mirror of
https://github.com/pfloos/quack
synced 2024-11-04 21:23:55 +01:00
CCD variants
This commit is contained in:
parent
a3eef79eed
commit
eee1a1c6b4
79
input/basis
79
input/basis
@ -1,74 +1,9 @@
|
|||||||
1 10
|
1 3
|
||||||
S 8
|
S 3
|
||||||
1 19500.0000000 0.0005070
|
1 38.3600000 0.0238090
|
||||||
2 2923.0000000 0.0039230
|
2 5.7700000 0.1548910
|
||||||
3 664.5000000 0.0202000
|
3 1.2400000 0.4699870
|
||||||
4 187.5000000 0.0790100
|
|
||||||
5 60.6200000 0.2304390
|
|
||||||
6 21.4200000 0.4328720
|
|
||||||
7 7.9500000 0.3499640
|
|
||||||
8 0.8815000 -0.0078920
|
|
||||||
S 8
|
|
||||||
1 19500.0000000 -0.0001170
|
|
||||||
2 2923.0000000 -0.0009120
|
|
||||||
3 664.5000000 -0.0047170
|
|
||||||
4 187.5000000 -0.0190860
|
|
||||||
5 60.6200000 -0.0596550
|
|
||||||
6 21.4200000 -0.1400100
|
|
||||||
7 7.9500000 -0.1767820
|
|
||||||
8 0.8815000 0.6050430
|
|
||||||
S 1
|
S 1
|
||||||
1 2.2570000 1.0000000
|
1 0.2976000 1.0000000
|
||||||
S 1
|
|
||||||
1 0.3041000 1.0000000
|
|
||||||
P 3
|
|
||||||
1 43.8800000 0.0166650
|
|
||||||
2 9.9260000 0.1044720
|
|
||||||
3 2.9300000 0.3172600
|
|
||||||
P 1
|
P 1
|
||||||
1 0.9132000 1.0000000
|
1 1.2750000 1.0000000
|
||||||
P 1
|
|
||||||
1 0.2672000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 3.1070000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.8550000 1.0000000
|
|
||||||
F 1
|
|
||||||
1 1.9170000 1.0000000
|
|
||||||
2 10
|
|
||||||
S 8
|
|
||||||
1 19500.0000000 0.0005070
|
|
||||||
2 2923.0000000 0.0039230
|
|
||||||
3 664.5000000 0.0202000
|
|
||||||
4 187.5000000 0.0790100
|
|
||||||
5 60.6200000 0.2304390
|
|
||||||
6 21.4200000 0.4328720
|
|
||||||
7 7.9500000 0.3499640
|
|
||||||
8 0.8815000 -0.0078920
|
|
||||||
S 8
|
|
||||||
1 19500.0000000 -0.0001170
|
|
||||||
2 2923.0000000 -0.0009120
|
|
||||||
3 664.5000000 -0.0047170
|
|
||||||
4 187.5000000 -0.0190860
|
|
||||||
5 60.6200000 -0.0596550
|
|
||||||
6 21.4200000 -0.1400100
|
|
||||||
7 7.9500000 -0.1767820
|
|
||||||
8 0.8815000 0.6050430
|
|
||||||
S 1
|
|
||||||
1 2.2570000 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.3041000 1.0000000
|
|
||||||
P 3
|
|
||||||
1 43.8800000 0.0166650
|
|
||||||
2 9.9260000 0.1044720
|
|
||||||
3 2.9300000 0.3172600
|
|
||||||
P 1
|
|
||||||
1 0.9132000 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2672000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 3.1070000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.8550000 1.0000000
|
|
||||||
F 1
|
|
||||||
1 1.9170000 1.0000000
|
|
||||||
|
|||||||
@ -2,14 +2,14 @@
|
|||||||
T F F
|
T F F
|
||||||
# MP2 MP3 MP2-F12
|
# MP2 MP3 MP2-F12
|
||||||
T F F
|
T F F
|
||||||
# CCD CCSD CCSD(T) ringCCD ladderCCD
|
# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
|
||||||
F F F F F
|
F F F T T T T
|
||||||
# CIS RPA RPAx ppRPA ADC
|
# CIS RPA RPAx ppRPA ADC
|
||||||
T T T F F
|
F T T T 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
|
||||||
F F F
|
F F F
|
||||||
# MCMP2
|
# MCMP2
|
||||||
|
|||||||
@ -1,5 +1,4 @@
|
|||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
2 9 9 0 0
|
1 1 1 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
F 0. 0. 0.
