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

Browse Source 
Conflicts:
	src/CISD/README.rst
	src/CISD/SC2.irp.f
	src/CISD/cisd.irp.f
	src/Dets/README.rst
	src/Dets/determinants.irp.f
	src/Dets/slater_rules.irp.f
	src/Perturbation/README.rst
This commit is contained in:
Anthony Scemama 2014-05-24 03:29:35 +02:00
commit 741cd36db2
22 changed files with 994 additions and 50 deletions
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3
scripts/run_tests.py
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@ -23,10 +23,13 @@ if __name__ == '__main__':
env = os.environ
verbosity = 1
if os.environ["OMP_NUM_THREADS"]=="1":
try:
nproc = int(subprocess.check_output("cat /proc/cpuinfo | grep processor | wc -l", shell=True))
except:
nproc=4
else:
nproc=1
testfiles = []
for f in os.listdir(os.getcwd()):

5
src/CISD/README.rst
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@ -47,7 +47,10 @@ Documentation
.br
Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L137>`_
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L143>`_
Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_sc2.irp.f#L1>`_
Undocumented

19
src/CISD/SC2.irp.f
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@ -36,6 +36,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
double precision :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0
double precision :: e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),hij_double(sze)
double precision :: e_corr_double_before,accu,cpu_2,cpu_1
integer :: degree_exc(sze)
integer :: i_ok
call write_time(output_CISD)
@ -59,6 +60,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
e_corr_double = 0.d0
do i = 1, sze
call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint)
degree_exc(i) = degree
if(degree==0)then
index_hf=i
else if (degree == 2)then
@ -81,23 +83,28 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
enddo
e_corr = e_corr * inv_c0
e_corr_double = e_corr_double * inv_c0
converged = .False.
e_corr_double_before = e_corr_double
iter = 0
do while (.not.converged)
iter +=1
! call cpu_time(cpu_1)
do i=1,sze
H_jj_dressed(i) = H_jj_ref(i)
if (i==index_hf)cycle
accu = 0.d0
if(degree_exc(i)==1)then
do j=1,N_double
call repeat_excitation(dets_in(1,1,i),ref_bitmask,dets_in(1,1,index_double(j)),i_ok,Nint)
if (i_ok==1)cycle! you check if the excitation is possible
call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int)
if (degree<=2)cycle
accu += e_corr_array(j)
enddo
else
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int)
if (degree<=3)cycle
accu += e_corr_array(j)
enddo
endif
H_jj_dressed(i) += accu
enddo
@ -131,7 +138,6 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
call write_time(output_CISD)
end
subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)
@ -180,4 +186,3 @@ subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)
return
endif
end

19
src/CISD/cisd.irp.f
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@ -5,6 +5,9 @@ program cisd
PROVIDE ref_bitmask_energy H_apply_buffer_allocated mo_bielec_integrals_in_map
double precision :: pt2(10), norm_pert(10), H_pert_diag
double precision,allocatable :: H_jj(:)
double precision :: diag_h_mat_elem
integer,allocatable :: iorder(:)
! N_states = 3
! touch N_states
@ -13,10 +16,20 @@ program cisd
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
psi_coef = - 1.d-4
allocate(H_jj(n_det),iorder(n_det))
do i = 1, N_det
H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
iorder(i) = i
enddo
call dsort(H_jj,iorder,n_det)
do k=1,N_states
psi_coef(k,k) = 1.d0
psi_coef(iorder(k),k) = 1.d0
enddo
call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
do i = 1, N_states
print*,'eigvalues(i) = ',eigvalues(i)
enddo
print *, '---'
print *, 'HF:', HF_energy
@ -25,5 +38,9 @@ program cisd
print *, 'energy(i) = ',eigvalues(i) + nuclear_repulsion
print *, 'E_corr = ',eigvalues(i) - ref_bitmask_energy
enddo
! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
! do i = 1, N_states
! print*,'eigvalues(i) = ',eigvalues(i)
! enddo
deallocate(eigvalues,eigvectors)
end

