mirror of
https://github.com/pfloos/quack
synced 2024-11-08 07:03:59 +01:00
qsGTeh
This commit is contained in:
parent
b701886e5c
commit
2fc348ebe4
14
input/int
14
input/int
@ -1,14 +0,0 @@
|
|||||||
# Debuggin mode?
|
|
||||||
F
|
|
||||||
# Chemist notation for two-electron integral?
|
|
||||||
T
|
|
||||||
# Exposant of the Slater geminal
|
|
||||||
1.0
|
|
||||||
# One-electron integrals: Ov Kin Nuc
|
|
||||||
T T T
|
|
||||||
# Two-electron integrals: ERI F12 Yuk Erf
|
|
||||||
T F F F
|
|
||||||
# Three-electron integrals: Type1 Type2 Type3
|
|
||||||
F F F
|
|
||||||
# Four-electron integrals: Type1 Type2 Type3
|
|
||||||
F F F
|
|
||||||
@ -15,5 +15,5 @@
|
|||||||
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
|
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
|
||||||
T F F F F F
|
T F F F F F
|
||||||
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
|
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
|
||||||
F F F T T F
|
F F F F F T
|
||||||
# * unrestricted version available
|
# * unrestricted version available
|
||||||
|
|||||||
@ -11,7 +11,7 @@
|
|||||||
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
|
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
|
||||||
256 0.00001 T 5 T 0.0 F F F F
|
256 0.00001 T 5 T 0.0 F F F F
|
||||||
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
||||||
10 0.00001 T 5 T 0.1 T F
|
256 0.00001 T 5 T 0.0 T F
|
||||||
# ACFDT: AC Kx XBS
|
# ACFDT: AC Kx XBS
|
||||||
F T T
|
F T T
|
||||||
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
|
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
|
||||||
|
|||||||
94
src/GT/GTeh_self_energy.f90
Normal file
94
src/GT/GTeh_self_energy.f90
Normal file
@ -0,0 +1,94 @@
|
|||||||
|
subroutine GTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,SigC)
|
||||||
|
|
||||||
|
! Compute correlation part of the self-energy for GTeh
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
double precision,intent(in) :: eta
|
||||||
|
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) :: e(nBas)
|
||||||
|
double precision,intent(in) :: Om(nS)
|
||||||
|
double precision,intent(in) :: rhoL(nBas,nBas,nS)
|
||||||
|
double precision,intent(in) :: rhoR(nBas,nBas,nS)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: i,j,a,b
|
||||||
|
integer :: p,q,r
|
||||||
|
integer :: m
|
||||||
|
double precision :: eps
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
double precision,intent(out) :: EcGM
|
||||||
|
double precision,intent(out) :: SigC(nBas,nBas)
|
||||||
|
|
||||||
|
! Initialize
|
||||||
|
|
||||||
|
SigC(:,:) = 0d0
|
||||||
|
|
||||||
|
!----------------!
|
||||||
|
! GW self-energy !
|
||||||
|
!----------------!
|
||||||
|
|
||||||
|
! Occupied part of the correlation self-energy
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
|
||||||
|
!$OMP PRIVATE(m,i,q,p,eps) &
|
||||||
|
!$OMP DEFAULT(NONE)
|
||||||
|
!$OMP DO
|
||||||
|
do q=nC+1,nBas-nR
|
||||||
|
do p=nC+1,nBas-nR
|
||||||
|
do m=1,nS
|
||||||
|
do i=nC+1,nO
|
||||||
|
eps = e(p) - e(i) + Om(m)
|
||||||
|
SigC(p,q) = SigC(p,q) + rhoL(i,p,m)*rhoR(i,q,m)*eps/(eps**2 + eta**2)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! Virtual part of the correlation self-energy
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
|
||||||
|
!$OMP PRIVATE(m,a,q,p,eps) &
|
||||||
|
!$OMP DEFAULT(NONE)
|
||||||
|
!$OMP DO
|
||||||
|
do q=nC+1,nBas-nR
|
||||||
|
do p=nC+1,nBas-nR
|
||||||
|
do m=1,nS
|
||||||
|
do a=nO+1,nBas-nR
|
||||||
|
eps = e(p) - e(a) - Om(m)
|
||||||
|
SigC(p,q) = SigC(p,q) + rhoL(p,a,m)*rhoR(q,a,m)*eps/(eps**2 + eta**2)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! Galitskii-Migdal correlation energy
|
||||||
|
|
||||||
|
EcGM = 0d0
|
||||||
|
do m=1,nS
|
||||||
|
do a=nO+1,nBas-nR
|
||||||
|
do i=nC+1,nO
|
||||||
|
eps = e(a) - e(i) + Om(m)
|
||||||
|
EcGM = EcGM - rhoL(i,a,m)*rhoR(i,a,m)*eps/(eps**2 + eta**2)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
end subroutine
|
||||||
120
src/GT/print_qsGTeh.f90
Normal file
120
src/GT/print_qsGTeh.f90
Normal file
@ -0,0 +1,120 @@
|
|||||||
|
subroutine print_qsGTeh(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole)
|
||||||
|
|
||||||
|
! Print one-electron energies and other stuff for qsGTeh
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: nBas
