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Trying Multi-state

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This commit is contained in:
Anthony Scemama 2016-12-01 16:28:56 +01:00
parent 3924fdc4b0
commit d45d53be71
3 changed files with 38 additions and 3 deletions
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4
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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@ -79,7 +79,7 @@ program fci_zmq
if (N_det == N_det_max) then if (N_det == N_det_max) then
threshold_davidson = threshold_davidson_in threshold_davidson = threshold_davidson_in
TOUCH threshold_davidson SOFT_TOUCH threshold_davidson
endif endif
call diagonalize_CI call diagonalize_CI
call save_wavefunction call save_wavefunction
@ -88,7 +88,7 @@ program fci_zmq
if (N_det < N_det_max) then if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in threshold_davidson = threshold_davidson_in
TOUCH threshold_davidson SOFT_TOUCH threshold_davidson
call diagonalize_CI call diagonalize_CI
call save_wavefunction call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) call ezfio_set_cas_sd_zmq_energy(CI_energy(1))

2
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -79,7 +79,7 @@ program fci_zmq
if (N_det == N_det_max) then if (N_det == N_det_max) then
threshold_davidson = threshold_davidson_in threshold_davidson = threshold_davidson_in
TOUCH threshold_davidson SOFT_TOUCH threshold_davidson
endif endif
call diagonalize_CI call diagonalize_CI
call save_wavefunction call save_wavefunction

35
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -173,6 +173,41 @@ END_PROVIDER
enddo enddo
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,& call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1)) N_states_diag,size(CI_eigenvectors_dressed,1))
double precision :: u_dot_u
double precision, allocatable :: h(:,:), s(:,:)
allocate (h(N_states,N_states), s(N_states,N_states))
do i=1,N_states
do j=1,N_states
s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
print *, 'S(',i,',',j,')', s(i,j)
enddo
enddo
do i=1,N_states
h(i,i) = CI_electronic_energy_dressed(i)
do j=i+1,N_states
h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
h(i,j) = -h(j,i)
print *, 'h(',i,',',i,')', h(i,j)
enddo
print *, 'h(',i,',',i,')', h(i,i)
enddo
call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
do i=1,N_states
CI_electronic_energy_dressed(i) = eigenvalues(i)
do j=1,N_states
h(i,j) = eigenvectors(i,j)
enddo
enddo
do k=1,N_states
eigenvectors(1:N_det,k) = 0.d0
do i=1,N_states
eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
enddo
enddo
deallocate(h,s)
deallocate (eigenvectors,eigenvalues) deallocate (eigenvectors,eigenvalues)