1
src/CISD/cisd_lapack.irp.f
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@ -1,6 +1,7 @@
program cisd
implicit none
integer :: i
PROVIDE ref_bitmask_energy H_apply_buffer_allocated mo_bielec_integrals_in_map
call H_apply_cisd
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
allocate(eigvalues(n_det),eigvectors(n_det,n_det))

20
src/CISD/cisd_sc2.irp.f
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@ -2,9 +2,12 @@ program cisd
implicit none
integer :: i,k
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
PROVIDE ref_bitmask_energy
PROVIDE ref_bitmask_energy H_apply_buffer_allocated mo_bielec_integrals_in_map
double precision :: pt2(10), norm_pert(10), H_pert_diag
double precision,allocatable :: H_jj(:)
double precision :: diag_h_mat_elem
integer,allocatable :: iorder(:)
! N_states = 3
! touch N_states
@ -13,10 +16,20 @@ program cisd
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
psi_coef = - 1.d-4
allocate(H_jj(n_det),iorder(n_det))
do i = 1, N_det
H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
iorder(i) = i
enddo
call dsort(H_jj,iorder,n_det)
do k=1,N_states
psi_coef(k,k) = 1.d0
psi_coef(iorder(k),k) = 1.d0
enddo
call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
do i = 1, N_states
print*,'eigvalues(i) = ',eigvalues(i)
enddo
print *, '---'
print *, 'HF:', HF_energy
@ -26,5 +39,8 @@ program cisd
print *, 'E_corr = ',eigvalues(i) - ref_bitmask_energy
enddo
call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
do i = 1, N_states
print*,'eigvalues(i) = ',eigvalues(i)
enddo
deallocate(eigvalues,eigvectors)
end

0
src/CIS_dressed/ASSUMPTIONS.rst Normal file
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8
src/CIS_dressed/Makefile Normal file
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@ -0,0 +1,8 @@
default: all
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common

1
src/CIS_dressed/NEEDED_MODULES Normal file
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@ -0,0 +1 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils DensityMatrix