|
||||||
|
integer,intent(in) :: nO
|
||||||
|
integer,intent(in) :: nSCF
|
||||||
|
double precision,intent(in) :: ENuc
|
||||||
|
double precision,intent(in) :: ET
|
||||||
|
double precision,intent(in) :: EV
|
||||||
|
double precision,intent(in) :: EJ
|
||||||
|
double precision,intent(in) :: Ex
|
||||||
|
double precision,intent(in) :: EcGM
|
||||||
|
double precision,intent(in) :: EcRPA(nspin)
|
||||||
|
double precision,intent(in) :: Conv
|
||||||
|
double precision,intent(in) :: thresh
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: eGT(nBas)
|
||||||
|
double precision,intent(in) :: c(nBas)
|
||||||
|
double precision,intent(in) :: SigC(nBas,nBas)
|
||||||
|
double precision,intent(in) :: Z(nBas)
|
||||||
|
double precision,intent(in) :: dipole(ncart)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: p,ixyz,HOMO,LUMO
|
||||||
|
double precision :: Gap
|
||||||
|
double precision,external :: trace_matrix
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
double precision,intent(out) :: EqsGT
|
||||||
|
|
||||||
|
! HOMO and LUMO
|
||||||
|
|
||||||
|
HOMO = nO
|
||||||
|
LUMO = HOMO + 1
|
||||||
|
Gap = eGT(LUMO)-eGT(HOMO)
|
||||||
|
|
||||||
|
! Compute energies
|
||||||
|
|
||||||
|
! Dump results
|
||||||
|
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
if(nSCF < 10) then
|
||||||
|
write(*,'(1X,A21,I1,A3,I1,A12)')' Self-consistent qsG',nSCF,'Teh',nSCF,' calculation'
|
||||||
|
else
|
||||||
|
write(*,'(1X,A21,I2,A3,I2,A12)')' Self-consistent qsG',nSCF,'Teh',nSCF,' calculation'
|
||||||
|
endif
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
||||||
|
'|','#','|','e_HF (eV)','|','Sig_T (eV)','|','Z','|','e_QP (eV)','|'
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
|
||||||
|
do p=1,nBas
|
||||||
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||||
|
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
|
||||||
|
enddo
|
||||||
|
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||||
|
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||||
|
write(*,*)'-------------------------------------------'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'qsGTeh HOMO energy:',eGT(HOMO)*HaToeV,' eV'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'qsGTeh LUMO energy:',eGT(LUMO)*HaToeV,' eV'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'qsGTeh HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
||||||
|
write(*,*)'-------------------------------------------'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') ' qsGTeh total energy:',ENuc + EqsGT,' au'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') ' qsGTeh exchange energy:',Ex,' au'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') ' GM@qsGTeh correlation energy:',EcGM,' au'
|
||||||
|
write(*,'(2X,A30,F15.6,A3)') 'ppRPA@qsGTeh correlation energy:',sum(EcRPA(:)),' au'
|
||||||
|
write(*,*)'-------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Dump results for final iteration
|
||||||
|
|
||||||
|
if(Conv < thresh) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A32)') ' Summary '
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',EcGM,' au'
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGT,' au'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
|
||||||
|
write(*,'(A32,1X,F16.10,A3)') ' qsGTeh energy: ',ENuc + EqsGT,' au'
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A35)') ' Dipole moment (Debye) '
|
||||||
|
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
|
||||||
|
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
|
||||||
|
write(*,'(A50)') '-----------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A32)') ' qsGTeh MO coefficients'
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
call matout(nBas,nBas,c)
|
||||||
|
write(*,*)
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A32)') ' qsGTeh MO energies'
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
call matout(nBas,1,eGT)
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end subroutine
|
||||||
341
src/GT/qsGTeh.f90
Normal file
341
src/GT/qsGTeh.f90
Normal file
@ -0,0 +1,341 @@
|
|||||||
|
subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA, &
|
||||||
|
dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
|
||||||
|
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||||
