LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity

merge

This commit is contained in:
Emmanuel Giner 2019-01-14 07:29:13 +01:00
parent 3725952d59 2ad39fae6a
commit 218ccae739
52 changed files with 921 additions and 821 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
TODO
View File

@ -55,12 +55,17 @@ Refaire les benchmarks
# Documentation de qpsh
# Documentation de /etc
# Extrapolation qui prend aussi en compe la variance
# Parler dans le papier de rPT2
# Toto
Selection d'etats avec qp_edit --state
singles_alpha_csc_idx, singles_alpha_size | git diff
Environment variables dans qp_run (prefix,etc)
Si un provider est un programme, generer une page a lui tout seul avec le man
Options obligatoires dans Command_line.ml
Documentation des commandes a updater
# Completion foireuse:
qp create_ezfio_from_xyz -b 6-31g ./<Tab>
qp create_ezfio_from_xyz -b <Tab>
# Verifier la doc des commandes avec les options - et --

14
bin/qpsh Executable file
View File

@ -0,0 +1,14 @@
#!/bin/bash
export QP_ROOT=$(dirname $0)/..
exec bash --init-file <(cat << EOF
[[ -f \${HOME}/.bashrc ]] && source \${HOME}/.bashrc
source \${QP_ROOT}/quantum_package.rc
qp prompt
EOF
)

16
configure vendored
View File

@ -3,7 +3,7 @@
# Quantum Package configuration script
#
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd --physical )"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
echo "QP_ROOT="$QP_ROOT
@ -61,7 +61,7 @@ done
# Trim leading and trailing spaces
PACKAGES=$(echo $PACKAGES | xargs)
echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root
echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
source quantum_package.rc
@ -149,6 +149,7 @@ for PACKAGE in ${PACKAGES} ; do
elif [[ ${PACKAGE} = irpf90 ]] ; then
# When changing version of irpf90, don't forget to update etc/irpf90.rc
download \
"https://gitlab.com/scemama/irpf90/-/archive/v1.7.4/irpf90-v1.7.4.tar.gz" \
"${QP_ROOT}"/external/irpf90.tar.gz
@ -158,15 +159,6 @@ for PACKAGE in ${PACKAGES} ; do
rm irpf90.tar.gz
cd irpf90-*
make
for i in irpf90 irpman irpf90_indent
do
cat << EOF > "${QP_ROOT}"/bin/$i
#!/bin/sh
exec $PWD/bin/$i \$@
EOF
chmod +x "${QP_ROOT}"/bin/$i
done
)
@ -234,7 +226,7 @@ EOF
--yes --comp=4.07.0
eval $(${QP_ROOT}/bin/opam env)
opam install -y ${OCAML_PACKAGES}
opam install -y ${OCAML_PACKAGES} || exit 1
elif [[ ${PACKAGE} = ezfio ]] ; then

42
docs/source/modules/cipsi.rst
View File

@ -517,48 +517,6 @@ Subroutines / functions
.. c:function:: get_m0
.. code:: text
subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_m1
.. code:: text
subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_m2
.. code:: text
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_mask_phase
.. code:: text

10
docs/source/modules/davidson.rst
View File

@ -449,7 +449,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_477`
File: :file:`u0_h_u0.irp.f_template_576`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -465,7 +465,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_477`
File: :file:`u0_h_u0.irp.f_template_576`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -481,7 +481,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_477`
File: :file:`u0_h_u0.irp.f_template_576`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -497,7 +497,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_477`
File: :file:`u0_h_u0.irp.f_template_576`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
@ -513,7 +513,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_477`
File: :file:`u0_h_u0.irp.f_template_576`
Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`

