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MRCC(Var) converges

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Manu 2015-07-03 11:49:07 +02:00
parent 39db434f63
commit 517c1a14ac
2 changed files with 12 additions and 68 deletions
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13
plugins/MRCC/davidson.irp.f
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@ -389,16 +389,17 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
Vt = 0.d0
!$OMP DO SCHEDULE(guided)
do i=1,n
idx(0) = i
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
j = idx(jj)
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
! idx(0) = i
! call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
! do jj=1,idx(0)
! j = idx(jj)
! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
do j = 1, i-1
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
hij = hij + delta_ij(j,i,istate)
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
endif
! endif
enddo
enddo
!$OMP END DO

67
plugins/MRCC/mrcc_utils.irp.f
View File

@ -2,76 +2,26 @@
&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ]
implicit none
BEGIN_DOC
! cm/<Psi_0|H|D_m>
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
END_DOC
integer :: i,k
double precision :: ihpsi(N_states), hii
!integer :: icount
!integer :: icount_manu
!integer :: icount_gregoire
!icount = 0
!icount_manu = 0
!icount_gregoire = 0
k = 1
print*,'psi_cas_energy_diagonalized = ', psi_cas_energy_diagonalized(k) + nuclear_repulsion
do i=1,N_det_non_cas
! Questions : psi_cas_coef normalized or not ?
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
size(psi_cas_coef,1), n_states, ihpsi)
call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
do k=1,N_states
lambda_pert(k,i) = 0.d0
lambda_mrcc(k,i) = 0.d0
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
lambda_mrcc(k,i) = lambda_pert(k,i)
cycle
if (dabs(psi_non_cas_coef(i,k)).le.1.d-6) then
cycle
else
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
lambda_mrcc(k,i) = lambda_pert(k,i)
cycle
! icount = icount+1
if (dabs(ihpsi(k)).le.1.d-6) then
lambda_pert(k,i) = 0.d0
lambda_mrcc(k,i) = 0.d0
! icount_manu = icount_manu+1
cycle
else
if ((lambda_mrcc(k,i)*lambda_pert(k,i))<0.d0)then
lambda_mrcc(k,i) = lambda_pert(k,i)
else if ((lambda_mrcc(k,i)/lambda_pert(k,i))>1.2d0) then
lambda_mrcc(k,i) = lambda_pert(k,i)
! icount_gregoire = icount_gregoire + 1
else
if ((lambda_mrcc(k,i)/lambda_pert(k,i))<0.1d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>=0d0) then
lambda_mrcc(k,i) = lambda_mrcc(k,i)*((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1d0)/2.d0) &
+ lambda_pert(k,i)*(1.d0-((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1.d0)/2.d0))
elseif ((lambda_mrcc(k,i)/lambda_pert(k,i))<=1.2d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>1.0d0) then
lambda_mrcc(k,i) = lambda_mrcc(k,i)*(1.d0-(cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/0.2d0+3.141592653589793d0)+1.d0)/2d0) &
+ lambda_pert(k,i)*((cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/0.2d0+3.141592653589793d0)+1.d0)/2.d0)
! icount_gregoire = icount_gregoire + 1
endif
endif
endif
if (dabs(ihpsi(k)).le.1.d-3) then
lambda_mrcc(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
icount_manu = icount_manu+1
cycle
endif
enddo
enddo
!print *, 'icount, icount_manu, icount_gregoire'
!print *, icount, icount_manu, icount_gregoire
!do i=1,N_det_non_cas
! write(33,*) float(lambda_mrcc(1,i)), float(lambda_pert(1,i))
!enddo
!write(33,*) ''
!write(33,*) ''
END_PROVIDER
@ -124,13 +74,6 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
enddo
enddo
!integer :: i_I
!do i_I = 1, N_det_cas
! print*,''
! print*,'i_I = ',i_I
! print*,'psi_coef_cas = ',psi_coef(idx_cas(i_I), 1)
! print*,'delta_ij ',delta_ij(idx_cas(i_I),idx_cas(i_I),1)
!enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]