|
He 0.0 0.0 0.0
|
||||||
F 0. 0. 2
|
|
||||||
|
|||||||
@ -1,4 +1,3 @@
|
|||||||
2
|
1
|
||||||
|
|
||||||
F 0.0000000000 0.0000000000 0.0000000000
|
He 0.0000000000 0.0000000000 0.0000000000
|
||||||
F 0.0000000000 0.0000000000 1.0583544980
|
|
||||||
|
|||||||
79
input/weight
79
input/weight
@ -1,74 +1,9 @@
|
|||||||
1 10
|
1 3
|
||||||
S 8
|
S 3
|
||||||
1 19500.0000000 0.0005070
|
1 38.3600000 0.0238090
|
||||||
2 2923.0000000 0.0039230
|
2 5.7700000 0.1548910
|
||||||
3 664.5000000 0.0202000
|
3 1.2400000 0.4699870
|
||||||
4 187.5000000 0.0790100
|
|
||||||
5 60.6200000 0.2304390
|
|
||||||
6 21.4200000 0.4328720
|
|
||||||
7 7.9500000 0.3499640
|
|
||||||
8 0.8815000 -0.0078920
|
|
||||||
S 8
|
|
||||||
1 19500.0000000 -0.0001170
|
|
||||||
2 2923.0000000 -0.0009120
|
|
||||||
3 664.5000000 -0.0047170
|
|
||||||
4 187.5000000 -0.0190860
|
|
||||||
5 60.6200000 -0.0596550
|
|
||||||
6 21.4200000 -0.1400100
|
|
||||||
7 7.9500000 -0.1767820
|
|
||||||
8 0.8815000 0.6050430
|
|
||||||
S 1
|
S 1
|
||||||
1 2.2570000 1.0000000
|
1 0.2976000 1.0000000
|
||||||
S 1
|
|
||||||
1 0.3041000 1.0000000
|
|
||||||
P 3
|
|
||||||
1 43.8800000 0.0166650
|
|
||||||
2 9.9260000 0.1044720
|
|
||||||
3 2.9300000 0.3172600
|
|
||||||
P 1
|
P 1
|
||||||
1 0.9132000 1.0000000
|
1 1.2750000 1.0000000
|
||||||
P 1
|
|
||||||
1 0.2672000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 3.1070000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.8550000 1.0000000
|
|
||||||
F 1
|
|
||||||
1 1.9170000 1.0000000
|
|
||||||
2 10
|
|
||||||
S 8
|
|
||||||
1 19500.0000000 0.0005070
|
|
||||||
2 2923.0000000 0.0039230
|
|
||||||
3 664.5000000 0.0202000
|
|
||||||
4 187.5000000 0.0790100
|
|
||||||
5 60.6200000 0.2304390
|
|
||||||
6 21.4200000 0.4328720
|
|
||||||
7 7.9500000 0.3499640
|
|
||||||
8 0.8815000 -0.0078920
|
|
||||||
S 8
|
|
||||||
1 19500.0000000 -0.0001170
|
|
||||||
2 2923.0000000 -0.0009120
|
|
||||||
3 664.5000000 -0.0047170
|
|
||||||
4 187.5000000 -0.0190860
|
|
||||||
5 60.6200000 -0.0596550
|
|
||||||
6 21.4200000 -0.1400100
|
|
||||||
7 7.9500000 -0.1767820
|
|
||||||
8 0.8815000 0.6050430
|
|
||||||
S 1
|
|
||||||
1 2.2570000 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.3041000 1.0000000
|
|
||||||
P 3
|
|
||||||
1 43.8800000 0.0166650
|
|
||||||
2 9.9260000 0.1044720
|
|
||||||
3 2.9300000 0.3172600
|
|
||||||
P 1
|
|
||||||
1 0.9132000 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2672000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 3.1070000 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.8550000 1.0000000
|
|
||||||
F 1
|
|
||||||
1 1.9170000 1.0000000
|
|
||||||
|
|||||||
@ -7,7 +7,7 @@ program QuAcK
|
|||||||
logical :: doRHF,doUHF,doMOM
|
logical :: doRHF,doUHF,doMOM
|
||||||
logical :: doMP2,doMP3,doMP2F12
|
logical :: doMP2,doMP3,doMP2F12
|
||||||
logical :: doCCD,doCCSD,doCCSDT
|
logical :: doCCD,doCCSD,doCCSDT
|
||||||
logical :: do_ring_CCD,do_ladder_CCD
|
logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
|
||||||
logical :: doCIS,doRPA,doRPAx
|
logical :: doCIS,doRPA,doRPAx
|
||||||
logical :: doppRPA,doADC
|
logical :: doppRPA,doADC
|
||||||
logical :: doG0F2,doevGF2,doG0F3,doevGF3
|
logical :: doG0F2,doevGF2,doG0F3,doevGF3
|
||||||
@ -117,7 +117,7 @@ program QuAcK
|
|||||||
call read_methods(doRHF,doUHF,doMOM, &
|
call read_methods(doRHF,doUHF,doMOM, &
|
||||||
doMP2,doMP3,doMP2F12, &
|
doMP2,doMP3,doMP2F12, &
|
||||||