140
docs/source/modules/determinants.rst
View File

@ -199,7 +199,7 @@ Providers
Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
||Da||_i \sum_j C_{ij}**2
:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
@ -215,7 +215,7 @@ Providers
Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
||Da||_i \sum_j C_{ij}**2
:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
@ -451,7 +451,7 @@ Providers
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
File: :file:`spindeterminants.irp.f_template_143`
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\alpha` determinants
@ -465,7 +465,7 @@ Providers
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
File: :file:`spindeterminants.irp.f_template_143`
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\beta` determinants
@ -769,9 +769,9 @@ Providers
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
@ -790,9 +790,9 @@ Providers
:math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
Order refers to :c:data:`psi_det`
@ -808,9 +808,9 @@ Providers
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
@ -825,7 +825,7 @@ Providers
File: :file:`spindeterminants.irp.f`
Order which allows to go from psi_bilinear_matrix to psi_det
Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det`
@ -838,7 +838,7 @@ Providers
File: :file:`spindeterminants.irp.f`
Order which allows to go from psi_bilinear_matrix_order_transp to psi_bilinear_matrix
Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to :c:data:`psi_bilinear_matrix`
@ -854,9 +854,9 @@ Providers
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
@ -874,11 +874,11 @@ Providers
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
@ -894,11 +894,11 @@ Providers
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
@ -914,11 +914,11 @@ Providers
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
@ -931,7 +931,7 @@ Providers
File: :file:`spindeterminants.irp.f`
Location of the columns in the psi_bilinear_matrix
Location of the columns in the :c:data:`psi_bilinear_matrix`
@ -947,11 +947,11 @@ Providers
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
@ -967,9 +967,9 @@ Providers
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta.`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
@ -1187,7 +1187,7 @@ Providers
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
File: :file:`spindeterminants.irp.f_template_143`
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\alpha` determinants
@ -1214,7 +1214,7 @@ Providers
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
File: :file:`spindeterminants.irp.f_template_143`
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\beta` determinants
@ -1582,7 +1582,7 @@ Providers
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
Indices of all single excitations
@ -1596,7 +1596,9 @@ Providers
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
singles_alpha_csc_idx : Index where the single excitations of determinant i start
@ -1610,20 +1612,54 @@ Providers
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
singles_alpha_csc_idx : Index where the single excitations of determinant i start
.. c:var:: singles_alpha_size
.. c:var:: singles_beta_csc
.. code:: text
integer :: singles_alpha_size
integer, allocatable :: singles_beta_csc (singles_beta_csc_size)
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
Indices of all single excitations
.. c:var:: singles_beta_csc_idx
.. code:: text
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
integer*8 :: singles_beta_csc_size
File: :file:`spindeterminants.irp.f`
singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
singles_beta_csc_idx : Index where the single excitations of determinant i start
.. c:var:: singles_beta_csc_size
.. code:: text
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
integer*8 :: singles_beta_csc_size
File: :file:`spindeterminants.irp.f`
singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
singles_beta_csc_idx : Index where the single excitations of determinant i start
@ -1901,7 +1937,7 @@ Subroutines / functions
File: :file:`spindeterminants.irp.f`
Overwrites psi_det and psi_coef with the wf in bilinear order
Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function in bilinear order
@ -1957,7 +1993,7 @@ Subroutines / functions
File: :file:`spindeterminants.irp.f`
Generate a wave function containing all possible products of :math:`\alpha` and :math:`\beta` determinants
Generates a wave function containing all possible products of :math:`\alpha` and :math:`\beta` determinants
@ -2261,7 +2297,7 @@ Subroutines / functions
File: :file:`spindeterminants.irp.f`
Create a wave function from all possible :math:`\alpha \times \beta` determinants
Creates a wave function from all possible :math:`\alpha \times \beta` determinants
@ -2309,7 +2345,7 @@ Subroutines / functions
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2327,7 +2363,7 @@ Subroutines / functions
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2345,7 +2381,7 @@ Subroutines / functions
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2363,7 +2399,7 @@ Subroutines / functions
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2417,7 +2453,7 @@ Subroutines / functions
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2435,7 +2471,7 @@ Subroutines / functions
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2453,7 +2489,7 @@ Subroutines / functions
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2477,7 +2513,7 @@ Subroutines / functions
Returns the indices of all the single and double excitations in the list of unique :math:`\alpha` determinants.
/!\ : The buffer is transposed !
Warning: The buffer is transposed.
@ -2511,7 +2547,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2531,7 +2567,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2551,7 +2587,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2571,7 +2607,7 @@ Subroutines / functions
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2591,7 +2627,7 @@ Subroutines / functions
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1221`
File: :file:`spindeterminants.irp.f_template_1291`
@ -2765,7 +2801,7 @@ Subroutines / functions
File: :file:`spindeterminants.irp.f`
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array
@ -2779,7 +2815,7 @@ Subroutines / functions
File: :file:`spindeterminants.irp.f`
Returns the index of the determinant in the ``psi_det_beta_unique`` array
Returns the index of the determinant in the :c:data:`psi_det_beta_unique` array
@ -3545,7 +3581,7 @@ Subroutines / functions
File: :file:`spindeterminants.irp.f`
Return an integer(8) corresponding to a determinant index for searching
Returns an integer(8) corresponding to a determinant index for searching

1
docs/source/modules/kohn_sham.rst
View File

@ -52,7 +52,6 @@ Providers
---------
<<<<<<< HEAD
.. c:var:: ao_potential_alpha_xc
.. code:: text

164
docs/source/modules/kohn_sham_rs.rst
View File

@ -60,122 +60,6 @@ Providers
---------
.. c:var:: ao_potential_alpha_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: ao_potential_beta_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: e_correlation_dft
.. code:: text
double precision :: e_correlation_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: e_exchange_dft
.. code:: text
double precision :: e_exchange_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: fock_matrix_alpha_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var:: fock_matrix_beta_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var:: fock_matrix_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: one_electron_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: rs_ks_energy
.. code:: text
@ -193,59 +77,11 @@ Providers
.. c:var:: trace_potential_xc
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: two_electron_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Subroutines / functions
-----------------------
.. c:function:: check_coherence_functional
.. code:: text
subroutine check_coherence_functional
File: :file:`rs_ks_scf.irp.f`
.. c:function:: rs_ks_scf
.. code:: text