205
src/CIS_dressed/README.rst
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@ -24,5 +24,210 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`coefs_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L105>`_
the first states of the CIS matrix
`diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L317>`_
Array of the energy of the CIS determinants ordered in the CIS matrix
`eigenvalues_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L104>`_
the first states of the CIS matrix
`eigenvalues_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L141>`_
The first states of the CIS matrix dressed by the doubles
`eigenvalues_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L198>`_
The first states of the CIS matrix dressed by the doubles and the disconnected triples
`eigenvectors_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L143>`_
The first states of the CIS matrix dressed by the doubles
`eigenvectors_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L200>`_
The first states of the CIS matrix dressed by the doubles and the disconnected triples
`h_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L8>`_
key of the CIS-matrix
`overlap_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L144>`_
The first states of the CIS matrix dressed by the doubles
`overlap_ddt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L201>`_
The first states of the CIS matrix dressed by the doubles and the disconnected triples
`psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L3>`_
key of the CIS-matrix
`psi_cis_adress <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L7>`_
key of the CIS-matrix
`psi_cis_holes <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L4>`_
key of the CIS-matrix
`psi_cis_particl <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L5>`_
key of the CIS-matrix
`psi_cis_spin <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L6>`_
key of the CIS-matrix
`s_2_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L142>`_
The first states of the CIS matrix dressed by the doubles
`s_2_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L199>`_
The first states of the CIS matrix dressed by the doubles and the disconnected triples
`diag_elements_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L420>`_
Array of the energy of the CIS determinants sorted by energy and
Index in the CIS matrix
`diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L421>`_
Array of the energy of the CIS determinants sorted by energy and
Index in the CIS matrix
`diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1563>`_
Undocumented
`dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L672>`_
Undocumented
`dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1048>`_
Generating all the Triples and, in the loops, the connected Singles
`dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L621>`_
Calculation of the dressing by the disconnected Triples, via the impossible
`dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L622>`_
Calculation of the dressing by the disconnected Triples, via the impossible
`eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L451>`_
The first states of the dressed CIS matrix
`en2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L142>`_
Calculation of the EN2 correlation energy (EN2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
`h_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L3>`_
Calculation of the MP2 correlation energy (MP2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp, h_imp, hp_imp)
`h_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_
Calculation of the EN2 correlation energy (EN2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
`hp_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L4>`_
Calculation of the MP2 correlation energy (MP2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp, h_imp, hp_imp)
`hp_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L145>`_
Calculation of the EN2 correlation energy (EN2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
`mp2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1>`_
Calculation of the MP2 correlation energy (MP2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp, h_imp, hp_imp)
`p_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L2>`_
Calculation of the MP2 correlation energy (MP2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp, h_imp, hp_imp)
`p_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L143>`_
Calculation of the EN2 correlation energy (EN2_corr_energy)
and calculation of the contribution of the disconnected Triples on the
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
`size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L407>`_
Definition of the size of the CIS vector
`get_dm_from_psi <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/density_matrix_suroutine.irp.f#L2>`_
Alpha and beta one-body density matrix
.br
dets_in :: bitsrings corresponding to the determinants in the wave function
.br
u_in :: coefficients of the wave function
.br
sze :: number of determinants in the wave function
.br
dim_in :: physical dimension of the array u_in and dets_in
.br
Nint :: should be equal to N_int
.br
dm_alpha :: alpha one body density matrix
.br
dm_beta :: beta one body density matrix
`cis_states_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L2>`_
properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
.br
You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
.br
particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
.br
you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
.br
that is specific to the excitation in the CIS state
.br
particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
.br
particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
.br
particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
.br
particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
.br
particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
.br
particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
.br
CIS_states_properties(i,1:6) = the same but for the hole state i
`get_properties_from_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L71>`_
Undocumented
`particle_natural_orb_cis_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L1>`_
properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
.br
You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
.br
particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
.br
you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
.br
that is specific to the excitation in the CIS state
.br
particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
.br
particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
.br
particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
.br
particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
.br
particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
.br
particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
.br
CIS_states_properties(i,1:6) = the same but for the hole state i
`mp2_dressing <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L55>`_
Number of states asked for the CIS vector
`n_act_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L37>`_
Number of states asked for the CIS vector
`n_core_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L19>`_
Number of states asked for the CIS vector
`n_state_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L1>`_
Number of states asked for the CIS vector
`standard_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L73>`_
Number of states asked for the CIS vector

23
src/DensityMatrix/README.rst
View File

@ -8,37 +8,37 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`iunit_two_body_dm_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/BEGIN_PROVIDER [ integer, iunit_two_body_dm_aa ]/;">`_
`iunit_two_body_dm_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L2>`_
Temporary files for 2-body dm calculation
`iunit_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ integer, iunit_two_body_dm_ab ]/;">`_
`iunit_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L3>`_
Temporary files for 2-body dm calculation
`iunit_two_body_dm_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ integer, iunit_two_body_dm_bb ]/;">`_
`iunit_two_body_dm_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L4>`_
Temporary files for 2-body dm calculation
`one_body_dm_a <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, one_body_dm_a, (mo_tot_num_align,mo_tot_num) ]/;">`_
`one_body_dm_a <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L213>`_
Alpha and beta one-body density matrix
`one_body_dm_b <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, one_body_dm_b, (mo_tot_num_align,mo_tot_num) ]/;">`_
`one_body_dm_b <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L214>`_
Alpha and beta one-body density matrix
`two_body_dm_diag_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, two_body_dm_diag_aa, (mo_tot_num_align,mo_tot_num)]/;">`_
`two_body_dm_diag_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L170>`_
diagonal part of the two body density matrix
`two_body_dm_diag_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, two_body_dm_diag_ab, (mo_tot_num_align,mo_tot_num)]/;">`_
`two_body_dm_diag_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L172>`_
diagonal part of the two body density matrix
`two_body_dm_diag_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, two_body_dm_diag_bb, (mo_tot_num_align,mo_tot_num)]/;">`_
`two_body_dm_diag_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L171>`_
diagonal part of the two body density matrix
`det_coef_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L/&BEGIN_PROVIDER [ double precision , det_coef_provider, (det_num) ]/;">`_
`det_coef_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L8>`_
Undocumented
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L/BEGIN_PROVIDER [integer, det_num]/;">`_
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L3>`_
Undocumented
`det_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), det_provider, (N_int,2,det_num)]/;">`_
`det_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L7>`_
Undocumented
@ -61,5 +61,4 @@ Needed Modules
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_