doCCD,doCCSD,doCCSDT, &
|
doCCD,doCCSD,doCCSDT, &
|
||||||
do_ring_CCD,do_ladder_CCD, &
|
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
||||||
doCIS,doRPA,doRPAx, &
|
doCIS,doRPA,doRPAx, &
|
||||||
doppRPA,doADC, &
|
doppRPA,doADC, &
|
||||||
doG0F2,doevGF2,doG0F3,doevGF3, &
|
doG0F2,doevGF2,doG0F3,doevGF3, &
|
||||||
@ -392,14 +392,30 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform direct ring CCD calculation
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(do_drCCD) then
|
||||||
|
|
||||||
|
call cpu_time(start_CCD)
|
||||||
|
call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
||||||
|
call cpu_time(end_CCD)
|
||||||
|
|
||||||
|
t_CCD = end_CCD - start_CCD
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CCD,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Perform ring CCD calculation
|
! Perform ring CCD calculation
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
if(do_ring_CCD) then
|
if(do_rCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CCD)
|
||||||
call ring_CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
call rCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_CCD)
|
call cpu_time(end_CCD)
|
||||||
|
|
||||||
t_CCD = end_CCD - start_CCD
|
t_CCD = end_CCD - start_CCD
|
||||||
@ -412,14 +428,30 @@ program QuAcK
|
|||||||
! Perform ladder CCD calculation
|
! Perform ladder CCD calculation
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
if(do_ladder_CCD) then
|
if(do_lCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CCD)
|
||||||
call ladder_CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_CCD)
|
call cpu_time(end_CCD)
|
||||||
|
|
||||||
t_CCD = end_CCD - start_CCD
|
t_CCD = end_CCD - start_CCD
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CCD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CCD,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform pair CCD calculation
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(do_pCCD) then
|
||||||
|
|
||||||
|
call cpu_time(start_CCD)
|
||||||
|
call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
||||||
|
call cpu_time(end_CCD)
|
||||||
|
|
||||||
|
t_CCD = end_CCD - start_CCD
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CCD,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|||||||
187
src/QuAcK/drCCD.f90
Normal file
187
src/QuAcK/drCCD.f90
Normal file
@ -0,0 +1,187 @@
|
|||||||
|
subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||||
|
|
||||||
|
! Direct ring CCD module
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: maxSCF
|
||||||
|
integer,intent(in) :: max_diis
|
||||||
|
double precision,intent(in) :: thresh
|
||||||
|
|
||||||
|
integer,intent(in) :: nBas,nEl
|
||||||
|
double precision,intent(in) :: ENuc,ERHF
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: nBas2
|
||||||
|
integer :: nO
|
||||||
|
integer :: nV
|
||||||
|
integer :: nSCF
|
||||||
|
double precision :: Conv
|
||||||
|
double precision :: EcMP2,EcMP3,EcMP4
|
||||||
|
double precision :: ECCD,EcCCD
|
||||||
|
double precision,allocatable :: seHF(:)
|
||||||
|
double precision,allocatable :: sERI(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: eO(:)
|
||||||
|
double precision,allocatable :: eV(:)
|
||||||
|
double precision,allocatable :: delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: OOOO(:,:,:,:)
|
||||||
|
double precision,allocatable :: OOVV(:,:,:,:)
|
||||||
|
double precision,allocatable :: OVVO(:,:,:,:)
