
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@ -90,7 +90,7 @@ program QuAcK
! Spherium calculation?
doSph = .true.
doSph = .false.
call cpu_time(start_QuAcK)
@ -386,7 +386,7 @@ program QuAcK
if(doTDHF) then
call cpu_time(start_TDHF)
call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
call cpu_time(end_TDHF)
t_TDHF = end_TDHF - start_TDHF

49
src/QuAcK/TDHF.f90
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@ -1,4 +1,4 @@
subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
! Perform random phase approximation calculation
@ -7,18 +7,30 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
! Input variables
logical,intent(in) :: singlet_manifold,triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),e(nBas)
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
logical :: dRPA,TDA,BSE
logical :: dRPA
logical :: TDA
logical :: BSE
integer :: ispin
double precision,allocatable :: Omega(:,:),XpY(:,:,:)
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision :: rho
double precision :: EcRPA
double precision :: EcRPA(nspin)
! Hello world
@ -28,6 +40,10 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
write(*,*)'************************************************'
write(*,*)
! Initialization
EcRPA(:) = 0d0
! Switch on exchange for TDHF
dRPA = .false.
@ -51,17 +67,11 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
ispin = 1
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
rho,EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
endif
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Triplet manifold
if(triplet_manifold) then
@ -69,9 +79,18 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI,e)
ispin = 2
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI, &
rho,EcRPA,Omega(:,ispin),XpY(:,:,ispin))
rho,EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
endif
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A40,F15.6)') 'RPA@TDHF correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A40,F15.6)') 'RPA@TDHF total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine TDHF

8
src/QuAcK/linear_response.f90
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@ -46,6 +46,12 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
ApB = A + B
AmB = A - B
! print*,'A'
! call matout(nS,nS,A)
! print*,'B'
! call matout(nS,nS,B)
! print*,'A+B'
! call matout(nS,nS,ApB)
@ -84,4 +90,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
! print*,'EcRPA = ',EcRPA
end subroutine linear_response