14
docs/source/modules/mo_basis.rst
View File

@ -329,20 +329,6 @@ Subroutines / functions
.. c:function:: reorder_core_orb
.. code:: text
subroutine reorder_core_orb
File: :file:`track_orb.irp.f`
routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
.. c:function:: reorder_core_orb
.. code:: text

50
docs/source/modules/tools.rst
View File

@ -25,7 +25,11 @@ Subroutines / functions
File: :file:`diagonalize_h.irp.f`
program that extracts the `n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
If :option:`determinants s2_eig` = True, it will retain only states
which corresponds to the desired value of :option:`determinants expected_s2`.
@ -39,9 +43,9 @@ Subroutines / functions
File: :file:`fcidump.irp.f`
Produce a regular FCIDUMP file from the MOs stored in the EZFIO folder.
Produce a regular FCIDUMP file from the |MOs| stored in the |EZFIO| folder.
To specify an active space, the class of the mos have to set in the EZFIO folder (see set_mo_class/qp_set_mo_class).
To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`).
The fcidump program supports 3 types of MO_class :
@ -63,9 +67,9 @@ Subroutines / functions
File: :file:`four_idx_transform.irp.f`
4-index transformation of two-electron integrals from AO to MO integrals.
4-index transformation of two-electron integrals from |AO| to |MO| integrals.
This program will compute the two-electron integrals on the MO basis and store it into the EZFIO folder.
This program will compute the two-electron integrals on the |MO| basis and store it into the |EZFIO| folder.
This program can be useful if the AO --> MO transformation is an expensive step by itself.
@ -99,9 +103,9 @@ Subroutines / functions
for all istate, this program produces
* a file "EZFIO. :math:`istate.conv" containing the variational and var+PT2 energies as a function of N_det
* a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
* for istate > 1, a file EZFIO.` istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
* for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
@ -115,9 +119,9 @@ Subroutines / functions
File: :file:`print_wf.irp.f`
print the wave function stored in the EZFIO folder in the intermediate normalization.
Print the ground state wave function stored in the |EZFIO| folder in the intermediate normalization.
it also prints a lot of information regarding the excitation operators from the reference determinant
It also prints a lot of information regarding the excitation operators from the reference determinant
and a first-order perturbative analysis of the wave function.
@ -141,6 +145,34 @@ Subroutines / functions
.. c:function:: routine_e_conv
.. code:: text
subroutine routine_e_conv
File: :file:`print_e_conv.irp.f`
routine called by :c:func:`print_e_conv`
.. c:function:: routine_save_one_e_dm
.. code:: text
subroutine routine_save_one_e_dm
File: :file:`save_one_e_dm.irp.f`
routine called by :c:func:`save_one_e_dm`
.. c:function:: save_natorb
.. code:: text

11
docs/source/programmers_guide/index_providers.rst
View File

@ -672,7 +672,9 @@ Index of Providers
* :c:data:`singles_alpha_csc`
* :c:data:`singles_alpha_csc_idx`
* :c:data:`singles_alpha_csc_size`
* :c:data:`singles_alpha_size`
* :c:data:`singles_beta_csc`
* :c:data:`singles_beta_csc_idx`
* :c:data:`singles_beta_csc_size`
* :c:data:`size_select_max`
* :c:data:`slater_bragg_radii`
* :c:data:`slater_bragg_radii_per_atom`
@ -950,9 +952,6 @@ Index of Subroutines/Functions
* :c:func:`get_index_in_psi_det_beta_unique`
* :c:func:`get_index_in_psi_det_sorted_bit`
* :c:func:`get_inverse`
* :c:func:`get_m0`
* :c:func:`get_m1`
* :c:func:`get_m2`
* :c:func:`get_mask_phase`
* :c:func:`get_mo_erf_map_size`
* :c:func:`get_mo_map_size`
@ -1233,7 +1232,9 @@ Index of Subroutines/Functions
* :c:func:`rintgauss`
* :c:func:`roothaan_hall_scf`
* :c:func:`routine`
* :c:func:`routine_e_conv`
* :c:func:`routine_example_psi_det`
* :c:func:`routine_save_one_e_dm`
* :c:func:`rs_ks_scf`
* :c:func:`run`
* :c:func:`run_cipsi`
@ -1391,4 +1392,4 @@ Index of Subroutines/Functions
* :c:func:`zmq_put_psi_det_beta_unique`
* :c:func:`zmq_put_psi_det_size`
* :c:func:`zmq_selection`
* :c:func:`zmq_set_running`
* :c:func:`zmq_set_running`

4
docs/source/users_guide/natural_orbitals.rst
View File

@ -34,7 +34,7 @@ These orbitals are in general known to be better than the usual |HF| |MOs| as th
.. code::
qp_run save_natorb hcn
qp_run save_natorb file.ezfio
Hands on
@ -50,5 +50,5 @@ Hands on
.. seealso::
The documentation of the :ref:`save_natorb` program.
The documentation of the :c:func:`save_natorb` program.