56
src/Dets/README.rst
View File

@ -161,9 +161,34 @@ Documentation
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
Filters out the determinants that are not connected by H
.br
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
.br
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L86>`_
Undocumented
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L94>`_
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
.br
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L193>`_
standard filter_connected_i_H_psi but returns in addition
.br
the array of the index of the non connected determinants to key1
.br
in order to know what double excitation can be repeated on key1
.br
idx_repeat(0) is the number of determinants that can be used
.br
to repeat the excitations
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
Returns <S^2>
@ -177,10 +202,10 @@ Documentation
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
Undocumented
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L671>`_
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_
Needed for diag_H_mat_elem
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L716>`_
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L766>`_
Needed for diag_H_mat_elem
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
@ -190,7 +215,7 @@ Documentation
s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L609>`_
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_
Computes <i|H|i>
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
@ -202,16 +227,16 @@ Documentation
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L525>`_
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L575>`_
Applies get_excitation_degree to an array of determinants
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L764>`_
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L814>`_
Returns a list of occupation numbers from a bitstring
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L780>`_
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L830>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
@ -222,7 +247,20 @@ Documentation
Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
Undocumented
<key|H|psi> for the various Nstate
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L527>`_
<key|H|psi> for the various Nstate
.br
returns in addition
.br
the array of the index of the non connected determinants to key1
.br
in order to know what double excitation can be repeated on key1
.br
idx_repeat(0) is the number of determinants that can be used
.br
to repeat the excitations
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
H matrix on the basis of the slater deter;inants defined by psi_det

231
src/Dets/filter_connected.irp.f
View File

@ -3,7 +3,15 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Filters out the determinants that are not connected by H
! Filters out the determinants that are not connected by H
!
! returns the array idx which contains the index of the
!
! determinants in the array key1 that interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that interact with key1
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
@ -85,6 +93,15 @@ end
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks
BEGIN_DOC
! returns the array idx which contains the index of the
!
! determinants in the array key1 that interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that interact with key1
END_DOC
implicit none
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
@ -173,3 +190,215 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
idx(0) = l-1
end
subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)
use bitmasks
BEGIN_DOC
! standard filter_connected_i_H_psi but 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, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer, intent(out) :: idx_repeat(0:sze)
integer :: i,l,l_repeat
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (sze > 0)
l=1
l_repeat=1
call get_excitation_degree(ref_bitmask,key2,degree,Nint)
integer :: degree
if(degree == 2)then
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
elseif(degree>6)then
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
elseif(degree>6)then
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
elseif(degree>6)then
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do l=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
popcnt(xor( key1(l,2,i), key2(l,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
elseif(degree>6)then
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
endif
elseif(degree==1)then
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
else
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
else
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
else
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do l=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
popcnt(xor( key1(l,2,i), key2(l,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
else
idx_repeat(l_repeat) = i
l_repeat = l_repeat + 1
endif
enddo
endif
else
print*,'more than a double excitation, can not apply the '
print*,'SC2 dressing of the diagonal element .....'
print*,'stop !!'
print*,'degree = ',degree
stop
endif
idx(0) = l-1
idx_repeat(0) = l_repeat-1
end

