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

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Manu 2014-06-02 19:06:15 +02:00
commit 2bdf2d83f4
10 changed files with 266 additions and 141 deletions
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4
scripts/generate_h_apply.py
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@ -130,13 +130,13 @@ class H_apply(object):
""" """
self.data["deinit_thread"] = """ self.data["deinit_thread"] = """
!$OMP CRITICAL !$ call omp_set_lock(lck)
do k=1,N_st do k=1,N_st
sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k) sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k) sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k) sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
enddo enddo
!$OMP END CRITICAL !$ call omp_unset_lock(lck)
deallocate (e_2_pert_buffer, coef_pert_buffer) deallocate (e_2_pert_buffer, coef_pert_buffer)
""" """
self.data["size_max"] = "256" self.data["size_max"] = "256"

12
src/Bitmask/README.rst
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@ -57,27 +57,15 @@ Documentation
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_ `full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
Bitmask to include all possible MOs Bitmask to include all possible MOs
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L91>`_
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator)
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_ `hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
Hartree Fock bit mask Hartree Fock bit mask
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L58>`_
Number of bitmasks for generators
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_ `n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
Number of 64-bit integers needed to represent determinants as binary strings Number of 64-bit integers needed to represent determinants as binary strings
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L112>`_
Number of bitmasks for reference
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_ `ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L145>`_
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_ `bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
Transform a bit string to a string in hexadecimal format for printing Transform a bit string to a string in hexadecimal format for printing

54
src/Dets/H_apply_template.f
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@ -28,6 +28,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
integer, allocatable :: ia_ja_pairs(:,:,:) integer, allocatable :: ia_ja_pairs(:,:,:)
double precision :: diag_H_mat_elem double precision :: diag_H_mat_elem
integer :: iproc integer :: iproc
integer(omp_lock_kind), save :: lck, ifirst=0
if (ifirst == 0) then
ifirst=1
!$ call omp_init_lock(lck)
endif
PROVIDE H_apply_threshold PROVIDE H_apply_threshold
$initialization $initialization
@ -245,6 +250,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
integer, allocatable :: ia_ja_pairs(:,:,:) integer, allocatable :: ia_ja_pairs(:,:,:)
double precision :: diag_H_mat_elem double precision :: diag_H_mat_elem
integer :: iproc integer :: iproc
integer(omp_lock_kind), save :: lck, ifirst=0
if (ifirst == 0) then
ifirst=1
!$ call omp_init_lock(lck)
endif
PROVIDE H_apply_threshold PROVIDE H_apply_threshold
$initialization $initialization
@ -333,6 +343,7 @@ end
subroutine $subroutine($params_main) subroutine $subroutine($params_main)
implicit none implicit none
use omp_lib
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! Calls H_apply on the HF determinant and selects all connected single and double ! Calls H_apply on the HF determinant and selects all connected single and double
@ -341,12 +352,23 @@ subroutine $subroutine($params_main)
$decls_main $decls_main
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators integer :: i_generator, k, nmax
integer :: i_generator, k double precision :: wall_0, wall_1, wall_2, d
double precision :: wall_0, wall_1, wall_2 integer(omp_lock_kind) :: lck
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
PROVIDE psi_det_sorted_bit coef_hf_selector
nmax = ( N_det_generators/nproc ) *nproc
call wall_time(wall_1) call wall_time(wall_1)
do i_generator=1,N_det_generators !$ call omp_init_lock(lck)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i_generator,wall_2)
!$OMP DO SCHEDULE(guided)
do i_generator=1,nmax
if (abort_here) then
cycle
endif
call $subroutine_diexc(psi_generators(1,1,i_generator), & call $subroutine_diexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,d_hole1,i_bitmask_gen), & generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
generators_bitmask(1,1,d_part1,i_bitmask_gen), & generators_bitmask(1,1,d_part1,i_bitmask_gen), &
@ -357,9 +379,33 @@ subroutine $subroutine($params_main)
generators_bitmask(1,1,s_hole ,i_bitmask_gen), & generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
generators_bitmask(1,1,s_part ,i_bitmask_gen), & generators_bitmask(1,1,s_part ,i_bitmask_gen), &
i_generator $params_post) i_generator $params_post)
!$ call omp_set_lock(lck)
call wall_time(wall_2)
$printout_always
if (wall_2 - wall_0 > 2.d0) then
wall_0 = wall_2
$printout_now
endif
!$ call omp_unset_lock(lck)
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
!$ call omp_destroy_lock(lck)
do i_generator=nmax+1,N_det_generators
if (abort_here) then if (abort_here) then
exit exit
endif endif
call $subroutine_diexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
generators_bitmask(1,1,d_part2,i_bitmask_gen), &
i_generator $params_post)
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
generators_bitmask(1,1,s_part ,i_bitmask_gen), &
i_generator $params_post)
call wall_time(wall_2) call wall_time(wall_2)
$printout_always $printout_always
if (wall_2 - wall_0 > 2.d0) then if (wall_2 - wall_0 > 2.d0) then

