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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00

Fixed wrong plugin location

This commit is contained in:
Anthony Scemama 2021-07-28 17:51:28 +02:00
parent 8f9b2b46e7
commit f7181971aa
7 changed files with 6 additions and 55 deletions

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@ -1,6 +0,0 @@
[dmc_delta_h]
type: double precision
doc: Dressing matrix obtained from DMC
size: (determinants.n_det)
interface: ezfio, provider

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@ -1,3 +0,0 @@
selectors_full
generators_full
davidson_dressed

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@ -1,19 +0,0 @@
program diagonalize_h
implicit none
BEGIN_DOC
! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
!
END_DOC
read_wf = .True.
touch read_wf
call routine
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
end
subroutine routine
implicit none
psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
print*,'N_det = ',N_det
SOFT_TOUCH psi_coef
end

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@ -1,24 +0,0 @@
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
implicit none
BEGIN_DOC
! \Delta_{state-specific}. \Psi
END_DOC
integer :: i,ii,k,j, l
double precision :: f, tmp
double precision, external :: u_dot_v
logical, external :: detEq
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
l = dressed_column_idx(1)
do j = 1, n_det
dressing_column_h(j,1) = 0.5d0*dmc_delta_h(j)
dressing_column_h(l,1) -= 0.5d0 * psi_coef(j,1) * dmc_delta_h(j) /psi_coef(l,1)
enddo
END_PROVIDER

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@ -1,7 +1,6 @@
perturbation
zmq
mpi
davidson_undressed
iterations
two_body_rdm
csf

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@ -60,9 +60,11 @@ END_PROVIDER
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
logical :: converged
converged = .False.
call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
else if (diag_algorithm == "Lapack") then
@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
! eigenstates of the CI matrix
END_DOC
integer :: i,j
PROVIDE delta_ij
! PROVIDE delta_ij
PROVIDE dressing_column_h
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)

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@ -1,3 +1,4 @@
cipsi
davidson_undressed
selectors_full
generators_full