50
src/Dets/slater_rules.irp.f
View File

@ -502,6 +502,9 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
integer :: exc(0:2,2,2)
double precision :: hij
integer :: idx(0:Ndet)
BEGIN_DOC
! <key|H|psi> for the various Nstate
END_DOC
ASSERT (Nint > 0)
ASSERT (N_int == Nint)
@ -521,6 +524,53 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
end
subroutine i_H_psi_SC2(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)
do ii=1,idx(0)
i = idx(ii)
!DEC$ FORCEINLINE
call i_H_j(keys(1,1,i),key,Nint,hij)
do j = 1, Nstate
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
enddo
enddo
end
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
use bitmasks

29
src/Makefile.config.example Normal file
View File

@ -0,0 +1,29 @@
OPENMP =1
PROFILE =0
DEBUG = 0
IRPF90_FLAGS+= --align=32
FC = ifort -g
FCFLAGS=
FCFLAGS+= -xHost
#FCFLAGS+= -xAVX
FCFLAGS+= -O2
FCFLAGS+= -ip
FCFLAGS+= -opt-prefetch
FCFLAGS+= -ftz
MKL=-mkl=parallel
ifeq ($(PROFILE),1)
FC += -p -g
CXX += -pg
endif
ifeq ($(OPENMP),1)
FC += -openmp
CXX += -fopenmp
endif
ifeq ($(DEBUG),1)
FC += -C -traceback -fpe0
#FCFLAGS =-O0
endif

41
src/Perturbation/Moller_plesset.irp.f Normal file
View File

@ -0,0 +1,41 @@
subroutine pt2_moller_plesset(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
double precision :: i_H_psi_array(N_st)
BEGIN_DOC
! compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
!
! for the various n_st states.
!
! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase,delta_e
integer :: h1,h2,p1,p2,s1,s2
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call get_excitation(det_pert,ref_bitmask,exc,degree,phase,Nint)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2)
delta_e = 1.d0/delta_e
call i_H_psi(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array)
H_pert_diag = diag_H_mat_elem(det_pert,Nint)
do i =1,n_st
c_pert(i) = i_H_psi_array(i) *delta_e
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
enddo
end

111
src/Perturbation/README.rst
View File

@ -82,6 +82,9 @@ 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/Perturbation/cisd_test.irp.f#L1>`_
Undocumented
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br
@ -102,6 +105,114 @@ Documentation
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.br
`pt2_epstein_nesbet_2x2_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L118>`_
compute the Epstein-Nesbet 2x2 diagonalization coefficient and 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 reference_energy(1)
.br
that could be repeated to this determinant.
.br
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
.br
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
.br
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.br
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L68>`_
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 reference_energy(1)
.br
that could be repeated to this determinant.
.br
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
.br
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
.br
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - (<det_pert|H|det_pert> ) )
.br
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L170>`_
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 reference_energy(1)
.br
that could be repeated to this determinant.
.br
BUT on the contrary with ""pt2_epstein_nesbet_SC2"", you compute the energy by projection
.br
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
.br
c_pert(1) = 1/c_HF <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
.br
e_2_pert(1) = <HF|H|det_pert> c_pert(1)
.br
NOTE :::: if you satisfy Brillouin Theorem, the singles don't contribute !!
.br
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
Fill the H_apply buffer with determiants for the selection
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L67>`_
Threshold to select determinants. Set by selection routines.
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_
Threshold to select determinants. Set by selection routines.
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_
Threshold to select determinants. Set by selection routines.
`diagonalize <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L18>`_
Undocumented
`h_apply_cisd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L63>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry).
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L97>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry).
`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L36>`_
Undocumented
`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L41>`_
On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L42>`_
On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
`psi_ref_size <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L32>`_
Undocumented
`reference_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L6>`_
Reference energy
Needed Modules