21
src/Dets/README.rst
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@ -133,36 +133,33 @@ Documentation
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_ `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
Number of determinants in the wave function Number of determinants in the wave function
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L38>`_ `n_det_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L75>`_
Maximum number of determinants diagonalized my jacobi
`n_det_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L93>`_
Number of determinants in the reference wave function Number of determinants in the reference wave function
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_ `n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
Number of states to consider Number of states to consider
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L102>`_ `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
Contribution of determinants to the state-averaged density Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L123>`_ `psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L105>`_
Wave function sorted by determinants (state-averaged) Wave function sorted by determinants (state-averaged)
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L65>`_ `psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
The wave function. Initialized with Hartree-Fock if the EZFIO file The wave function. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L122>`_ `psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L104>`_
Wave function sorted by determinants (state-averaged) Wave function sorted by determinants (state-averaged)
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L64>`_ `psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L46>`_
The wave function. Initialized with Hartree-Fock if the EZFIO file The wave function. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_ `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L38>`_
Size of the psi_det/psi_coef arrays Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L121>`_ `psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L103>`_
Wave function sorted by determinants (state-averaged) Wave function sorted by determinants (state-averaged)
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_ `double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
@ -301,7 +298,7 @@ Documentation
Returns <i|H|j> where i and j are determinants 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>`_ `i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
<key|H|psi> for the various Nstates <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>`_ `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 <key|H|psi> for the various Nstate

32
src/Dets/SC2.irp.f
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@ -50,10 +50,10 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
endif endif
call write_time(output_CISD_SC2) call write_time(output_SC2)
write(output_CISD_SC2,'(A)') '' write(output_SC2,'(A)') ''
write(output_CISD_SC2,'(A)') 'CISD SC2' write(output_SC2,'(A)') 'CISD SC2'
write(output_CISD_SC2,'(A)') '========' write(output_SC2,'(A)') '========'
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,N_st, & !$OMP SHARED(sze,N_st, &
!$OMP H_jj_ref,Nint,dets_in,u_in) & !$OMP H_jj_ref,Nint,dets_in,u_in) &
@ -120,7 +120,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
if(sze>1000)then if(sze>1000)then
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_CISD_SC2) call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_SC2)
else else
do i = 1,sze do i = 1,sze
H_matrix_tmp(i,i) = H_jj_dressed(i) H_matrix_tmp(i,i) = H_jj_dressed(i)
@ -141,18 +141,18 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i) e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
e_corr_double += e_corr_array(i) e_corr_double += e_corr_array(i)
enddo enddo
write(output_CISD_SC2,'(A,I3)') 'SC2 Iteration ', iter write(output_SC2,'(A,I3)') 'SC2 Iteration ', iter
write(output_CISD_SC2,'(A)') '------------------' write(output_SC2,'(A)') '------------------'
write(output_CISD_SC2,'(A)') '' write(output_SC2,'(A)') ''
write(output_CISD_SC2,'(A)') '===== ================' write(output_SC2,'(A)') '===== ================'
write(output_CISD_SC2,'(A)') 'State Energy ' write(output_SC2,'(A)') 'State Energy '
write(output_CISD_SC2,'(A)') '===== ================' write(output_SC2,'(A)') '===== ================'
do i=1,N_st do i=1,N_st
write(output_CISD_SC2,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion write(output_SC2,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion
enddo enddo
write(output_CISD_SC2,'(A)') '===== ================' write(output_SC2,'(A)') '===== ================'
write(output_CISD_SC2,'(A)') '' write(output_SC2,'(A)') ''
call write_double(output_CISD_SC2,(e_corr_double - e_corr_double_before),& call write_double(output_SC2,(e_corr_double - e_corr_double_before),&
'Delta(E_corr)') 'Delta(E_corr)')
converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10 converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10
if (converged) then if (converged) then
@ -162,7 +162,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
call write_time(output_CISD_SC2) call write_time(output_SC2)
end end

