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mv SC2.irp.f diagonalize_CI_SC2.irp.f

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Manu 2014-06-02 19:06:04 +02:00
parent dc3d433d30
commit 9e76f5396b
5 changed files with 34 additions and 117 deletions
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2
src/CISD_SC2_selected/README.rst
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@ -23,7 +23,7 @@ Needed Modules
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `CISD_SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2>`_
* `SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_

0
src/SC2/SC2.irp.f → src/Dets/SC2.irp.f
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0
src/SC2/diagonalize_CI_SC2.irp.f → src/Dets/diagonalize_CI_SC2.irp.f
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40
src/SC2/README.rst
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@ -8,7 +8,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/SC2.irp.f#L1>`_
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/SC2.irp.f#L1>`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br
dets_in : bitmasks corresponding to determinants
@ -24,25 +24,51 @@ Documentation
.br
Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/SC2.irp.f#L169>`_
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/SC2.irp.f#L169>`_
Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/cisd_SC2.irp.f#L1>`_
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/cisd_SC2.irp.f#L1>`_
Undocumented
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L19>`_
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L19>`_
Eigenvectors/values of the CI matrix
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L18>`_
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L18>`_
Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L1>`_
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L1>`_
N_states lowest eigenvalues of the CI matrix
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L38>`_
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L38>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/pert_sc2.irp.f#L2>`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br
for the various N_st states,
.br
but with the correction in the denominator
.br
comming from the interaction of that determinant with all the others determinants
.br
that can be repeated by repeating all the double excitations
.br
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
.br
that could be repeated to this determinant.
.br
In addition, for the perturbative energetic contribution you have the standard second order
.br
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
.br
and also the purely projected contribution
.br
H_pert_diag = <HF|H|det_pert> c_pert
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/pert_sc2.irp.f#L82>`_
Undocumented
Needed Modules

109
src/SC2/pert_sc2.irp.f
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@ -1,109 +0,0 @@
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,N_st
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
integer :: i,j,degree
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = (CI_SC2_electronic_energy(1) - h)
delta_E = 1.d0/delta_E
c_pert(1) = i_H_psi_array(1) * delta_E
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector
e_2_pert_fonda = H_pert_diag(1)
do i =2,N_st
H_pert_diag(i) = h
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = -2.d0
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
call get_excitation_degree(ref_bitmask,det_pert,degree,Nint)
if(degree==2)then
! <psi|delta_H|psi>
do i = 1, N_st
do j = 1, idx_repeat(0)
e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
enddo
enddo
endif
end
double precision function repeat_all_e_corr(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i,degree
double precision :: accu
use bitmasks
accu = 0.d0
call get_excitation_degree(key_in,ref_bitmask,degree,N_int)
if(degree==2)then
do i = 1, N_det_selectors
call get_excitation_degree(ref_bitmask,psi_selectors(1,1,i),degree,N_int)
if(degree.ne.2)cycle
call get_excitation_degree(key_in,psi_selectors(1,1,i),degree,N_int)
if (degree<=3)cycle
accu += E_corr_per_selectors(i)
enddo
elseif(degree==1)then
do i = 1, N_det_selectors
call get_excitation_degree(ref_bitmask,psi_selectors(1,1,i),degree,N_int)
if(degree.ne.2)cycle
call get_excitation_degree(key_in,psi_selectors(1,1,i),degree,N_int)
if (degree<=2)cycle
accu += E_corr_per_selectors(i)
enddo
endif
repeat_all_e_corr = accu
end