4
docs/source/users_guide/printing.rst
View File

@ -7,7 +7,7 @@ If the wave function contains less than :math:`10^4` determinants, you can direc
.. code::
qp_edit hcn
qp_edit file.ezfio
.. important::
@ -22,7 +22,7 @@ interactively in :ref:`qp_edit` mode. An alternative is to use the :command:`pri
.. code::
qp_run print_wf hcn | tee hcn.fci_natorb.wf
qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
This program will, by default, print out the first :math:`10^4` determinants whatever the size of the wave function stored in the |EZFIO| folder. If you want to change the number of printed Slater determinants, just change the :option:`determinants n_det_print_wf` keyword using the :ref:`qp_edit` tool.

22
docs/source/users_guide/qp_run.rst
View File

@ -14,17 +14,27 @@ Usage
.. code:: bash
qp_run [-slave] [-help] <PROGRAM> <EZFIO_DIRECTORY>
qp_run [-h|--help] [-p <string>|--prefix=<string>] [-s|--slave] [--]
PROGRAM EZFIO_DIR
``PROGRAM`` is the name of the |QP| program to be run, and ``EZFIO_DIR`` is
the name of the |EZFIO| directory containing the data.
.. option:: -help
.. option:: -h, --help
Displays the list of available |qp| programs.
.. option:: -slave
.. option:: -p <string>, --prefix=<string>
This option needs to be set when ``PROGRAM`` is a slave program, to accelerate
Prefix before running the program. This option is used to run programs like
like gdb or valgrind.
.. option:: -s, --slave
This option needs to be set to run a slave job for ``PROGRAM``, to accelerate
another running instance of the |qp|.
@ -33,6 +43,8 @@ Example
.. code:: bash
qp_run FCI h2o.ezfio
qp_run fci h2o.ezfio &
srun qp_run --slave fci h2o.ezfio
wait

18
etc/ezfio.rc
View File

@ -2,11 +2,15 @@
export QP_EZFIO=${QP_ROOT}/external/ezfio
if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then
autoload bashcompinit
bashcompinit
fi
source ${QP_EZFIO}/Bash/ezfio.sh
fi
function source_if_exists() {
if [[ -f $1 ]]; then
if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then
autoload bashcompinit
bashcompinit
fi
source $1
fi
}
source_if_exists "${QP_EZFIO}/Bash/ezfio.sh"

20
etc/irpf90.rc
View File

@ -1,9 +1,21 @@
# Configuration of IRPF90 package
export IRPF90=${QP_ROOT}/bin/irpf90
# Set the path of IRPF90 here:
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.4
export PATH=${PATH}:${IRPF90_PATH}/bin
# Load irpman shell completion
irpman=$(tail -1 "${QP_ROOT}/bin/irpman" | cut --delimiter " " --field=2)
source $(dirname ${irpman})/../irpman-completions.bash
export IRPF90=${IRPF90_PATH}/bin/irpf90
function source_if_exists() {
if [[ -f $1 ]]; then
if [[ "$(ps -p $$ -ocomm=)" == "zsh" ]] ; then
autoload bashcompinit
bashcompinit
fi
source $1
fi
}
source_if_exists "${IRPF90_PATH}/irpman-completions.bash"