161
src/Perturbation/epstein_nesbet.irp.f
View File

@ -64,3 +64,164 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
enddo
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
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(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 reference_energy(1)
!
! that could be repeated to this determinant.
!
! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
!
! 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,accu_e_corr,hij
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
do i = 1, idx_repeat(0)
call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i),1)
enddo
accu_e_corr = accu_e_corr / psi_ref_coef(1,1)
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
do i =1,n_st
c_pert(i) = i_H_psi_array(i) / (reference_energy(i) - H_pert_diag)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
enddo
end
subroutine pt2_epstein_nesbet_2x2_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
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(ndet)
BEGIN_DOC
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and 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 reference_energy(1)
!
! that could be repeated to this determinant.
!
! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
!
! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
!
! c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem,accu_e_corr,hij,delta_e
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
do i = 1, idx_repeat(0)
call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i),1)
enddo
accu_e_corr = accu_e_corr / psi_ref_coef(1,1)
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
do i =1,n_st
delta_e = H_pert_diag - reference_energy(i)
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
enddo
end
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
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(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 reference_energy(1)
!
! that could be repeated to this determinant.
!
! BUT on the contrary with ""pt2_epstein_nesbet_SC2"", you compute the energy by projection
!
! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
!
! c_pert(1) = 1/c_HF <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
!
! e_2_pert(1) = <HF|H|det_pert> c_pert(1)
!
! NOTE :::: if you satisfy Brillouin Theorem, the singles don't contribute !!
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_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)
call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i),1)
enddo
accu_e_corr = accu_e_corr / psi_ref_coef(1,1)
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
c_pert(1) = 1.d0/psi_ref_coef(1,1) * i_H_psi_array(1) / (reference_energy(i) - H_pert_diag)
e_2_pert(1) = c_pert(i) * h0j
do i =2,n_st
c_pert(i) = i_H_psi_array(i) / (reference_energy(i) - H_pert_diag)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
enddo
end

0
src/Perturbation/cisd_test.irp.f → src/Perturbation/perturbation_test.irp.f
View File

8
src/SingleRefMethod/README.rst
View File

@ -11,6 +11,14 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L3>`_
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L12>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needed Modules

37
src/Utils/README.rst
View File

@ -10,20 +10,41 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L146>`_
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L169>`_
Apply the rotation found by find_rotation
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L127>`_
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L150>`_
Find A.C = B
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L73>`_
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L96>`_
Find C = A^-1
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L158>`_
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L181>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
.br
eigevalues(i) = ith lowest eigenvalue of the H matrix
.br
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.br
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
Compute U.S^-1/2 canonical orthogonalization
Compute C_new=C_old.S^-1/2 canonical orthogonalization.
.br
overlap : overlap matrix
.br
LDA : leftmost dimension of overlap array
.br
N : Overlap matrix is NxN (array is (LDA,N) )
.br
C : Coefficients of the vectors to orthogonalize. On exit,
orthogonal vectors
.br
LDC : leftmost dimension of C
.br
m : Coefficients matrix is MxN, ( array is (LDC,N) )
.br
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L243>`_
Add two polynomials
@ -133,20 +154,18 @@ Documentation
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
1/i
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L272>`_
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L270>`_
Normalizes vector u
u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
Number of current OpenMP threads
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L239>`_
Compute <u|u>
u is expected to be aligned in memory.
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L213>`_
Compute <u|v>
u and v are expected to be aligned in memory.
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L182>`_
The equivalent of cpu_time, but for the wall time.

2
src/Utils/util.irp.f
View File

@ -174,7 +174,7 @@ BEGIN_PROVIDER [ double precision, inv_int, (128) ]
! 1/i
END_DOC
integer :: i
do i=1,size(inv_int)
do i=1,128
inv_int(i) = 1.d0/dble(i)
enddo
END_PROVIDER