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star implementation of CISD

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This commit is contained in:
Pierre-Francois Loos 2020-04-20 12:28:19 +02:00
parent 88c13a8ec9
commit 13b170fc2f
10 changed files with 292 additions and 107 deletions
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44
input/basis
View File

@ -1,39 +1,9 @@
1 10 1 3
S 8 S 3
1 24350.0000000 0.0005020 1 38.3600000 0.0238090
2 3650.0000000 0.0038810 2 5.7700000 0.1548910
3 829.6000000 0.0199970 3 1.2400000 0.4699870
4 234.0000000 0.0784180
5 75.6100000 0.2296760
6 26.7300000 0.4327220
7 9.9270000 0.3506420
8 1.1020000 -0.0076450
S 8
1 24350.0000000 -0.0001180
2 3650.0000000 -0.0009150
3 829.6000000 -0.0047370
4 234.0000000 -0.0192330
5 75.6100000 -0.0603690
6 26.7300000 -0.1425080
7 9.9270000 -0.1777100
8 1.1020000 0.6058360
S 1 S 1
1 2.8360000 1.0000000 1 0.2976000 1.0000000
S 1
1 0.3782000 1.0000000
P 3
1 54.7000000 0.0171510
2 12.4300000 0.1076560
3 3.6790000 0.3216810
P 1 P 1
1 1.1430000 1.0000000 1 1.2750000 1.0000000
P 1
1 0.3300000 1.0000000
D 1
1 4.0140000 1.0000000
D 1
1 1.0960000 1.0000000
F 1
1 2.5440000 1.0000000

10
input/methods
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@ -6,13 +6,15 @@
F F F F F F
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS RPA RPAx ppRPA ADC # CIS CID CISD
F F F F F F F T
# RPA RPAx ppRPA
F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
T F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F F F F
# MCMP2 # MCMP2
F F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 5 5 0 0 1 1 1 0 0
# Znuc x y z # Znuc x y z
Ne 0.0 0.0 0.0 He 0.0 0.0 0.0

2
input/molecule.xyz
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@ -1,3 +1,3 @@
1 1
Ne 0.0000000000 0.0000000000 0.0000000000 He 0.0000000000 0.0000000000 0.0000000000

44
input/weight
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@ -1,39 +1,9 @@
1 10 1 3
S 8 S 3
1 24350.0000000 0.0005020 1 38.3600000 0.0238090
2 3650.0000000 0.0038810 2 5.7700000 0.1548910
3 829.6000000 0.0199970 3 1.2400000 0.4699870
4 234.0000000 0.0784180
5 75.6100000 0.2296760
6 26.7300000 0.4327220
7 9.9270000 0.3506420
8 1.1020000 -0.0076450
S 8
1 24350.0000000 -0.0001180
2 3650.0000000 -0.0009150
3 829.6000000 -0.0047370
4 234.0000000 -0.0192330
5 75.6100000 -0.0603690
6 26.7300000 -0.1425080
7 9.9270000 -0.1777100
8 1.1020000 0.6058360
S 1 S 1
1 2.8360000 1.0000000 1 0.2976000 1.0000000
S 1
1 0.3782000 1.0000000
P 3
1 54.7000000 0.0171510
2 12.4300000 0.1076560
3 3.6790000 0.3216810
P 1 P 1
1 1.1430000 1.0000000 1 1.2750000 1.0000000
P 1
1 0.3300000 1.0000000
D 1
1 4.0140000 1.0000000
D 1
1 1.0960000 1.0000000
F 1
1 2.5440000 1.0000000

