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Merge branch 'master' of github.com:LCPQ/quantum_package

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This commit is contained in:
Anthony Scemama 2014-08-23 19:29:06 +02:00
commit de1ba24470
14 changed files with 238 additions and 99 deletions
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1
src/BiInts/map_integrals.irp.f
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@ -98,6 +98,7 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
PROVIDE ao_bielec_integrals_in_map
thresh = ao_integrals_threshold
non_zero_int = 0
if (ao_overlap_abs(j,l) < thresh) then
out_val = 0.d0
return

4
src/CISD_SC2_selected/H_apply.irp.f
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@ -6,5 +6,9 @@ from perturbation import perturbations
s = H_apply("PT2",SingleRef=True)
s.set_perturbation("epstein_nesbet_sc2_projected")
print s
s = H_apply("PT2_en_sc2",SingleRef=True)
s.set_perturbation("epstein_nesbet_sc2")
print s
END_SHELL

2
src/CISD_SC2_selected/NEEDED_MODULES
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@ -1 +1 @@
AOs BiInts Bitmask CISD SC2 CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils

4
src/CISD_SC2_selected/cisd_sc2.ezfio_config Normal file
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@ -0,0 +1,4 @@
cisd_sc2_selected
n_det_max_cisd_sc2 integer
pt2_max double precision
do_pt2_end logical

80
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -13,9 +13,25 @@ program cisd_sc2_selected
pt2 = 1.d0
perturbation = "epstein_nesbet_sc2_projected"
E_old(1) = HF_energy
davidson_threshold = 1.d-6
davidson_threshold = 1.d-8
if (N_det > n_det_max_cisd_sc2) then
call diagonalize_CI_SC2
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cisd_sc2
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_SC2_energy
print *, 'E+PT2 = ', CI_SC2_energy+pt2
print *, '-----'
endif
do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
do while (N_det < n_det_max_cisd_sc2.and.maxval(abs(pt2(1:N_st))) > pt2_max)
print*,'----'
print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
@ -37,37 +53,43 @@ program cisd_sc2_selected
exit
endif
enddo
pt2 = 0.d0
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
N_det = min(n_det_max_cisd_sc2,N_det)
touch N_det psi_det psi_coef
davidson_threshold = 1.d-10
touch davidson_threshold davidson_criterion
do i = 1, N_st
max = 0.d0
call diagonalize_CI_SC2
pt2 = 0.d0
if(do_pt2_end)then
threshold_selectors = 1.d0
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
do i = 1, N_st
max = 0.d0
print*,''
print*,'-------------'
print*,'for state ',i
print*,''
print*,'N_det = ',N_det
do k = 1, N_det
if(dabs(psi_coef(k,i)).gt.max)then
max = dabs(psi_coef(k,i))
imax = k
endif
enddo
double precision :: max
integer :: imax
print *, 'PT2(SC2) = ', pt2(i)
print *, 'E(SC2) = ', CI_SC2_energy(i)
print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)*(1.d0+norm_pert)
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
print*,'degree of excitation of such determinant : ',degree
print*,''
print*,'-------------'
print*,'for state ',i
print*,''
do k = 1, N_det
if(dabs(psi_coef(k,i)).gt.max)then
max = dabs(psi_coef(k,i))
imax = k
endif
enddo
double precision :: max
integer :: imax
print *, 'PT2(SC2) = ', pt2(i)
print *, 'E(SC2) = ', CI_SC2_energy(i)
print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i))
if(i==1)then
print *, 'E(SC2)+PT2(projctd)SC2 = ', (CI_SC2_energy(i)+H_pert_diag(i))
endif
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
print*,'degree of excitation of such determinant : ',degree
enddo
print*,'coucou'
endif
call save_wavefunction
deallocate(pt2,norm_pert,H_pert_diag)
end

51
src/CISD_SC2_selected/options.irp.f Normal file
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@ -0,0 +1,51 @@
BEGIN_PROVIDER [ integer, n_det_max_cisd_sc2 ]
implicit none
BEGIN_DOC
! Get n_det_max_cisd_sc2 from EZFIO file
END_DOC
logical :: has_n_det_max_cisd_sc2
PROVIDE ezfio_filename
call ezfio_has_cisd_sc2_selected_n_det_max_cisd_sc2(has_n_det_max_cisd_sc2)
if (has_n_det_max_cisd_sc2) then
call ezfio_get_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
else
n_det_max_cisd_sc2 = 1000
call ezfio_set_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
endif
print*,'n_det_max_cisd_sc2 = ',n_det_max_cisd_sc2
END_PROVIDER
BEGIN_PROVIDER [ double precision , pt2_max ]
implicit none
BEGIN_DOC
! Get pt2_max from EZFIO file
END_DOC
logical :: has_pt2_max
PROVIDE ezfio_filename
call ezfio_has_cisd_sc2_selected_pt2_max(has_pt2_max)
if (has_pt2_max) then
call ezfio_get_cisd_sc2_selected_pt2_max(pt2_max)
else
pt2_max = 1.d-3
call ezfio_set_cisd_sc2_selected_pt2_max(pt2_max)
endif
print*,'pt2_max = ',pt2_max
END_PROVIDER
BEGIN_PROVIDER [ logical, do_pt2_end ]
implicit none
BEGIN_DOC
! Get do_pt2_end from EZFIO file
END_DOC
logical :: has_do_pt2_end
PROVIDE ezfio_filename
call ezfio_has_cisd_sc2_selected_do_pt2_end(has_do_pt2_end)
if (has_do_pt2_end) then
call ezfio_get_cisd_sc2_selected_do_pt2_end(do_pt2_end)
else
do_pt2_end = .True.
call ezfio_set_cisd_sc2_selected_do_pt2_end(do_pt2_end)
endif
print*,'do_pt2_end = ',do_pt2_end
END_PROVIDER

