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quantum_package
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Good Dyall Hamiltonian

This commit is contained in:
Emmanuel Giner 2016-09-07 14:49:52 +02:00
parent dbf894a99a
commit d5a76190ca
10 changed files with 49 additions and 80 deletions
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2
config/ifort.cfg
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@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags

2
plugins/Full_CI/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full
Perturbation Selectors_full Generators_full MRPT_Utils

42
plugins/Full_CI/micro_pt2.irp.f
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@ -1,42 +0,0 @@
program micro_pt2
implicit none
BEGIN_DOC
! Helper program to compute the PT2 in distributed mode.
END_DOC
read_wf = .False.
SOFT_TOUCH read_wf
call provide_everything
call switch_qp_run_to_master
call run_wf
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
end
subroutine run_wf
use f77_zmq
implicit none
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
print *, 'Getting wave function'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
call zmq_get_psi(zmq_to_qp_run_socket, 1)
call write_double(6,ci_energy,'Energy')
zmq_state = 'h_apply_fci_pt2'
call provide_everything
integer :: rc, i
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call H_apply_FCI_PT2_slave_tcp(i)
!$OMP END PARALLEL
end

4
plugins/MRPT_Utils/MRPT_Utils.main.irp.f
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@ -16,8 +16,8 @@ subroutine routine_3
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', second_order_pt_new(1)
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+second_order_pt_new(1)
print *, 'E = ', CI_energy(1)
print *, 'E+PT2 = ', CI_energy(1)+second_order_pt_new(1)
print *,'****** DIAGONALIZATION OF DRESSED MATRIX ******'
print *, 'E dressed= ', CI_dressed_pt2_new_energy(1)

38
plugins/MRPT_Utils/energies_cas.irp.f
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)]
integer :: i
double precision :: energies(N_states_diag)
do i = 1, N_states
call u0_H_dyall_u0(energies,psi_det,psi_coef,n_det,psi_det_size,psi_det_size,N_states_diag,i)
call u0_H_dyall_u0(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states_diag,i)
energy_cas_dyall(i) = energies(i)
print*, 'energy_cas_dyall(i)', energy_cas_dyall(i)
enddo
@ -33,8 +33,8 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)]
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1,N_states
@ -71,8 +71,8 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)]
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1, N_states
@ -115,8 +115,8 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states)
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1 , N_states
@ -164,8 +164,8 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
@ -210,8 +210,8 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1, N_states
@ -265,8 +265,8 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
@ -325,8 +325,8 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1, N_states
@ -384,8 +384,8 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1, N_states
@ -443,8 +443,8 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2
psi_in_out_coef(i,j) = psi_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1, N_states

18
plugins/MRPT_Utils/excitations_cas.irp.f
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@ -129,6 +129,24 @@ double precision function diag_H_mat_elem_no_elec_check(det_in,Nint)
diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj(jorb,iorb)
enddo
enddo
! alpha - core-act
do i = 1, elec_num_tab_local(1)
iorb = occ(i,1)
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
! beta - core-act
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
end

10
plugins/Perturbation/pt2_new.irp.f
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@ -42,17 +42,7 @@ subroutine i_H_psi_pert_new_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,
i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
call get_delta_e_dyall(keys(1,1,i_in_key),key,delta_e_final)
if(delta_e_final == 0.d0)then
call get_delta_e_dyall_verbose(keys(1,1,i_in_key),key,delta_e_final)
call debug_det(keys(1,1,i_in_key),N_int)
call debug_det(key,N_int)
stop
endif
coef_pert += coef(i_in_coef,1)*hij / delta_e_final
! print*, 'delta_e_final = ',delta_e_final
! call i_H_j(key,key,Nint,hjj)
! coef_pert += coef(i_in_coef,1)*hij / (CI_electronic_energy(1) - hjj)
enddo
if (coef_pert * i_H_psi_array(1) > 0.d0)then
print*, coef_pert * i_H_psi_array(1)

2
plugins/loc_cele/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
MO_Basis
MO_Basis Integrals_Bielec Bitmask

9
plugins/loc_cele/loc_cele.irp.f
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@ -92,7 +92,7 @@
nrot(1) = 6 ! number of orbitals to be localized
nrot(1) = 2 ! number of orbitals to be localized
integer :: index_rot(1000,1)
@ -101,9 +101,10 @@
cmoref = 0.d0
irot = 0
do i=1,nrot(1)
irot(i,1) = 19+i
enddo
irot(1,1) = 11
irot(2,1) = 12
cmoref(15,1,1) = 1.d0 !
cmoref(14,2,1) = 1.d0 !
! ESATRIENE with 3 bonding and anti bonding orbitals
! First bonding orbital for esa

2
src/Determinants/diagonalize_CI.irp.f
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@ -91,6 +91,8 @@ END_PROVIDER
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
s2_eigvalues(j) = s2
print*, 's2 in lapack',s2
print*, eigenvalues(j)
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2-expected_s2).le.0.3d0)then
i_state +=1