|
||||||
|
double precision,allocatable :: VVVV(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: X1(:,:,:,:)
|
||||||
|
double precision,allocatable :: X2(:,:)
|
||||||
|
double precision,allocatable :: X3(:,:)
|
||||||
|
double precision,allocatable :: X4(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: u(:,:,:,:)
|
||||||
|
double precision,allocatable :: v(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: r2(:,:,:,:)
|
||||||
|
double precision,allocatable :: t2(:,:,:,:)
|
||||||
|
|
||||||
|
! Hello world
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'**************************************'
|
||||||
|
write(*,*)'| direct ring CCD calculation |'
|
||||||
|
write(*,*)'**************************************'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Spatial to spin orbitals
|
||||||
|
|
||||||
|
nBas2 = 2*nBas
|
||||||
|
|
||||||
|
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
|
||||||
|
|
||||||
|
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
|
||||||
|
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
|
||||||
|
|
||||||
|
! Antysymmetrize ERIs
|
||||||
|
|
||||||
|
! Define occupied and virtual spaces
|
||||||
|
|
||||||
|
nO = 2*nEl
|
||||||
|
nV = nBas2 - nO
|
||||||
|
|
||||||
|
! Form energy denominator
|
||||||
|
|
||||||
|
allocate(eO(nO),eV(nV))
|
||||||
|
allocate(delta_OOVV(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
eO(:) = seHF(1:nO)
|
||||||
|
eV(:) = seHF(nO+1:nBas2)
|
||||||
|
|
||||||
|
call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
|
||||||
|
|
||||||
|
deallocate(seHF)
|
||||||
|
|
||||||
|
! Create integral batches
|
||||||
|
|
||||||
|
allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO),VVVV(nV,nV,nV,nV))
|
||||||
|
|
||||||
|
OOOO(:,:,:,:) = sERI( 1:nO , 1:nO , 1:nO , 1:nO )
|
||||||
|
OOVV(:,:,:,:) = sERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
OVVO(:,:,:,:) = sERI( 1:nO ,nO+1:nBas2,nO+1:nBas2, 1:nO )
|
||||||
|
VVVV(:,:,:,:) = sERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
|
||||||
|
deallocate(sERI)
|
||||||
|
|
||||||
|
! MP2 guess amplitudes
|
||||||
|
|
||||||
|
allocate(t2(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
EcMP4 = 0d0
|
||||||
|
|
||||||
|
! Initialization
|
||||||
|
|
||||||
|
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||||
|
allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
Conv = 1d0
|
||||||
|
nSCF = 0
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Main SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)'| direct ring CCD calculation |'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
|
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
|
||||||
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||||
|
|
||||||
|
! Increment
|
||||||
|
|
||||||
|
nSCF = nSCF + 1
|
||||||
|
|
||||||
|
! Compute residual
|
||||||
|
|
||||||
|
call form_ring_r(nO,nV,OVVO,OOVV,t2,r2)
|
||||||
|
|
||||||
|
r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + r2(:,:,:,:)
|
||||||
|
|
||||||
|
! Check convergence
|
||||||
|
|
||||||
|
Conv = maxval(abs(r2(:,:,:,:)))
|
||||||
|
|
||||||
|
! Update amplitudes
|
||||||
|
|
||||||
|
t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
! Compute correlation energy
|
||||||
|
|
||||||
|
EcCCD = 0.5d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
|
||||||
|
if(nSCF == 1) EcMP3 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2 + v/delta_OOVV,.true.))