43
etc/qp.rc
View File

@ -24,8 +24,9 @@ Usage:
qp mpirun PROGRAM
qp set_frozen_core
qp create_ezfio_from_xyz -help
qp set_mo_class -help
qp create_ezfio_from_xyz --help
qp convert_output_to_ezfio --help
qp set_mo_class --help
"
}
@ -41,17 +42,17 @@ function qp()
{
case $1 in
"has"|"set"|"get"|"set_file"|"unset_file")
ezfio $@
ezfio "$@"
;;
"set_frozen_core")
shift
qp_set_frozen_core ${EZFIO_FILE}
qp_set_frozen_core "$@" ${EZFIO_FILE}
;;
"create_ezfio_from_xyz")
shift
NAME=$(qp_create_ezfio_from_xyz $@)
NAME=$(qp_create_ezfio_from_xyz "$@")
if [[ -d $NAME ]] ; then
[[ -d $EZFIO_FILE ]] && ezfio unset_file
ezfio set_file $NAME
@ -60,29 +61,34 @@ function qp()
fi
;;
"convert_output_to_ezfio")
shift
qp_convert_output_to_ezfio "$@"
;;
"set_mo_class")
shift
qp_set_mo_class ${EZFIO_FILE} $@
qp_set_mo_class "$@" -- ${EZFIO_FILE}
;;
"edit")
shift
qp_edit ${EZFIO_FILE}
qp_edit "$@" -- ${EZFIO_FILE}
;;
"run")
shift
qp_run $@ ${EZFIO_FILE}
qp_run "$@" -- ${EZFIO_FILE}
;;
"srun")
shift
qp_srun $@ ${EZFIO_FILE}
qp_srun "$@" ${EZFIO_FILE}
;;
"mpirun")
shift
qp_mpirun $@ ${EZFIO_FILE}
qp_mpirun "$@" ${EZFIO_FILE}
;;
"man")
@ -90,6 +96,19 @@ function qp()
man $QP_ROOT/man/${1}.?
;;
"prompt")
shift
function _check_ezfio() {
if [[ -d ${EZFIO_FILE} ]] ; then
printf "\e[0;32m|${EZFIO_FILE}>\e[m"
else
printf "\e[0;31m|${EZFIO_FILE}>\e[m"
fi
}
# PS1="${PS1%\\\$ } \$(_check_ezfio) $ "
PS1="\$(_check_ezfio)\n$PS1"
;;
*)
_qp_usage
;;
@ -150,6 +169,7 @@ _Complete()
COMPREPLY=( $(compgen -W 'has get set unset_file edit \
run srun mpirun set_frozen_core \
set_mo_class create_ezfio_from_xyz \
convert_output_to_ezfio \
-h' -- $cur ) )
return 0
;;
@ -166,7 +186,7 @@ _Complete()
COMPREPLY=( $(compgen -W "$(\ls -d */ | sed 's|/||g')" -- ${cur} ) )
return 0
;;
create_ezfio_from_xyz)
convert_output_to_ezfio|create_ezfio_from_xyz)
COMPREPLY=( $(compgen -W "$(\ls)" -- ${cur} ) )
return 0
;;
@ -174,6 +194,7 @@ _Complete()
COMPREPLY=( $(compgen -W 'set_file \
man \
create_ezfio_from_xyz \
convert_output_to_ezfio \
-h' -- $cur ) )
return 0
;;

4
man/configure.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CONFIGURE" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "CONFIGURE" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
configure \- | Quantum Package >
.
@ -30,6 +30,8 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.sp
Program that can either configure the compilations options and download/install external dependencies (see the installation description).
.SH USAGE
.INDENT 0.0
.INDENT 3.5

11
man/excited_states.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "EXCITED_STATES" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "EXCITED_STATES" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
excited_states \- | Quantum Package >
.
@ -42,7 +42,7 @@ s2_eig\fP flag \fBtrue\fP\&. This will force the Davidson algorithm to choose on
vectors with a value of \ewidehat{S^2} equal to \fBdeterminants expected_s2\fP\&.
Otherwise, different spin states will come out in the diagonalization.
.sp
The \fIQuantum Package\fP doesn\(aqt take account of the symmetry. Due to numerical noise, excited
The \fIQuantum Package\fP doesn’t take account of the symmetry. Due to numerical noise, excited
states of different symmetries may enter in the calculation. Note that it is
possible to make state\-average calculation of states with different symmetries
and/or different spin multiplicities.
@ -55,6 +55,13 @@ and then running the selected FCI restarting from the CIS states, setting
Usually, it is good practice to use state\-averaged natural MOs so that all
states have MOs of comparable quality. This allows for a faster convergence
of excitation energies.
.sp
\fBSEE ALSO:\fP
.INDENT 0.0
.INDENT 3.5
The documentation of the \fBscf()\fP, \fBcis()\fP and \fBfci()\fP programs.
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT

2
man/interfaces.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "INTERFACES" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "INTERFACES" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
interfaces \- | Quantum Package >
.

56
man/natural_orbitals.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "NATURAL_ORBITALS" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "NATURAL_ORBITALS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
natural_orbitals \- | Quantum Package >
.
@ -30,6 +30,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.SH SUMMARY
.sp
To produce state\-average natural orbitals, run
.INDENT 0.0
@ -45,6 +46,59 @@ qp_run save_natorb file.ezfio
.sp
The MOs will be replaced, so the two\-electron integrals and the wave function
are invalidated as well.
.SH EXTRACTING NATURAL ORBITALS
.sp
Once obtained the near FCI wave function, one can obtain many quantities related to it.
One of these quantities are the natural orbitals which have the properties of diagonalizing the one\-body density matrix:
.INDENT 0.0
.INDENT 3.5
.sp
.ce
\erho_{ij} = \edelta_{ij}
.ce 0
.UNINDENT
.UNINDENT
.sp
where the element of the one\-body density matrix \erho_{ij} is define as:
.INDENT 0.0
.INDENT 3.5
.sp
.ce
\erho_{ij} = \elangle \ePsi | \eleft( a^{\edagger}_{j,\ealpha} a_{i,\ealpha} + a^{\edagger}_{j,\ebeta} a_{i,\ebeta} \eright) |\ \ePsi\ \erangle
.ce 0
.UNINDENT
.UNINDENT
.sp
These orbitals are in general known to be better than the usual HF MOs as they are obtained from a correlated wave function. To use these orbitals for future calculations, one has to replace the current MOs by the natural orbitals. To do so, just run:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_run save_natorb file.ezfio
.ft P
.fi
.UNINDENT
.UNINDENT
.SH HANDS ON
.sp
\fBIMPORTANT:\fP
.INDENT 0.0
.INDENT 3.5
As the MOs are changed, for the sake of coherence of future calculations, the save_natorb program
\fIautomatically removes the current wave function\fP stored in the \fI\%EZFIO\fP database and replace
it by a single Slater determinant corresponding to a HF occupation of the new spin orbitals.
Also, all the keywords to read the one\- and two\-electron integrals on the MO basis are set to “None”
in order to be sure not to read integrals not corresponding to the current set of MOs\&.
.UNINDENT
.UNINDENT
.sp
\fBSEE ALSO:\fP
.INDENT 0.0
.INDENT 3.5
The documentation of the \fBsave_natorb()\fP program.
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT

11
man/plugins.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PLUGINS" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "PLUGINS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
plugins \- | Quantum Package >
.
@ -35,7 +35,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
plugins need to be downloaded and installed in the \fB$QP_ROOT/plugins\fP
directory.
.sp
Plugins are usually hosted in external repositories. To dowload a plugin,
Plugins are usually hosted in external repositories. To download a plugin,
the remote repository needs to be downloaded, and the plugins of the
repository can be selected for installation.
.sp
@ -93,6 +93,13 @@ qp_plugins uninstall ext_module
.fi
.UNINDENT
.UNINDENT
.sp
\fBSEE ALSO:\fP
.INDENT 0.0
.INDENT 3.5
For a more detailed explanation and an example, see qp_plugins\&.
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT

2
man/qp_convert_output_to_ezfio.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_convert_output_to_ezfio \- | Quantum Package >
.

4
man/qp_create_ezfio_from_xyz.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_create_ezfio_from_xyz \- | Quantum Package >
.
@ -80,7 +80,7 @@ Total charge of the molecule. Default is 0.
.INDENT 0.0
.TP
.B \-cart
Compute AOs in the Cartesian basis set (6d, 10f, ...)
Compute AOs in the Cartesian basis set (6d, 10f, …)
.UNINDENT
.INDENT 0.0
.TP

2
man/qp_edit.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EDIT" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_EDIT" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_edit \- | Quantum Package >
.

4
man/qp_export_as_tgz.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EXPORT_AS_TGZ" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_EXPORT_AS_TGZ" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_export_as_tgz \- | Quantum Package >
.
@ -33,7 +33,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
.sp
In some HPC facilities, the access to the internet is limited for security reasons.
In such an environment, the installation of \fIQuantum Package\fP is sometimes very painful because
the OCaml compiler and the libraries can\(aqt be installed by a non\-root user.
the OCaml compiler and the libraries can’t be installed by a non\-root user.
.sp
This command creates a self\-contained binary distribution in the form of a \fItar.gz\fP file
that can be copied on another machine.

67
man/qp_plugins.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_PLUGINS" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_PLUGINS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_plugins \- | Quantum Package >
.
@ -31,7 +31,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.sp
This command deals with all external plugings of \fIQuantum Package\fP\&. Plugin repositories can
This command deals with all external plugins of \fIQuantum Package\fP\&. Plugin repositories can
be downloaded, and the plugins in these repositories can be
installed/uninstalled of created.
.SH USAGE
@ -101,6 +101,69 @@ Create a new plugin named \fBplugin_name\fP (in local repository by default).
.B \-r <repository>
Specify in which repository the new plugin will be created.
.UNINDENT
.SH EXAMPLE
.sp
Let us download, install and compile some specific external plugins from \fI\%https://gitlab.com/eginer/qp_plugins_eginer\fP .
.sp
First, download the git repo associated to these plugins. To do so, first go to the \fIplugins\fP directory in the \fIQuantum Package\fP and execute:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
This will create in the directory \fIplugins\fP a local copy of the git repo located at the URL you indicated.
Then, go in \fIqp_plugins_eginer/stable/\fP
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
cd qp_plugins_eginer/stable/
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
In the directory \fIstable\fP, there are many directories which all correspond to a specific plugin that have been developed
by the person in charge of the git repo. All these plugins might use some global variables and routines contained
in the core modules of the \fIQuantum Package\fP\&.
.sp
Now let us install the plugin \fIrsdft_cipsi\fP:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_plugins install rsdft_cipsi
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
This will link this directory to the \fIQuantum Package\fP which means that when the code will be compiled, this plugin will be compiled to and therefore
all the executables/scripts/input keywords contained in this module will be available as if there were part of the core of the \fIQuantum Package\fP\&.
.sp
Then, to compile the new plugin, just recompile the \fIQuantum Package\fP as usual by going at the root of the \fIQuantum Package\fP directory:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
cd $QP_ROOT
ninja
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Then, if you go back to the plugin directory you just installed, you should see all the executables/scripts which have been created and
which are now available with the \fIqp_run\fP command.
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT

24
man/qp_run.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_RUN" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_RUN" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_run \- | Quantum Package >
.
@ -38,20 +38,30 @@ Command used to run a calculation.
.sp
.nf
.ft C
qp_run [\-slave] [\-help] <PROGRAM> <EZFIO_DIRECTORY>
qp_run [\-h|\-\-help] [\-p <string>|\-\-prefix=<string>] [\-s|\-\-slave] [\-\-]
PROGRAM EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
\fBPROGRAM\fP is the name of the \fIQuantum Package\fP program to be run, and \fBEZFIO_DIR\fP is
the name of the \fI\%EZFIO\fP directory containing the data.
.INDENT 0.0
.TP
.B \-help
.B \-h, \-\-help
Displays the list of available \fIQuantum Package\fP programs.
.UNINDENT
.INDENT 0.0
.TP
.B \-slave
This option needs to be set when \fBPROGRAM\fP is a slave program, to accelerate
.B \-p <string>, \-\-prefix=<string>
Prefix before running the program. This option is used to run programs like
like gdb or valgrind.
.UNINDENT
.INDENT 0.0
.TP
.B \-s, \-\-slave
This option needs to be set to run a slave job for \fBPROGRAM\fP, to accelerate
another running instance of the \fIQuantum Package\fP\&.
.UNINDENT
.SH EXAMPLE
@ -60,7 +70,9 @@ another running instance of the \fIQuantum Package\fP\&.
.sp
.nf
.ft C
qp_run FCI h2o.ezfio
qp_run fci h2o.ezfio &
srun qp_run \-\-slave fci h2o.ezfio
wait
.ft P
.fi
.UNINDENT

2
man/qp_set_frozen_core.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_SET_FROZEN_CORE" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_SET_FROZEN_CORE" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_frozen_core \- | Quantum Package >
.

2
man/qp_set_mo_class.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_SET_MO_CLASS" "1" "Jan 11, 2019" "2.0" "Quantum Package"
.TH "QP_SET_MO_CLASS" "1" "Jan 14, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_mo_class \- | Quantum Package >
.

42
ocaml/Input_determinants_by_hand.ml
View File

@ -22,6 +22,7 @@ module Determinants_by_hand : sig
val read_n_int : unit -> N_int_number.t
val update_ndet : Det_number.t -> unit
val extract_state : States_number.t -> unit
val extract_states : Range.t -> unit
end = struct
type t =
{ n_int : N_int_number.t;
@ -592,6 +593,47 @@ psi_det = %s
write new_det
;;
let extract_states range =
Printf.printf "Extracting states %s\n" (Range.to_string range);
let det =
read ()
in
let n_det, n_states =
Det_number.to_int det.n_det,
States_number.to_int det.n_states
in
Range.to_int_list range
|> List.iter ~f:(fun istate ->
if istate > n_states then
failwith "State to extract should not be greater than n_states")
;
let sorted_list =
Range.to_int_list range
|> List.sort ~compare
in
let state_shift = ref 0 in
List.iter ~f:(fun istate ->
let j =
istate - 1
in
begin
if (j>0) then
let ishift =
j*n_det
in
for i=0 to (n_det-1) do
det.psi_coef.(!state_shift+i) <- det.psi_coef.(i+ishift)
done
end;
state_shift := !state_shift + n_det
) sorted_list
;
let new_det =
{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
in
write new_det
;;
end

12
ocaml/Range.ml
View File

@ -14,6 +14,8 @@ open Sexplib.Std
type t = int list [@@deriving sexp]
let to_int_list r = r
let expand_range r =
match String_ext.lsplit2 ~on:'-' r with
| Some (s, f) ->
@ -50,6 +52,10 @@ let of_string s =
let to_string l =
"[" ^
(List.map string_of_int l
|> String.concat ",") ^ "]"
(*
let rec do_work buf symbol = function
| [] -> buf
| a::([] as t) ->
@ -58,15 +64,15 @@ let to_string l =
if (b-a = 1) then
do_work buf "-" t
else
do_work (buf^symbol^(string_of_int a)^","^(string_of_int b)) "" t
do_work (buf^symbol^","^(string_of_int b)) "" t
in
let result =
match l with
| [] ->
"[]"
| [] -> "[]"
| h::t ->
do_work ("["^(string_of_int h)) "" l in
(String.sub result 0 ((String.length result)))^"]"
*)
let test_module () =

1
ocaml/Range.mli
View File

@ -8,3 +8,4 @@ type t = int list [@@deriving sexp]
*)
val of_string : string -> t
val to_string : t -> string
val to_int_list : t -> int list