204
src/QuAcK/CISD.f90 Normal file
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@ -0,0 +1,204 @@
subroutine CISD(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI,eHF)
! Perform configuration interaction with singles and doubles
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
logical :: dump_trans = .false.
integer :: i,j,k,l
integer :: a,b,c,d
integer :: ia,jb,iajb,kcld
integer :: ishift,jshift
integer :: ispin
integer :: nS
integer :: nD
integer :: nSD
double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:),Omega(:)
! Hello world
write(*,*)
write(*,*)'******************************************************'
write(*,*)'| Configuration Interaction with Singles and Doubles |'
write(*,*)'******************************************************'
write(*,*)
! Compute CIS matrix
if(singlet_manifold) then
ispin = 1
! Dimensions
nS = (nO - nC)*(nV - nR)
nD = (nO - nC)*(nO - nC + 1)/2*(nV - nR)*(nV - nR + 1)/2
nSD = 1 + nS + nD
print*,'nS = ',nS
print*,'nD = ',nD
print*,'nSD = ',nSD
! Memory allocation
allocate(H(nSD,nSD),Omega(nSD))
! 0D block
ishift = 0
jshift = 1 + nS
iajb = 0
do i=nC+1,nO
do a=1,nV-nR
do j=i,nO
do b=a,nV-nR
iajb = iajb + 1
H(ishift+1,jshift+iajb) = ERI(i,j,nO+a,nO+b)
end do
end do
end do
end do
! SS block
ishift = 1
jshift = 1
ia = 0
jb = 0
do i=nC+1,nO
do a=1,nV-nR
ia = ia + 1
do j=nC+1,nO
do b=1,nV-nR
jb = jb + 1
H(ishift+ia,jshift+jb) &
= Kronecker_delta(i,j)*Kronecker_delta(a,b)*(eHF(nO+a) - eHF(i)) &
+ ERI(nO+a,j,i,nO+b) - ERI(nO+a,j,nO+b,i)
end do
end do
end do
end do
! SD block
ishift = 1
jshift = 1 + nS
ia = 0
kcld = 0
do i=nC+1,nO
do a=1,nV-nR
ia = ia + 1
do k=nC+1,nO
do c=1,nV-nR
do l=k,nO
do d=c,nV-nR
kcld = kcld + 1
H(ishift+ia,jshift+kcld) &
= Kronecker_delta(i,k)*(ERI(nO+a,l,nO+c,nO+d) - ERI(nO+a,l,nO+d,nO+c)) &
- Kronecker_delta(i,l)*(ERI(nO+a,k,nO+c,nO+d) - ERI(nO+a,k,nO+d,nO+c)) &
- Kronecker_delta(a,c)*(ERI(k,l,i,nO+d) - ERI(k,l,nO+d,i)) &
+ Kronecker_delta(a,d)*(ERI(k,l,i,nO+c) - ERI(k,l,nO+c,i))
end do
end do
end do
end do
end do
end do
! DD block
ishift = 1 + nS
jshift = 1 + nS
iajb = 0
kcld = 0
do i=nC+1,nO
do a=1,nV-nR
do j=i,nO
do b=a,nV-nR
iajb = iajb + 1
do k=nC+1,nO
do c=1,nV-nR
do l=k,nO
do d=c,nV-nR
kcld = kcld + 1
! H(ishift+iajb,jshift+kcld) &
! = Kronecker_delta(i,k)*(ERI(a,l,c,d) - ERI(a,l,d,c)) &
! - Kronecker_delta(i,l)*(ERI(a,k,c,d) - ERI(a,k,d,c)) &
! - Kronecker_delta(a,c)*(ERI(k,l,i,d) - ERI(k,l,d,i)) &
! + Kronecker_delta(a,d)*(ERI(k,l,i,c) - ERI(k,l,c,i))
end do
end do
end do
end do
end do
end do
end do
end do
call diagonalize_matrix(nSD,H,Omega)
call print_excitation('CISD ',ispin,nS,Omega)
if(dump_trans) then
print*,'Singlet CISD transition vectors'
call matout(nSD,nSD,H)
write(*,*)
endif
endif
! if(triplet_manifold) then
! ispin = 2
!
! call diagonalize_matrix(nSD,H,Omega)
! call print_excitation('CISD ',ispin,nSD,Omega)
! if(dump_trans) then
! print*,'Triplet CIS transition vectors'
! call matout(nSD,nSD,H)
! write(*,*)
! endif
! endif
end subroutine CISD

61
src/QuAcK/QuAcK.f90
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@ -8,8 +8,9 @@ program QuAcK
logical :: doMP2,doMP3,doMP2F12 logical :: doMP2,doMP3,doMP2F12
logical :: doCCD,doCCSD,doCCSDT logical :: doCCD,doCCSD,doCCSDT
logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
logical :: doCIS,doRPA,doRPAx logical :: doCIS,doCID,doCISD
logical :: doppRPA,doADC logical :: doRPA,doRPAx,doppRPA
logical :: doADC
logical :: doG0F2,doevGF2,doG0F3,doevGF3 logical :: doG0F2,doevGF2,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW logical :: doG0W0,doevGW,doqsGW
logical :: doG0T0,doevGT,doqsGT logical :: doG0T0,doevGT,doqsGT
@ -61,6 +62,8 @@ program QuAcK
double precision :: start_CCD ,end_CCD ,t_CCD double precision :: start_CCD ,end_CCD ,t_CCD
double precision :: start_CCSD ,end_CCSD ,t_CCSD double precision :: start_CCSD ,end_CCSD ,t_CCSD
double precision :: start_CIS ,end_CIS ,t_CIS double precision :: start_CIS ,end_CIS ,t_CIS
double precision :: start_CID ,end_CID ,t_CID
double precision :: start_CISD ,end_CISD ,t_CISD
double precision :: start_RPA ,end_RPA ,t_RPA double precision :: start_RPA ,end_RPA ,t_RPA
double precision :: start_RPAx ,end_RPAx ,t_RPAx double precision :: start_RPAx ,end_RPAx ,t_RPAx
double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
@ -128,8 +131,8 @@ program QuAcK
doMP2,doMP3,doMP2F12, & doMP2,doMP3,doMP2F12, &
doCCD,doCCSD,doCCSDT, & doCCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_lCCD,do_pCCD, & do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
doCIS,doRPA,doRPAx, & doCIS,doCID,doCISD, &
doppRPA,doADC, & doRPA,doRPAx,doppRPA, &
doG0F2,doevGF2,doG0F3,doevGF3, & doG0F2,doevGF2,doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, & doG0W0,doevGW,doqsGW, &
doG0T0,doevGT,doqsGT, & doG0T0,doevGT,doqsGT, &
@ -491,6 +494,38 @@ program QuAcK
end if end if
!------------------------------------------------------------------------
! Compute CID excitations
!------------------------------------------------------------------------
if(doCID) then
call cpu_time(start_CID)
! call CID(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI_MO,eHF)
call cpu_time(end_CID)
t_CID = end_CID - start_CID
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CID = ',t_CID,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute CISD excitations
!------------------------------------------------------------------------
if(doCISD) then
call cpu_time(start_CISD)
call CISD(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI_MO,eHF)
call cpu_time(end_CISD)
t_CISD = end_CISD - start_CISD
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CISD = ',t_CISD,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute (direct) RPA excitations ! Compute (direct) RPA excitations
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -546,18 +581,18 @@ program QuAcK
! Compute ADC excitations ! Compute ADC excitations
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(doADC) then ! if(doADC) then
call cpu_time(start_ADC) ! call cpu_time(start_ADC)
call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF, & ! call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF, &
nBas,nC(1),nO(1),nV(1),nR(1),eHF,ERI_MO) ! nBas,nC(1),nO(1),nV(1),nR(1),eHF,ERI_MO)
call cpu_time(end_ADC) ! call cpu_time(end_ADC)
t_ADC = end_ADC - start_ADC ! t_ADC = end_ADC - start_ADC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ADC = ',t_ADC,' seconds' ! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ADC = ',t_ADC,' seconds'
write(*,*) ! write(*,*)
end if ! end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute G0F2 electronic binding energies ! Compute G0F2 electronic binding energies