|
||||||
|
|
||||||
|
! Dump results
|
||||||
|
|
||||||
|
ECCD = ERHF + EcCCD
|
||||||
|
|
||||||
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||||
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||||
|
|
||||||
|
enddo
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! End of SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Did it actually converge?
|
||||||
|
|
||||||
|
if(nSCF == maxSCF) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)' Convergence failed '
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)' direct ring CCD energy '
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,'(1X,A30,1X,F15.10)')' E(drCCD) = ',ECCD
|
||||||
|
write(*,'(1X,A30,1X,F15.10)')' Ec(drCCD) = ',EcCCD
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end subroutine drCCD
|
||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||||
|
|
||||||
! Ladder CCD module
|
! Ladder CCD module
|
||||||
|
|
||||||
@ -52,7 +52,7 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)'| ladder-CCD calculation |'
|
write(*,*)'| ladder CCD calculation |'
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
@ -123,7 +123,7 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)'| ladder-CCD calculation |'
|
write(*,*)'| ladder CCD calculation |'
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
||||||
@ -184,11 +184,11 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)' ladder-CCD energy '
|
write(*,*)' ladder CCD energy '
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A30,1X,F15.10)')' E(ladder-CCD) = ',ECCD
|
write(*,'(1X,A30,1X,F15.10)')' E(lCCD) = ',ECCD
|
||||||
write(*,'(1X,A30,1X,F15.10)')' Ec(ladder-CCSD) = ',EcCCD
|
write(*,'(1X,A30,1X,F15.10)')' Ec(lCCD) = ',EcCCD
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine ladder_CCD
|
end subroutine lCCD
|
||||||
195
src/QuAcK/pCCD.f90
Normal file
195
src/QuAcK/pCCD.f90
Normal file
@ -0,0 +1,195 @@
|
|||||||
|
subroutine pCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||||
|
|
||||||
|
! pair CCD module
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: maxSCF
|
||||||
|
integer,intent(in) :: max_diis
|
||||||
|
double precision,intent(in) :: thresh
|
||||||
|
|
||||||
|
integer,intent(in) :: nBas,nEl
|
||||||
|
double precision,intent(in) :: ENuc,ERHF
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: nBas2
|
||||||
|
integer :: nO
|
||||||
|
integer :: nV
|
||||||
|
integer :: nSCF
|
||||||
|
double precision :: Conv
|
||||||
|
double precision :: EcMP2,EcMP3,EcMP4
|
||||||
|
double precision :: ECCD,EcCCD
|
||||||
|
double precision,allocatable :: seHF(:)
|
||||||
|
double precision,allocatable :: sERI(:,:,:,:)
|
||||||
|
double precision,allocatable :: dbERI(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: eO(:)
|
||||||
|
double precision,allocatable :: eV(:)
|
||||||
|
double precision,allocatable :: delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: OOOO(:,:,:,:)
|
||||||
|
double precision,allocatable :: OOVV(:,:,:,:)
|
||||||
|
double precision,allocatable :: OVOV(:,:,:,:)
|
||||||
|
double precision,allocatable :: VVVV(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: X1(:,:,:,:)
|
||||||
|
double precision,allocatable :: X2(:,:)
|
||||||
|
double precision,allocatable :: X3(:,:)
|
||||||
|
double precision,allocatable :: X4(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: u(:,:,:,:)
|
||||||
|
double precision,allocatable :: v(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: r2(:,:,:,:)
|
||||||
|
double precision,allocatable :: t2(:,:,:,:)
|
||||||
|
|
||||||
|
! Hello world
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'**************************************'