6
src/Dets/diagonalize_CI_SC2.irp.f
View File

@ -6,11 +6,11 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
integer :: j integer :: j
character*(8) :: st character*(8) :: st
call write_time(output_CISD_SC2) call write_time(output_SC2)
do j=1,N_states do j=1,N_states
CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
write(st,'(I4)') j write(st,'(I4)') j
call write_double(output_CISD_SC2,CI_SC2_energy(j),'Energy of state '//trim(st)) call write_double(output_SC2,CI_SC2_energy(j),'Energy of state '//trim(st))
enddo enddo
END_PROVIDER END_PROVIDER
@ -32,7 +32,7 @@ END_PROVIDER
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, & call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_CISD_SC2) size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_SC2)
END_PROVIDER END_PROVIDER
subroutine diagonalize_CI_SC2 subroutine diagonalize_CI_SC2

95
src/Dets/slater_rules.irp.f
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@ -904,6 +904,99 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
integer :: degree integer :: degree
integer :: j_int, j_k, j_l integer :: j_int, j_k, j_l
integer, allocatable :: idx(:) integer, allocatable :: idx(:)
select case(N_int)
case(1)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
allocate (idx(0:N_det))
!$OMP DO SCHEDULE(guided)
do i=1,N_det
do j_int=1,N_con_int
det_connections(j_int,i) = 0_8
j_k = ishft(j_int-1,11)
do j_l = j_k,min(j_k+2047,N_det), 32
do j = j_l+1,min(j_l+32,i)
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j)))
if (degree < 5) then
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
exit
endif
enddo
enddo
enddo
enddo
!$OMP ENDDO
deallocate(idx)
!$OMP END PARALLEL
case(2)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
allocate (idx(0:N_det))
!$OMP DO SCHEDULE(guided)
do i=1,N_det
do j_int=1,N_con_int
det_connections(j_int,i) = 0_8
j_k = ishft(j_int-1,11)
do j_l = j_k,min(j_k+2047,N_det), 32
do j = j_l+1,min(j_l+32,i)
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
popcnt(xor( psi_det(2,2,i),psi_det(2,2,j)))
if (degree < 5) then
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
exit
endif
enddo
enddo
enddo
enddo
!$OMP ENDDO
deallocate(idx)
!$OMP END PARALLEL
case(3)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
allocate (idx(0:N_det))
!$OMP DO SCHEDULE(guided)
do i=1,N_det
do j_int=1,N_con_int
det_connections(j_int,i) = 0_8
j_k = ishft(j_int-1,11)
do j_l = j_k,min(j_k+2047,N_det), 32
do j = j_l+1,min(j_l+32,i)
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
popcnt(xor( psi_det(2,2,i),psi_det(2,2,j))) + &
popcnt(xor( psi_det(3,1,i),psi_det(3,1,j))) + &
popcnt(xor( psi_det(3,2,i),psi_det(3,2,j)))
if (degree < 5) then
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
exit
endif
enddo
enddo
enddo
enddo
!$OMP ENDDO
deallocate(idx)
!$OMP END PARALLEL
case default
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)& !$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx) !$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
@ -929,5 +1022,7 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
deallocate(idx) deallocate(idx)
!$OMP END PARALLEL !$OMP END PARALLEL
end select
END_PROVIDER END_PROVIDER

2
src/Full_CI/full_ci.irp.f
View File

@ -11,7 +11,7 @@ program cisd
pt2 = 1.d0 pt2 = 1.d0
diag_algorithm = "Lapack" diag_algorithm = "Lapack"
do while (maxval(abs(pt2(1:N_st))) > 1.d-4) do while (maxval(abs(pt2(1:N_st))) > 1.d-2)
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
call diagonalize_CI call diagonalize_CI
print *, 'N_det = ', N_det print *, 'N_det = ', N_det

18
src/MonoInts/README.rst
View File

@ -91,34 +91,34 @@ Documentation
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_ `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron interaction nuclear electron
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L161>`_ `give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157>`_
Undocumented Undocumented
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L289>`_ `i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L285>`_
Undocumented Undocumented
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L361>`_ `i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L357>`_
Undocumented Undocumented
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L432>`_ `int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L428>`_
Undocumented Undocumented
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_ `nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
Undocumented Undocumented
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_ `v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L409>`_
Undocumented Undocumented
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L477>`_ `v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
Undocumented Undocumented
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L461>`_ `v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L457>`_
Undocumented Undocumented
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L490>`_ `v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L486>`_
Undocumented Undocumented
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L506>`_ `wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L502>`_
Undocumented Undocumented
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_ `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_

31
src/README.rst
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@ -115,30 +115,29 @@ Needed Modules
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `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>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `CISD_SC2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `MP2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_ * `SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `MP2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2>`_ * `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI>`_
* `CISD_SC2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected>`_
* `CISD_SC2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected>`_
* `CISD_SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2>`_
Documentation Documentation
============= =============