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quack
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mix guess for UHF

This commit is contained in:
Pierre-Francois Loos 2020-10-27 17:23:48 +01:00
parent 89cb52a306
commit fc4a062326
7 changed files with 81 additions and 25 deletions
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2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM
T T F F
F T F F
# MP2* MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)

4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type
128 0.0000001 T 10 1 1
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
128 0.0000001 T 10 1 1 T
# MP:
# CC: maxSCF thresh DIIS n_diis

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0.0 0.0 0.0
H 0.0 0.0 1.4
H 0.0 0.0 3.0

7
src/HF/UHF.f90
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@ -1,4 +1,4 @@
subroutine UHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P)
subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P)
! Perform unrestricted Hartree-Fock calculation
@ -10,6 +10,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
logical,intent(in) :: mix
double precision,intent(in) :: thresh
integer,intent(in) :: nBas
@ -138,6 +139,10 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
end do
! Mix guess for UHF solution in singlet states
if(mix .and. nSCF == 1) call mix_guess(nBas,nO,c)
! Compute density matrix
do ispin=1,nspin

48
src/HF/mix_guess.f90 Normal file
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@ -0,0 +1,48 @@
subroutine mix_guess(nBas,nO,c)
! Guess mixing for UHF calculations on singlet states
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin)
! Local variables
double precision,parameter :: th = 0.1d0
double precision,allocatable :: HOMO(:), LUMO(:)
double precision,allocatable :: HOMOa(:),LUMOa(:)
double precision,allocatable :: HOMOb(:),LUMOb(:)
! Output variables
double precision,intent(inout):: c(nBas,nBas,nspin)
! Memory allocation
allocate(HOMO(nBas), LUMO(nBas), &
HOMOa(nBas),LUMOa(nBas), &
HOMOb(nBas),LUMOb(nBas))
! Perform HOMO and LUMO rotation for guess mixing
HOMO(:) = c(:,nO(1),1)
LUMO(:) = c(:,nO(1)+1,1)
HOMOa(:) = cos(th)*HOMO(:) + sin(th)*LUMO(:)
HOMOb(:) = cos(th)*HOMO(:) - sin(th)*LUMO(:)
LUMOa(:) = -sin(th)*HOMO(:) + cos(th)*LUMO(:)
LUMOb(:) = sin(th)*HOMO(:) + cos(th)*LUMO(:)
c(:,nO(1),1) = HOMOa(:)
c(:,nO(1)+1,1) = LUMOa(:)
c(:,nO(2),2) = HOMOb(:)
c(:,nO(2)+1,2) = LUMOb(:)
end subroutine mix_guess

20
src/QuAcK/QuAcK.f90
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@ -106,7 +106,7 @@ program QuAcK
integer :: maxSCF_HF,n_diis_HF
double precision :: thresh_HF
logical :: DIIS_HF,guess_type,ortho_type
logical :: DIIS_HF,guess_type,ortho_type,mix
integer :: maxSCF_CC,n_diis_CC
double precision :: thresh_CC
@ -167,14 +167,14 @@ program QuAcK
! Read options for methods
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Weird stuff
@ -298,7 +298,7 @@ program QuAcK
unrestricted = .true.
call cpu_time(start_HF)
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF)
call cpu_time(end_HF)

23
src/QuAcK/read_options.f90
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@ -1,11 +1,11 @@
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Read desired methods
@ -20,6 +20,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: n_diis_HF
integer,intent(out) :: guess_type
integer,intent(out) :: ortho_type
logical,intent(out) :: mix
integer,intent(out) :: maxSCF_CC
double precision,intent(out) :: thresh_CC
@ -85,11 +86,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
n_diis_HF = 5
guess_type = 1
ortho_type = 1
mix = .false.
read(1,*)
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2
if(answer1 == 'T') DIIS_HF = .true.
if(answer1 == 'T') DIIS_HF = .true.
if(answer2 == 'T') mix = .true.
if(.not.DIIS_HF) n_diis_HF = 1