|
|
||||||
|
! Perform a quasiparticle self-consistent GTeh calculation
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: maxSCF
|
||||||
|
integer,intent(in) :: max_diis
|
||||||
|
double precision,intent(in) :: thresh
|
||||||
|
logical,intent(in) :: doACFDT
|
||||||
|
logical,intent(in) :: exchange_kernel
|
||||||
|
logical,intent(in) :: doXBS
|
||||||
|
logical,intent(in) :: BSE
|
||||||
|
logical,intent(in) :: BSE2
|
||||||
|
logical,intent(in) :: TDA_T
|
||||||
|
logical,intent(in) :: TDA
|
||||||
|
logical,intent(in) :: dBSE
|
||||||
|
logical,intent(in) :: dTDA
|
||||||
|
logical,intent(in) :: evDyn
|
||||||
|
logical,intent(in) :: singlet
|
||||||
|
logical,intent(in) :: triplet
|
||||||
|
double precision,intent(in) :: eta
|
||||||
|
logical,intent(in) :: regularize
|
||||||
|
|
||||||
|
integer,intent(in) :: nNuc
|
||||||
|
double precision,intent(in) :: ZNuc(nNuc)
|
||||||
|
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||||
|
double precision,intent(in) :: ENuc
|
||||||
|
|
||||||
|
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) :: ERHF
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: cHF(nBas,nBas)
|
||||||
|
double precision,intent(in) :: PHF(nBas,nBas)
|
||||||
|
double precision,intent(in) :: S(nBas,nBas)
|
||||||
|
double precision,intent(in) :: T(nBas,nBas)
|
||||||
|
double precision,intent(in) :: V(nBas,nBas)
|
||||||
|
double precision,intent(in) :: Hc(nBas,nBas)
|
||||||
|
double precision,intent(in) :: X(nBas,nBas)
|
||||||
|
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||||
|
double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
|
||||||
|
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||||||
|
double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: nSCF
|
||||||
|
integer :: nBasSq
|
||||||
|
integer :: ispin
|
||||||
|
integer :: n_diis
|
||||||
|
double precision :: ET
|
||||||
|
double precision :: EV
|
||||||
|
double precision :: EJ
|
||||||
|
double precision :: Ex
|
||||||
|
double precision :: EqsGT
|
||||||
|
double precision :: EcRPA
|
||||||
|
double precision :: EcBSE(nspin)
|
||||||
|
double precision :: EcAC(nspin)
|
||||||
|
double precision :: EcGM
|
||||||
|
double precision :: Conv
|
||||||
|
double precision :: rcond
|
||||||
|
double precision,external :: trace_matrix
|
||||||
|
double precision :: dipole(ncart)
|
||||||
|
|
||||||
|
logical :: print_T = .true.
|
||||||
|
double precision,allocatable :: error_diis(:,:)
|
||||||
|
double precision,allocatable :: F_diis(:,:)
|
||||||
|
double precision,allocatable :: OmRPA(:)
|
||||||
|
double precision,allocatable :: XpY_RPA(:,:)
|
||||||
|
double precision,allocatable :: XmY_RPA(:,:)
|
||||||
|
double precision,allocatable :: rhoL_RPA(:,:,:)
|
||||||
|
double precision,allocatable :: rhoR_RPA(:,:,:)
|
||||||
|
double precision,allocatable :: c(:,:)
|
||||||
|
double precision,allocatable :: cp(:,:)
|
||||||
|
double precision,allocatable :: eGT(:)
|
||||||
|
double precision,allocatable :: eOld(:)
|
||||||
|
double precision,allocatable :: P(:,:)
|
||||||
|
double precision,allocatable :: F(:,:)
|
||||||
|
double precision,allocatable :: Fp(:,:)
|
||||||
|
double precision,allocatable :: J(:,:)
|
||||||
|
double precision,allocatable :: K(:,:)
|
||||||
|
double precision,allocatable :: SigC(:,:)
|
||||||
|
double precision,allocatable :: SigCp(:,:)
|
||||||
|
double precision,allocatable :: SigCm(:,:)
|
||||||
|
double precision,allocatable :: Z(:)
|
||||||
|
double precision,allocatable :: error(:,:)
|
||||||
|
|
||||||
|
! Hello world
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'************************************************'
|
||||||
|
write(*,*)'| Self-consistent qsGTeh calculation |'
|
||||||
|
write(*,*)'************************************************'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Warning
|
||||||
|
|
||||||
|
write(*,*) '!! ERIs in MO basis will be overwritten in qsGTeh !!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Stuff
|
||||||
|
|
||||||
|
nBasSq = nBas*nBas
|
||||||
|
|
||||||
|
! TDA for T
|
||||||
|
|
||||||
|
if(TDA_T) then
|
||||||
|
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||||
|
write(*,*)
|
||||||
|
end if
|
||||||
|
|
||||||
|
! TDA
|
||||||
|
|
||||||
|
if(TDA) then
|
||||||
|
