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Working on MRCC
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0
src/MRCC/ASSUMPTIONS.rst
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0
src/MRCC/ASSUMPTIONS.rst
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10
src/MRCC/H_apply.irp.f
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10
src/MRCC/H_apply.irp.f
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply("mrcc")
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s.data["keys_work"] = "call mrcc_dress(i_generator,key_idx,keys_out,N_int,iproc)"
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print s
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END_SHELL
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6
src/MRCC/Makefile
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src/MRCC/Makefile
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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1
src/MRCC/NEEDED_MODULES
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src/MRCC/NEEDED_MODULES
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AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
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4
src/MRCC/README.rst
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src/MRCC/README.rst
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=======
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Module
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=======
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57
src/MRCC/cas_sd.irp.f
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src/MRCC/cas_sd.irp.f
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program full_ci
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > n_det_max_fci) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > n_det_max_fci) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy(CI_energy)
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if (abort_all) then
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exit
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endif
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enddo
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end
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39
src/MRCC/mrcc.irp.f
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src/MRCC/mrcc.irp.f
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program mrcc
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implicit none
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read_wf = .True.
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TOUCH read_wf
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print *, N_det
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print *, N_det_cas
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print *, N_det_sd
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! psi_cas, (N_int,2,N_det_generators) ]
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!psi_cas_coefs, (N_det_generators,n_states) ]
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!psi_sd, (N_int,2,psi_det_size) ]
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!psi_sd_coefs, (psi_det_size,n_states) ]
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call update_generators
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integer :: i
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, psi_cas_coefs(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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print *, 'SD'
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print *, '=='
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do i=1,N_det_sd
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print *, psi_sd_coefs(i,:)
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call debug_det(psi_sd(1,1,i),N_int)
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enddo
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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print *, 'MRCC'
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print *, '===='
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call H_apply_mrcc(pt2, norm_pert, H_pert_diag, N_st)
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end
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54
src/MRCC/mrcc_dress.irp.f
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src/MRCC/mrcc_dress.irp.f
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subroutine mrcc_dress(i_generator,n_selected,det_buffer,Nint,iproc)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k
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integer :: new_size
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logical :: is_in_wavefunction
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double precision :: degree(N_det_cas)
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integer :: idx(0:N_det_cas)
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logical :: good
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq, c_ref
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integer :: connected_to_ref
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N_tq = 0
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do i=1,N_selected
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c_ref = connected_to_ref(det_buffer(1,1,i),psi_generators,Nint, &
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i_generator,N_det_generators)
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if (c_ref /= 0) then
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cycle
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endif
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! Select determinants that are triple or quadruple excitations
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! from the CAS
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good = .True.
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call get_excitation_degree_vector(psi_cas,det_buffer(1,1,i),degree,Nint,N_det_cas,idx)
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do k=1,idx(0)
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if (degree(k) < 3) then
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good = .False.
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exit
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endif
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enddo
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if (good) then
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if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
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N_tq += 1
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do k=1,N_int
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tq(k,1,N_tq) = det_buffer(k,1,i)
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tq(k,2,N_tq) = det_buffer(k,2,i)
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enddo
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endif
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endif
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enddo
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print *, N_tq
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do i=1,N_tq
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call debug_det(det_buffer(1,1,i),Nint)
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enddo
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end
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77
src/MRCC/mrcc_utils.irp.f
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77
src/MRCC/mrcc_utils.irp.f
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use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_generators,n_states) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_cas, (N_det_generators) ]
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&BEGIN_PROVIDER [ integer, idx_sd, (N_det) ]
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&BEGIN_PROVIDER [ integer, N_det_sd]
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&BEGIN_PROVIDER [ integer, N_det_cas]
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implicit none
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BEGIN_DOC
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! SD
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END_DOC
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integer :: i_cas,i_sd,j,k
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integer :: degree
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logical :: in_cas
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i_cas=0
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i_sd =0
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do k=1,N_det
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in_cas = .False.
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do j=1,n_det_generators
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call get_excitation_degree(psi_generators(1,1,j), psi_det(1,1,k), degree, N_int)
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if (degree == 0) then
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i_cas += 1
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psi_cas(1:N_int,1:2,i_cas) = psi_det(1:N_int,1:2,k)
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psi_cas_coefs(i_cas,1:N_states) = psi_coef(k,1:N_states)
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in_cas = .True.
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idx_cas(i_cas) = k
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exit
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endif
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enddo
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if (.not.in_cas) then
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double precision :: hij
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i_sd += 1
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psi_sd(1:N_int,1:2,i_sd) = psi_det(1:N_int,1:2,k)
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psi_sd_coefs(i_sd,1:N_states) = psi_coef(k,1:N_states)
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idx_sd(i_sd) = k
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endif
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enddo
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N_det_sd = i_sd
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N_det_cas = i_cas
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m>
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END_DOC
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integer :: i,k
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double precision :: ihpsi(N_states)
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do i=1,N_det_sd
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call i_h_psi(psi_sd(1,1,i), psi_cas, psi_cas_coefs, N_int, N_det_cas, &
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size(psi_cas_coefs,1), n_states, ihpsi)
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double precision :: hij
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do k=1,N_states
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if (dabs(ihpsi(k)) < 1.d-6) then
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lambda_mrcc(i,k) = 0.d0
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else
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lambda_mrcc(i,k) = psi_sd_coefs(i,k)/ihpsi(k)
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lambda_mrcc(i,k) = min( lambda_mrcc (i,k),0.d0 )
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endif
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enddo
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enddo
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END_PROVIDER
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subroutine update_generators
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implicit none
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integer :: i,j,k
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n_det_generators = N_det_sd
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do k=1,N_det_sd
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do j=1,2
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do i=1,N_int
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psi_generators(i,j,k) = psi_sd(i,j,k)
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enddo
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enddo
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enddo
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end
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