|
||||||
|
write(*,*)'| CCD calculation |'
|
||||||
|
write(*,*)'**************************************'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Spatial to spin orbitals
|
||||||
|
|
||||||
|
nBas2 = 2*nBas
|
||||||
|
|
||||||
|
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
|
||||||
|
|
||||||
|
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
|
||||||
|
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
|
||||||
|
|
||||||
|
! Antysymmetrize ERIs
|
||||||
|
|
||||||
|
allocate(dbERI(nBas2,nBas2,nBas2,nBas2))
|
||||||
|
|
||||||
|
call antisymmetrize_ERI(2,nBas2,sERI,dbERI)
|
||||||
|
|
||||||
|
deallocate(sERI)
|
||||||
|
|
||||||
|
! Define occupied and virtual spaces
|
||||||
|
|
||||||
|
nO = 2*nEl
|
||||||
|
nV = nBas2 - nO
|
||||||
|
|
||||||
|
! Form energy denominator
|
||||||
|
|
||||||
|
allocate(eO(nO),eV(nV))
|
||||||
|
allocate(delta_OOVV(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
eO(:) = seHF(1:nO)
|
||||||
|
eV(:) = seHF(nO+1:nBas2)
|
||||||
|
|
||||||
|
call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
|
||||||
|
|
||||||
|
deallocate(seHF)
|
||||||
|
|
||||||
|
! Create integral batches
|
||||||
|
|
||||||
|
allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVOV(nO,nV,nO,nV),VVVV(nV,nV,nV,nV))
|
||||||
|
|
||||||
|
OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO )
|
||||||
|
OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2, 1:nO ,nO+1:nBas2)
|
||||||
|
VVVV(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
|
||||||
|
deallocate(dbERI)
|
||||||
|
|
||||||
|
! MP2 guess amplitudes
|
||||||
|
|
||||||
|
allocate(t2(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
EcMP4 = 0d0
|
||||||
|
|
||||||
|
! Initialization
|
||||||
|
|
||||||
|
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||||
|
allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
Conv = 1d0
|
||||||
|
nSCF = 0
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Main SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)'| pair CCD calculation |'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
|
'|','#','|','E(pCCD)','|','Ec(pCCD)','|','Conv','|'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
|
||||||
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||||
|
|
||||||
|
! Increment
|
||||||
|
|
||||||
|
nSCF = nSCF + 1
|
||||||
|
|
||||||
|
! Form linear array
|
||||||
|
|
||||||
|
call form_u(nO,nV,OOOO,VVVV,OVOV,t2,u)
|
||||||
|
|
||||||
|
! Form interemediate arrays
|
||||||
|
|
||||||
|
call form_X(nO,nV,OOVV,t2,X1,X2,X3,X4)
|
||||||
|
|
||||||
|
! Form quadratic array
|
||||||
|
|
||||||
|
call form_v(nO,nV,X1,X2,X3,X4,t2,v)
|
||||||
|
|
||||||
|
! Compute residual
|
||||||
|
|
||||||
|
r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:)
|
||||||
|
|
||||||
|
! Check convergence
|
||||||
|
|
||||||
|
Conv = maxval(abs(r2(:,:,:,:)))
|
||||||
|
|
||||||
|
! Update amplitudes
|
||||||
|
|
||||||
|
t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
! Compute correlation energy
|
||||||
|
|
||||||
|
EcCCD = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
|
||||||
|
if(nSCF == 1) EcMP3 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2 + v/delta_OOVV,.true.))
|
||||||
|
|
||||||
|
! Dump results
|
||||||
|
|
||||||
|
ECCD = ERHF + EcCCD
|
||||||
|
|
||||||
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||||
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||||
|
|
||||||
|
enddo
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! End of SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Did it actually converge?