2
src/QuAcK/linear_response_A_matrix.f90
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@ -16,7 +16,7 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
! Local variables ! Local variables
double precision :: delta_spin,delta_dRPA double precision :: delta_spin,delta_dRPA
double precision :: Kronecker_delta double precision,external :: Kronecker_delta
integer :: i,j,a,b,ia,jb integer :: i,j,a,b,ia,jb

3
src/QuAcK/ppRPA.f90
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@ -56,9 +56,6 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
nOO = nO*(nO+1)/2 nOO = nO*(nO+1)/2
nVV = nV*(nV+1)/2 nVV = nV*(nV+1)/2
! print*,'nOO = ',nOO
! print*,'nVV = ',nVV
! Memory allocation ! Memory allocation
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), & allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &

25
src/QuAcK/read_methods.f90
View File

@ -2,8 +2,8 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
doMP2,doMP3,doMP2F12, & doMP2,doMP3,doMP2F12, &
doCCD,doCCSD,doCCSDT, & doCCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_lCCD,do_pCCD, & do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
doCIS,doRPA,doRPAx, & doCIS,doCID,doCISD, &
doppRPA,doADC, & doRPA,doRPAx,doppRPA, &
doG0F2,doevGF2,doG0F3,doevGF3, & doG0F2,doevGF2,doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, & doG0W0,doevGW,doqsGW, &
doG0T0,doevGT,doqsGT, & doG0T0,doevGT,doqsGT, &
@ -19,7 +19,8 @@ subroutine read_methods(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) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
logical,intent(out) :: doCIS,doRPA,doRPAx,doppRPA,doADC logical,intent(out) :: doCIS,doCID,doCISD
logical,intent(out) :: doRPA,doRPAx,doppRPA
logical,intent(out) :: doG0F2,doevGF2,doG0F3,doevGF3 logical,intent(out) :: doG0F2,doevGF2,doG0F3,doevGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW logical,intent(out) :: doG0W0,doevGW,doqsGW
logical,intent(out) :: doG0T0,doevGT,doqsGT logical,intent(out) :: doG0T0,doevGT,doqsGT
@ -53,10 +54,12 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
do_pCCD = .false. do_pCCD = .false.
doCIS = .false. doCIS = .false.
doCID = .false.
doCISD = .false.
doRPA = .false. doRPA = .false.
doRPAx = .false. doRPAx = .false.
doppRPA = .false. doppRPA = .false.
doADC = .false.
doG0F2 = .false. doG0F2 = .false.
doevGF2 = .false. doevGF2 = .false.
@ -108,12 +111,16 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
! Read excited state methods ! Read excited state methods
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5 read(1,*) answer1,answer2,answer3
if(answer1 == 'T') doCIS = .true. if(answer1 == 'T') doCIS = .true.
if(answer2 == 'T') doRPA = .true. if(answer2 == 'T') doCID = .true.
if(answer3 == 'T') doRPAx = .true. if(answer3 == 'T') doCISD = .true.
if(answer4 == 'T') doppRPA = .true.
if(answer5 == 'T') doADC = .true. read(1,*)
read(1,*) answer1,answer2,answer3
if(answer1 == 'T') doRPA = .true.
if(answer2 == 'T') doRPAx = .true.
if(answer3 == 'T') doppRPA = .true.
! Read Green function methods ! Read Green function methods