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||||
|
write(*,*)
|
||||||
|
end if
|
||||||
|
|
||||||
|
! Memory allocation
|
||||||
|
|
||||||
|
allocate(eGT(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||||
|
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||||||
|
OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS), &
|
||||||
|
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||||
|
|
||||||
|
! Initialization
|
||||||
|
|
||||||
|
nSCF = -1
|
||||||
|
n_diis = 0
|
||||||
|
ispin = 2
|
||||||
|
Conv = 1d0
|
||||||
|
P(:,:) = PHF(:,:)
|
||||||
|
eGT(:) = eHF(:)
|
||||||
|
eOld(:) = eHF(:)
|
||||||
|
c(:,:) = cHF(:,:)
|
||||||
|
F_diis(:,:) = 0d0
|
||||||
|
error_diis(:,:) = 0d0
|
||||||
|
rcond = 0d0
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Main loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
do while(Conv > thresh .and. nSCF <= maxSCF)
|
||||||
|
|
||||||
|
! Increment
|
||||||
|
|
||||||
|
nSCF = nSCF + 1
|
||||||
|
|
||||||
|
! Buid Coulomb matrix
|
||||||
|
|
||||||
|
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
|
||||||
|
|
||||||
|
! Compute exchange part of the self-energy
|
||||||
|
|
||||||
|
call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
|
||||||
|
|
||||||
|
! AO to MO transformation of two-electron integrals
|
||||||
|
|
||||||
|
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
|
||||||
|
|
||||||
|
! Compute linear response
|
||||||
|
|
||||||
|
call linear_response(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO, &
|
||||||
|
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||||
|
if(print_T) call print_excitation('RPA@qsGTeh ',ispin,nS,OmRPA)
|
||||||
|
|
||||||
|
! Compute correlation part of the self-energy
|
||||||
|
|
||||||
|
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA)
|
||||||
|
|
||||||
|
if(regularize) then
|
||||||
|
|
||||||
|
! call regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
|
||||||
|
! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,Z)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
call GTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
|
||||||
|
call GTeh_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,Z)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||||
|
|
||||||
|
SigCp = 0.5d0*(SigC + transpose(SigC))
|
||||||
|
SigCm = 0.5d0*(SigC - transpose(SigC))
|
||||||
|
|
||||||
|
call MOtoAO_transform(nBas,S,c,SigCp)
|
||||||
|
|
||||||
|
! Solve the quasi-particle equation
|
||||||
|
|
||||||
|
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
|
||||||
|
|
||||||
|
! Compute commutator and convergence criteria
|
||||||
|
|
||||||
|
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||||
|
|
||||||
|
! DIIS extrapolation
|
||||||
|
|
||||||
|
if(max_diis > 1) then
|
||||||
|
|
||||||
|
n_diis = min(n_diis+1,max_diis)
|
||||||
|
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
! Diagonalize Hamiltonian in AO basis
|
||||||
|
|
||||||
|
Fp = matmul(transpose(X),matmul(F,X))
|
||||||
|
cp(:,:) = Fp(:,:)
|
||||||
|
call diagonalize_matrix(nBas,cp,eGT)
|
||||||
|
c = matmul(X,cp)
|
||||||
|
SigCp = matmul(transpose(c),matmul(SigCp,c))
|
||||||
|
|
||||||
|
! Compute new density matrix in the AO basis
|
||||||
|
|
||||||
|
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||||
|
|
||||||
|
! Save quasiparticles energy for next cycle
|
||||||
|
|
||||||
|
Conv = maxval(abs(error))
|
||||||
|
eOld(:) = eGT(:)
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Compute total energy
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Kinetic energy
|
||||||
|
|
||||||
|
ET = trace_matrix(nBas,matmul(P,T))
|
||||||
|
|
||||||
|
! Potential energy
|
||||||
|
|
||||||
|
EV = trace_matrix(nBas,matmul(P,V))
|
||||||
|
|
||||||
|
! Coulomb energy
|
||||||
|
|
||||||
|
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||||||
|
|
||||||
|
! Exchange energy
|
||||||
|
|
||||||
|
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||||
|
|
||||||
|
! Total energy
|
||||||
|
|
||||||
|
EqsGT = ET + EV + EJ + Ex
|
||||||
|
|
||||||
|
! Print results
|
||||||
|
|
||||||
|
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||||
|
call print_qsGTeh(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! End main loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Did it actually converge?