|
||||||
|
|
||||||
|
if(nSCF == maxSCF) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)' Convergence failed '
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end subroutine pCCD
|
||||||
@ -104,10 +104,10 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||||
|
|
||||||
! Ring CCD module
|
! Ring CCD module
|
||||||
|
|
||||||
@ -52,7 +52,7 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)'| ring-CCD calculation |'
|
write(*,*)'| ring CCD calculation |'
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
@ -123,7 +123,7 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)'| ring-CCD calculation |'
|
write(*,*)'| ring CCD calculation |'
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
||||||
@ -184,11 +184,11 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)' ring-CCD energy '
|
write(*,*)' ring CCD energy '
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A30,1X,F15.10)')' E(ring-CCD) = ',ECCD
|
write(*,'(1X,A30,1X,F15.10)')' E(rCCD) = ',ECCD
|
||||||
write(*,'(1X,A30,1X,F15.10)')' Ec(ring-CCD) = ',EcCCD
|
write(*,'(1X,A30,1X,F15.10)')' Ec(rCCD) = ',EcCCD
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine ring_CCD
|
end subroutine rCCD
|
||||||
@ -1,7 +1,7 @@
|
|||||||
subroutine read_methods(doRHF,doUHF,doMOM, &
|
subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||||
doMP2,doMP3,doMP2F12, &
|
doMP2,doMP3,doMP2F12, &
|
||||||
doCCD,doCCSD,doCCSDT, &
|
doCCD,doCCSD,doCCSDT, &
|
||||||
do_ring_CCD,do_ladder_CCD, &
|
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
||||||
doCIS,doRPA,doRPAx, &
|
doCIS,doRPA,doRPAx, &
|
||||||
doppRPA,doADC, &
|
doppRPA,doADC, &
|
||||||
doG0F2,doevGF2,doG0F3,doevGF3, &
|
doG0F2,doevGF2,doG0F3,doevGF3, &
|
||||||
@ -18,7 +18,7 @@ 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) :: do_ring_CCD,do_ladder_CCD
|
logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
|
||||||
logical,intent(out) :: doCIS,doRPA,doRPAx,doppRPA,doADC
|
logical,intent(out) :: doCIS,doRPA,doRPAx,doppRPA,doADC
|
||||||
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
|
||||||
@ -27,7 +27,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5
|
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
||||||
|
|
||||||
! Open file with method specification
|
! Open file with method specification
|
||||||
|
|
||||||
@ -47,8 +47,10 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
doCCSD = .false.
|
doCCSD = .false.
|
||||||
doCCSDT = .false.
|
doCCSDT = .false.
|
||||||
|
|
||||||
do_ring_CCD = .false.
|
do_drCCD = .false.
|
||||||
do_ladder_CCD = .false.
|
do_rCCD = .false.
|
||||||
|
do_lCCD = .false.
|
||||||
|
do_pCCD = .false.
|
||||||
|
|
||||||
doCIS = .false.
|
doCIS = .false.
|
||||||
doRPA = .false.
|
doRPA = .false.
|
||||||
@ -90,12 +92,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
! Read CC methods
|
! Read CC methods
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
||||||
if(answer1 == 'T') doCCD = .true.
|
if(answer1 == 'T') doCCD = .true.
|
||||||
if(answer2 == 'T') doCCSD = .true.
|
if(answer2 == 'T') doCCSD = .true.
|
||||||
if(answer3 == 'T') doCCSDT = .true.
|
if(answer3 == 'T') doCCSDT = .true.
|
||||||
if(answer4 == 'T') do_ring_CCD = .true.
|
if(answer4 == 'T') do_drCCD = .true.
|
||||||
if(answer5 == 'T') do_ladder_CCD = .true.
|
if(answer5 == 'T') do_rCCD = .true.
|
||||||
|
if(answer6 == 'T') do_lCCD = .true.
|
||||||
|
if(answer7 == 'T') do_pCCD = .true.
|
||||||
|
|
||||||
! Read excited state methods
|
! Read excited state methods
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user