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RHF earch seems to work

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This commit is contained in:
Pierre-Francois Loos 2023-11-04 12:02:38 +01:00
parent 3b958f5610
commit 67abf13740
3 changed files with 18 additions and 33 deletions
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2
input/methods
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@ -13,6 +13,6 @@
# G0F2 evGF2 qsGF2 G0F3 evGF3
F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
T F F F F F
F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F

4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS guess mix_guess level_shift stab search
1000 0.00001 5 1 0.0 0.0 T T
# HF: maxSCF thresh DIIS guess mix shift stab search
1000 0.0000001 5 1 0.0 0.0 F T
# MP: reg
F
# CC: maxSCF thresh DIIS

45
src/HF/RHF_search.f90
View File

@ -41,7 +41,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
integer :: nS
integer,parameter :: maxS = 20
integer :: ia,i,a
integer :: ia,i,a,mu
integer :: ispin
double precision,allocatable :: Aph(:,:)
@ -51,8 +51,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
double precision,allocatable :: R(:,:)
integer :: eig
double precision :: eigval
double precision,allocatable :: eigvec(:)
double precision :: kick,step
! Output variables
@ -74,8 +73,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
!-------------------!
nS = (nO - nC)*(nV - nR)
allocate(ERI_MO(nBas,nBas,nBas,nBas),eigvec(nS))
allocate(Aph(nS,nS),Bph(nS,nS),AB(nS,nS),Om(nS),R(nBas,nBas))
allocate(ERI_MO(nBas,nBas,nBas,nBas),Aph(nS,nS),Bph(nS,nS),AB(nS,nS),Om(nS),R(nBas,nBas))
!------------------!
! Search algorithm !
@ -147,33 +145,20 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
write(*,*)
write(*,'(1X,A40,1X)') 'Which one would you like to follow?'
read(*,*) eig
eigval = Om(eig)
eigvec(:) = AB(:,eig)
print*,eigval
call matout(nS,1,eigvec)
step = 1d0
R(:,:) = 0d0
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
R(i,a) = +eigvec(ia)
R(a,i) = -eigvec(ia)
end do
end do
print*,'rotation matrix'
call matout(nBas,nBas,R)
print*,'old coefficients'
call matout(nBas,nBas,c)
c = c - 0.1d0*matmul(c,R)
print*,'new coefficients'
call matout(nBas,nBas,c)
do mu=1,nBas
ia = 0
do i=nC+1,nO
kick = 0d0
do a=nO+1,nBas-nR
ia = ia + 1
kick = kick + AB(ia,eig)*c(mu,a)
end do
c(mu,i) = c(mu,i) + step*kick
end do
end do
else