|
||||||
|
|
||||||
|
if(nSCF == maxSCF+1) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)' Convergence failed '
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Deallocate memory
|
||||||
|
|
||||||
|
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,OmRPA,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA,error,error_diis,F_diis)
|
||||||
|
|
||||||
|
! Perform BSE calculation
|
||||||
|
|
||||||
|
! if(BSE) then
|
||||||
|
|
||||||
|
! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
|
||||||
|
! eGW,eGW,EcBSE)
|
||||||
|
|
||||||
|
! if(exchange_kernel) then
|
||||||
|
|
||||||
|
! EcBSE(1) = 0.5d0*EcBSE(1)
|
||||||
|
! EcBSE(2) = 1.5d0*EcBSE(2)
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
! write(*,*)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! Compute the BSE correlation energy via the adiabatic connection
|
||||||
|
|
||||||
|
! if(doACFDT) then
|
||||||
|
|
||||||
|
! write(*,*) '------------------------------------------------------'
|
||||||
|
! write(*,*) 'Adiabatic connection version of BSE correlation energy'
|
||||||
|
! write(*,*) '------------------------------------------------------'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! if(doXBS) then
|
||||||
|
|
||||||
|
! write(*,*) '*** scaled screening version (XBS) ***'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
|
||||||
|
|
||||||
|
! write(*,*)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcAC(1)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcAC(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcAC(1) + EcAC(2)
|
||||||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcAC(1) + EcAC(2)
|
||||||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
! write(*,*)
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
! end if
|
||||||
|
|
||||||
|
end subroutine
|
||||||
@ -40,19 +40,6 @@ program QuAcK
|
|||||||
logical :: exchange_kernel
|
logical :: exchange_kernel
|
||||||
logical :: doXBS
|
logical :: doXBS
|
||||||
|
|
||||||
! integer :: nShell
|
|
||||||
! integer,allocatable :: TotAngMomShell(:)
|
|
||||||
! integer,allocatable :: KShell(:)
|
|
||||||
! double precision,allocatable :: CenterShell(:,:)
|
|
||||||
! double precision,allocatable :: DShell(:,:)
|
|
||||||
! double precision,allocatable :: ExpShell(:,:)
|
|
||||||
! integer,allocatable :: max_ang_mom(:)
|
|
||||||
! double precision,allocatable :: min_exponent(:,:)
|
|
||||||
! double precision,allocatable :: max_exponent(:)
|
|
||||||
|
|
||||||
integer :: TrialType
|
|
||||||
double precision,allocatable :: cTrial(:),gradient(:),hessian(:,:)
|
|
||||||
|
|
||||||
double precision,allocatable :: S(:,:)
|
double precision,allocatable :: S(:,:)
|
||||||
double precision,allocatable :: T(:,:)
|
double precision,allocatable :: T(:,:)
|
||||||
double precision,allocatable :: V(:,:)
|
double precision,allocatable :: V(:,:)
|
||||||
@ -80,28 +67,14 @@ program QuAcK
|
|||||||
double precision :: start_HF ,end_HF ,t_HF
|
double precision :: start_HF ,end_HF ,t_HF
|
||||||
double precision :: start_stab ,end_stab ,t_stab
|
double precision :: start_stab ,end_stab ,t_stab
|
||||||
double precision :: start_KS ,end_KS ,t_KS
|
double precision :: start_KS ,end_KS ,t_KS
|
||||||
double precision :: start_MOM ,end_MOM ,t_MOM
|
|
||||||
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
||||||
double precision :: start_CCD ,end_CCD ,t_CCD
|
double precision :: start_CC ,end_CC ,t_CC
|
||||||
double precision :: start_DCD ,end_DCD ,t_DCD
|
double precision :: start_CI ,end_CI ,t_CI
|
||||||
double precision :: start_CCSD ,end_CCSD ,t_CCSD
|
|
||||||
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_FCI ,end_FCI ,t_FCI
|
|
||||||
double precision :: start_RPA ,end_RPA ,t_RPA
|
double precision :: start_RPA ,end_RPA ,t_RPA
|
||||||
double precision :: start_ADC ,end_ADC ,t_ADC
|
double precision :: start_GF ,end_GF ,t_GF
|
||||||
double precision :: start_GF2 ,end_GF2 ,t_GF2
|
double precision :: start_GW ,end_GW ,t_GW
|
||||||
double precision :: start_GF3 ,end_GF3 ,t_GF3
|
double precision :: start_GT ,end_GT ,t_GT
|
||||||
double precision :: start_G0W0 ,end_G0W0 ,t_G0W0
|
double precision :: start_MP ,end_MP ,t_MP
|
||||||
double precision :: start_evGW ,end_evGW ,t_evGW
|
|
||||||
double precision :: start_qsGW ,end_qsGW ,t_qsGW
|
|
||||||
double precision :: start_ufGW ,end_ufGW ,t_ufGW
|
|
||||||
double precision :: start_G0T0 ,end_G0T0 ,t_G0T0
|
|
||||||
double precision :: start_evGT ,end_evGT ,t_evGT
|
|
||||||
double precision :: start_qsGT ,end_qsGT ,t_qsGT
|
|
||||||
double precision :: start_MP2 ,end_MP2 ,t_MP2
|
|
||||||
double precision :: start_MP3 ,end_MP3 ,t_MP3
|
|
||||||
|
|
||||||
integer :: maxSCF_HF,n_diis_HF
|
integer :: maxSCF_HF,n_diis_HF
|
||||||
double precision :: thresh_HF,level_shift
|
double precision :: thresh_HF,level_shift
|
||||||
@ -136,10 +109,6 @@ program QuAcK
|
|||||||
|
|
||||||
logical :: BSE,dBSE,dTDA,evDyn,ppBSE,BSE2
|
logical :: BSE,dBSE,dTDA,evDyn,ppBSE,BSE2
|
||||||
|
|
||||||
integer :: nMC,nEq,nWalk,nPrint,iSeed
|
|
||||||
double precision :: dt
|
|
||||||
logical :: doDrift
|
|
||||||
|
|
||||||
! Hello World
|
! Hello World
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
@ -328,7 +297,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doMOM) then
|
if(doMOM) then
|
||||||
|
|
||||||
call cpu_time(start_MOM)
|
call cpu_time(start_HF)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -341,10 +310,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_MOM)
|
call cpu_time(end_HF)
|
||||||
|
|
||||||
t_MOM = end_MOM - start_MOM
|
t_HF = end_HF - start_HF
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MOM = ',t_MOM,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MOM = ',t_HF,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -475,7 +444,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doMP2) then