1
src/Dets/diagonalize_CI_SC2.irp.f
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@ -33,6 +33,7 @@ END_PROVIDER
do j=1,N_states
do i=1,N_det
! CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j)
enddo
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)

55
src/Dets/slater_rules.irp.f
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@ -571,6 +571,61 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
end
subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
use bitmasks
BEGIN_DOC
! <key|H|psi> for the various Nstate
!
! returns in addition
!
! the array of the index of the non connected determinants to key1
!
! in order to know what double excitation can be repeated on key1
!
! idx_repeat(0) is the number of determinants that can be used
!
! to repeat the excitations
END_DOC
implicit none
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2)
double precision, intent(in) :: coef(Ndet_max,Nstate)
double precision, intent(out) :: i_H_psi_array(Nstate)
integer , intent(out) :: idx_repeat(0:Ndet)
integer :: i, ii,j
double precision :: phase
integer :: exc(0:2,2,2)
double precision :: hij
integer :: idx(0:Ndet)
ASSERT (Nint > 0)
ASSERT (N_int == Nint)
ASSERT (Nstate > 0)
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
i_H_psi_array = 0.d0
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
print*,'--------'
do ii=1,idx(0)
print*,'--'
i = idx(ii)
!DEC$ FORCEINLINE
call i_H_j(keys(1,1,i),key,Nint,hij)
if (i==1)then
print*,'i==1 !!'
endif
print*,coef(i,1) * hij,coef(i,1),hij
do j = 1, Nstate
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
enddo
print*,i_H_psi_array(1)
enddo
print*,'------'
end
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
use bitmasks

63
src/Perturbation/pert_sc2.irp.f
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@ -35,28 +35,25 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
integer :: i,j,degree,l
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
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
delta_E = (CI_SC2_electronic_energy(1) - h)
delta_E = 1.d0/delta_E
c_pert(1) = i_H_psi_array(1) * delta_E
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
! if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
! c_pert(i) = -1.d0
! e_2_pert(i) = -2.d0
! else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
@ -67,16 +64,15 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
enddo
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
enddo
if(degree==4)then
! <psi|delta_H|psi>
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector
H_pert_diag(1) = e_2_pert(1)
e_2_pert_fonda = H_pert_diag(1)
do i = 1, N_st
do j = 1, idx_repeat(0)
@ -115,3 +111,46 @@ double precision function repeat_all_e_corr(key_in)
repeat_all_e_corr = accu
end
subroutine pt2_epstein_nesbet_sc2(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)
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states, but with the CISD_SC2 energies and coefficients
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem, h
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
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) = selection_criterion*selection_criterion_factor*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)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
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))
H_pert_diag(i) = h
endif
enddo
end

0
src/SC2/ASSUMPTIONS.rst
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1
src/SC2/NEEDED_MODULES
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@ -1 +0,0 @@
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full

37
src/SC2/README.rst
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@ -1,37 +0,0 @@
===============
CISD_SC2 Module
===============
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/cisd_SC2.irp.f#L1>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `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>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_

14
src/SC2/cisd_SC2.irp.f
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@ -1,14 +0,0 @@
program cisd
implicit none
integer :: i
print *, ' HF = ', HF_energy
print *, 'N_states = ', N_states
call H_apply_cisd
print *, 'N_det = ', N_det
do i = 1,N_states
print *, 'energy = ',CI_SC2_energy(i)
print *, 'E_corr = ',CI_SC2_electronic_energy(i) - ref_bitmask_energy
enddo
end

18
src/Selectors_full/e_corr_selectors.irp.f
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@ -25,7 +25,13 @@ use bitmasks
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, coef_hf_selector]
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, E_corr_double_only ]
&BEGIN_PROVIDER[double precision, E_corr_second_order ]
implicit none
BEGIN_DOC
! energy of correlation per determinant respect to the Hartree Fock determinant
@ -39,25 +45,33 @@ END_PROVIDER
! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
END_DOC
integer :: i,degree
double precision :: hij,inv_selectors_coef_hf
double precision :: hij,diag_H_mat_elem
E_corr_double_only = 0.d0
E_corr_second_order = 0.d0
do i = 1, N_det_selectors
if(exc_degree_per_selectors(i)==2)then
call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
i_H_HF_per_selectors(i) = hij
E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
E_corr_double_only += E_corr_per_selectors(i)
E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
elseif(exc_degree_per_selectors(i) == 0)then
coef_hf_selector = psi_selectors_coef(i,1)
E_corr_per_selectors(i) = -1000.d0
Delta_E_per_selector(i) = 0.d0
else
E_corr_per_selectors(i) = -1000.d0
endif
enddo
if (dabs(coef_hf_selector) > 1.d-8) then
inv_selectors_coef_hf = 1.d0/coef_hf_selector
inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
else
inv_selectors_coef_hf = 0.d0
inv_selectors_coef_hf_squared = 0.d0
endif
do i = 1,n_double_selectors
E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
enddo
E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
END_PROVIDER