|
if(doMP2) then
|
||||||
|
|
||||||
call cpu_time(start_MP2)
|
call cpu_time(start_MP)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -487,10 +456,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_MP2)
|
call cpu_time(end_MP)
|
||||||
|
|
||||||
t_MP2 = end_MP2 - start_MP2
|
t_MP = end_MP - start_MP
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP2,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -501,7 +470,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doMP3) then
|
if(doMP3) then
|
||||||
|
|
||||||
call cpu_time(start_MP3)
|
call cpu_time(start_MP)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -514,10 +483,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_MP3)
|
call cpu_time(end_MP)
|
||||||
|
|
||||||
t_MP3 = end_MP3 - start_MP3
|
t_MP = end_MP - start_MP
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP3 = ',t_MP3,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP3 = ',t_MP,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -528,12 +497,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(doCCD) then
|
if(doCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CC)
|
||||||
call CCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
call CCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_CCD)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_CCD = end_CCD - start_CCD
|
t_CC = end_CC - start_CC
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CCD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CC,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -544,13 +513,13 @@ program QuAcK
|
|||||||
|
|
||||||
if(doDCD) then
|
if(doDCD) then
|
||||||
|
|
||||||
call cpu_time(start_DCD)
|
call cpu_time(start_CC)
|
||||||
call DCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
|
call DCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
|
||||||
ERI_MO,ENuc,ERHF,eHF)
|
ERI_MO,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_DCD)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_DCD = end_DCD - start_DCD
|
t_CC = end_CC - start_CC
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for DCD = ',t_DCD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for DCD = ',t_CC,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -563,12 +532,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(doCCSD) then
|
if(doCCSD) then
|
||||||
|
|
||||||
call cpu_time(start_CCSD)
|
call cpu_time(start_CC)
|
||||||
call CCSD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
call CCSD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_CCSD)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_CCSD = end_CCSD - start_CCSD
|
t_CC = end_CC - start_CC
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CCSD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CC,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -579,12 +548,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(do_drCCD) then
|
if(do_drCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CC)
|
||||||
call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_CCD)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_CCD = end_CCD - start_CCD
|
t_CC = end_CC - start_CC
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CCD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CC,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -595,12 +564,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(do_rCCD) then
|
if(do_rCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CC)
|
||||||
call rCCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF,eHF)
|
call rCCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF,eHF)
|
||||||
call cpu_time(end_CCD)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_CCD = end_CCD - start_CCD
|
t_CC = end_CC - start_CC
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for rCCD = ',t_CCD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for rCCD = ',t_CC,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -611,13 +580,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(do_crCCD) then
|
if(do_crCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CC)
|
||||||
call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||||
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
call cpu_time(end_CCD)
|
t_CC = end_CC - start_CC
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CC,' seconds'
|
||||||
t_CCD = end_CCD - start_CCD
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CCD,' seconds'
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -628,13 +596,13 @@ program QuAcK
|
|||||||
|
|
||||||
if(do_lCCD) then
|
if(do_lCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CC)
|
||||||
call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
|
call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
|
||||||
ERI_MO,ENuc,ERHF,eHF)
|
ERI_MO,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_CCD)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_CCD = end_CCD - start_CCD
|
t_CC = end_CC - start_CC
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CCD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CC,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -645,12 +613,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(dopCCD) then
|
if(dopCCD) then
|
||||||
|
|
||||||
call cpu_time(start_CCD)
|
call cpu_time(start_CC)
|
||||||
call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_CCD)
|
call cpu_time(end_CC)
|
||||||
|
|
||||||
t_CCD = end_CCD - start_CCD
|
t_CC = end_CC - start_CC
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CCD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CC,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -661,7 +629,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doCIS) then
|
if(doCIS) then
|
||||||
|
|
||||||
call cpu_time(start_CIS)
|
call cpu_time(start_CI)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -674,10 +642,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_CIS)
|
call cpu_time(end_CI)
|
||||||
|
|
||||||
t_CIS = end_CIS - start_CIS
|
t_CI = end_CI - start_CI
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CIS = ',t_CIS,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CIS = ',t_CI,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -688,12 +656,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(doCID) then
|
if(doCID) then
|
||||||
|
|
||||||
call cpu_time(start_CID)
|
call cpu_time(start_CI)
|
||||||
call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF)
|
call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF)
|
||||||
call cpu_time(end_CID)
|
call cpu_time(end_CI)
|
||||||
|
|
||||||
t_CID = end_CID - start_CID
|
t_CI = end_CI - start_CI
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CID = ',t_CID,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CID = ',t_CI,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -704,12 +672,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(doCISD) then
|
if(doCISD) then
|
||||||
|
|
||||||
call cpu_time(start_CISD)
|
call cpu_time(start_CI)
|
||||||
call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF)
|
call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF)
|
||||||
call cpu_time(end_CISD)
|
call cpu_time(end_CI)
|
||||||
|
|
||||||
t_CISD = end_CISD - start_CISD
|
t_CI = end_CI - start_CI
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CISD = ',t_CISD,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CISD = ',t_CI,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -829,7 +797,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doG0F2) then
|
if(doG0F2) then
|
||||||
|
|
||||||
call cpu_time(start_GF2)
|
call cpu_time(start_GF)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -844,10 +812,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_GF2)
|
call cpu_time(end_GF)
|
||||||
|
|
||||||
t_GF2 = end_GF2 - start_GF2
|
t_GF = end_GF - start_GF
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF2,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -858,7 +826,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doevGF2) then
|
if(doevGF2) then
|
||||||
|
|
||||||
call cpu_time(start_GF2)
|
call cpu_time(start_GF)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -874,10 +842,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_GF2)
|
call cpu_time(end_GF)
|
||||||
|
|
||||||
t_GF2 = end_GF2 - start_GF2
|
t_GF = end_GF - start_GF
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF2,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -888,7 +856,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doqsGF2) then
|
if(doqsGF2) then
|
||||||
|
|
||||||
call cpu_time(start_GF2)
|
call cpu_time(start_GF)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -903,10 +871,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_GF2)
|
call cpu_time(end_GF)
|
||||||
|
|
||||||
t_GF2 = end_GF2 - start_GF2
|
t_GF = end_GF - start_GF
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF2,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -917,7 +885,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doG0F3) then
|
if(doG0F3) then
|
||||||
|
|
||||||
call cpu_time(start_GF3)
|
call cpu_time(start_GF)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -929,10 +897,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_GF3)
|
call cpu_time(end_GF)
|
||||||
|
|
||||||
t_GF3 = end_GF3 - start_GF3
|
t_GF = end_GF - start_GF
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF3,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -943,7 +911,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doevGF3) then
|
if(doevGF3) then
|
||||||
|
|
||||||
call cpu_time(start_GF3)
|
call cpu_time(start_GF)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -955,10 +923,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_GF3)
|
call cpu_time(end_GF)
|
||||||
|
|
||||||
t_GF3 = end_GF3 - start_GF3
|
t_GF = end_GF - start_GF
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF3,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -971,7 +939,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doG0W0) then
|
if(doG0W0) then
|
||||||
|
|
||||||
call cpu_time(start_G0W0)
|
call cpu_time(start_GW)
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||||
@ -987,16 +955,14 @@ program QuAcK
|
|||||||
else
|
else
|
||||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
|
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
|
||||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||||
! call ehTM(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
|
|
||||||
! linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_G0W0)
|
call cpu_time(end_GW)
|
||||||
|
|
||||||
t_G0W0 = end_G0W0 - start_G0W0
|
t_GW = end_GW - start_GW
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_G0W0,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1007,7 +973,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doevGW) then
|
if(doevGW) then
|
||||||
|
|
||||||
call cpu_time(start_evGW)
|
call cpu_time(start_GW)
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||||
@ -1021,10 +987,10 @@ program QuAcK
|
|||||||
BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGW,eta_GW,regGW, &
|
BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGW,eta_GW,regGW, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||||
end if
|
end if
|
||||||
call cpu_time(end_evGW)
|
call cpu_time(end_GW)
|
||||||
|
|
||||||
t_evGW = end_evGW - start_evGW
|
t_GW = end_GW - start_GW
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_evGW,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1035,7 +1001,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doqsGW) then
|
if(doqsGW) then
|
||||||
|
|
||||||
call wall_time(start_qsGW)
|
call wall_time(start_GW)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -1052,10 +1018,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call wall_time(end_qsGW)
|
call wall_time(end_GW)
|
||||||
|
|
||||||
t_qsGW = end_qsGW - start_qsGW
|
t_GW = end_GW - start_GW
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_qsGW,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1066,7 +1032,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doSRGqsGW) then
|
if(doSRGqsGW) then
|
||||||
|
|
||||||
call wall_time(start_qsGW)
|
call wall_time(start_GW)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -1080,10 +1046,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call wall_time(end_qsGW)
|
call wall_time(end_GW)
|
||||||
|
|
||||||
t_qsGW = end_qsGW - start_qsGW
|
t_GW = end_GW - start_GW
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_qsGW,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1094,12 +1060,12 @@ program QuAcK
|
|||||||
|
|
||||||
if(doufG0W0) then
|
if(doufG0W0) then
|
||||||
|
|
||||||
call cpu_time(start_ufGW)
|
call cpu_time(start_GW)
|
||||||
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,TDA_W)
|
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,TDA_W)
|
||||||
call cpu_time(end_ufGW)
|
call cpu_time(end_GW)
|
||||||
|
|
||||||
t_ufGW = end_ufGW - start_ufGW
|
t_GW = end_GW - start_GW
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_ufGW,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||||
@ -1112,13 +1078,13 @@ program QuAcK
|
|||||||
|
|
||||||
if(doufGW) then
|
if(doufGW) then
|
||||||
|
|
||||||
call cpu_time(start_ufGW)
|
call cpu_time(start_GW)
|
||||||
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
||||||
! call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
! call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||||
call cpu_time(end_ufGW)
|
call cpu_time(end_GW)
|
||||||
|
|
||||||
t_ufGW = end_ufGW - start_ufGW
|
t_GW = end_GW - start_GW
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_ufGW,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||||
@ -1133,7 +1099,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doG0T0pp) then
|
if(doG0T0pp) then
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_GT)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -1152,10 +1118,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_G0T0)
|
call cpu_time(end_GT)
|
||||||
|
|
||||||
t_G0T0 = end_G0T0 - start_G0T0
|
t_GT = end_GT - start_GT
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_G0T0,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1166,7 +1132,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doevGTpp) then
|
if(doevGTpp) then
|
||||||
|
|
||||||
call cpu_time(start_evGT)
|
call cpu_time(start_GT)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -1185,10 +1151,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_evGT)
|
call cpu_time(end_GT)
|
||||||
|
|
||||||
t_evGT = end_evGT - start_evGT
|
t_GT = end_GT - start_GT
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_evGT,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1199,7 +1165,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doqsGTpp) then
|
if(doqsGTpp) then
|
||||||
|
|
||||||
call cpu_time(start_qsGT)
|
call cpu_time(start_GT)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -1216,10 +1182,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_qsGT)
|
call cpu_time(end_GT)
|
||||||
|
|
||||||
t_qsGT = end_qsGT - start_qsGT
|
t_GT = end_GT - start_GT
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_qsGT,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1232,7 +1198,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doG0T0eh) then
|
if(doG0T0eh) then
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_GT)
|
||||||
|
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
@ -1245,10 +1211,10 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call cpu_time(end_G0T0)
|
call cpu_time(end_GT)
|
||||||
|
|
||||||
t_G0T0 = end_G0T0 - start_G0T0
|
t_GT = end_GT - start_GT
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_G0T0,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1259,7 +1225,7 @@ program QuAcK
|
|||||||
|
|
||||||
if(doevGTeh) then
|
if(doevGTeh) then
|
||||||
|
|
||||||
call cpu_time(start_evGT)
|
call cpu_time(start_GT)
|
||||||
if(unrestricted) then
|
if(unrestricted) then
|
||||||
|
|
||||||
else
|
else
|
||||||
@ -1268,10 +1234,36 @@ program QuAcK
|
|||||||
BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||||
end if
|
end if
|
||||||
call cpu_time(end_evGT)
|
call cpu_time(end_GT)
|
||||||
|
|
||||||
t_evGT = end_evGT - start_evGT
|
t_GT = end_GT - start_GT
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_evGT,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Perform qsGTeh calculation
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doqsGTeh) then
|
||||||
|
|
||||||
|
call wall_time(start_GT)
|
||||||
|
|
||||||
|
if(unrestricted) then
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||||
|
BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
call wall_time(end_GT)
|
||||||
|
|
||||||
|
t_GT = end_GT - start_GT
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GT,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
@ -1282,13 +1274,13 @@ program QuAcK
|
|||||||
|
|
||||||
if(doFCI) then
|
if(doFCI) then
|
||||||
|
|
||||||
call cpu_time(start_FCI)
|
call cpu_time(start_CI)
|
||||||
write(*,*) ' FCI is not yet implemented! Sorry.'
|
write(*,*) ' FCI is not yet implemented! Sorry.'
|
||||||
! call FCI(nBas,nC,nO,nV,nR,ERI_MO,eHF)
|
! call FCI(nBas,nC,nO,nV,nR,ERI_MO,eHF)
|
||||||
call cpu_time(end_FCI)
|
call cpu_time(end_CI)
|
||||||
|
|
||||||
t_FCI = end_FCI - start_FCI
|
t_CI = end_CI - start_CI
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for FCI = ',t_FCI,' seconds'
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for FCI = ',t_CI,' seconds'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user