23
ocaml/qp_run.ml
View File

@ -2,7 +2,6 @@ open Qputils
(* Environment variables :
QP_PREFIX=gdb : to run gdb (or valgrind, or whatever)
QP_TASK_DEBUG=1 : debug task server
*)
@ -14,7 +13,7 @@ let print_list () =
let () =
Random.self_init ()
let run slave exe ezfio_file =
let run slave ?prefix exe ezfio_file =
(** Check availability of the ports *)
let port_number =
@ -113,8 +112,9 @@ let run slave exe ezfio_file =
(** Run executable *)
let prefix =
try (Sys.getenv "QP_PREFIX")^" " with
| Not_found -> ""
match prefix with
| Some x -> x^" "
| None -> ""
and exe =
match (List.find (fun (x,_) -> x = exe) executables) with
| (_,exe) -> exe^" "
@ -147,11 +147,12 @@ let () =
|> String.concat "\n"
) |> Command_line.set_header_doc;
[ (
's', "slave", "Required to run slave tasks in distributed environments",
[ ( 's', "slave", "Required to run slave tasks in distributed environments",
Command_line.Without_arg);
Command_line.anonymous "<EXECUTABLE>" "Name of the QP program to be run";
Command_line.anonymous "<EZFIO_FILE>" "EZFIO directory";
( 'p', "prefix", "<string> Prefix before running the program, like gdb or valgrind",
Command_line.With_arg );
Command_line.anonymous "PROGRAM" "Name of the QP program to be run";
Command_line.anonymous "EZFIO_DIR" "EZFIO directory";
]
|> Command_line.set_specs ;
@ -166,9 +167,13 @@ let () =
| _ -> true
in
let prefix =
Command_line.get "prefix"
in
(* Run the program *)
match Command_line.anon_args () with
| exe :: ezfio_file :: [] -> run slave exe ezfio_file
| exe :: ezfio_file :: [] -> run slave ?prefix exe ezfio_file
| _ -> (Command_line.help () ; failwith "Inconsistent command line")

24
qpsh
View File

@ -1,24 +0,0 @@
#!/bin/bash
export QP_ROOT=$(dirname $0)
exec bash --init-file <(cat << EOF
[[ -f \${HOME}/.bashrc ]] && source \${HOME}/.bashrc
ESC=\$(printf "\\e")
function check_ezfio() {
if [[ -d \${EZFIO_FILE} ]] ; then
printf "\\e[0;32m|\${EZFIO_FILE}>\\e[m"
else
printf "\\e[0;31m|\${EZFIO_FILE}>\\e[m"
fi
}
PS1="\${PS1%$ }\\\$(check_ezfio) \$ "
source \${QP_ROOT}/quantum_package.rc
EOF
)

10
scripts/ezfio_interface/qp_edit_template
View File

@ -169,9 +169,9 @@ let run check_only ?ndet ?state ezfio_filename =
begin
match state with
| None -> ()
| Some n ->
| Some range ->
begin
Input.Determinants_by_hand.extract_state (States_number.of_int n)
Input.Determinants_by_hand.extract_states range
end
end;
@ -273,7 +273,7 @@ let () =
[ ( 'c', "check", "Checks the input data", Command_line.Without_arg);
( 'n', "ndet", "<int> Truncate the wavefunction to the target number of determinants",
Command_line.With_arg);
( 's', "state", "<int> Pick the state as a new wavefunction", Command_line.With_arg);
( 's', "state", "<range> Extract selected states, for example \"[1,3-5]\"", Command_line.With_arg);
Command_line.anonymous "<EZFIO_FILE>" "EZFIO directory";
]
|> Command_line.set_specs ;
@ -292,8 +292,8 @@ let () =
let state =
match Command_line.get "state" with
| None -> None
| Some s -> (try Some (int_of_string s)
with _ -> failwith "[-s|--state] expects an integer")
| Some s -> (try Some (Range.of_string s)
with _ -> failwith "[-s|--state] expects a range")
in
let c =

21
scripts/ezfio_interface/qp_convert_output_to_ezfio → scripts/qp_convert_output_to_ezfio
View File

@ -1,14 +1,13 @@
#!/usr/bin/env python2
"""
convert output of gamess/GAU$$IAN to ezfio
convert output of GAMESS/GAU$$IAN to ezfio
Usage:
qp_convert_output_to_ezfio.py <file.out> [-o|--output <EZFIO_DIRECTORY>]
qp_convert_output_to_ezfio [-o EZFIO_FILE|--output=EZFIO_FILE] <file.out>
Option:
file.out is the file to check (like gamess.out)
EZFIO_DIRECTORY is the name of the produced directory
(by default is file.out.ezfio)
Options:
-o EZFIO_FILE --output=EZFIO_FILE Produced directory
by default is file.out.ezfio
"""
@ -358,10 +357,13 @@ if __name__ == '__main__':
file_ = get_full_path(arguments['<file.out>'])
if arguments["-o"]:
ezfio_file = get_full_path(arguments["<ezfio_directory>"])
if arguments["--output"]:
ezfio_file = get_full_path(arguments["--output"])
elif arguments["-o"]:
ezfio_file = get_full_path(arguments["-o"])
else:
ezfio_file = "{0}.ezfio".format(file_)
print ezfio_file
try:
res_file = getFile(file_)
@ -371,10 +373,11 @@ if __name__ == '__main__':
print file_, 'recognized as', str(res_file).split('.')[-1].split()[0]
write_ezfio(res_file, ezfio_file)
sys.stdout.flush()
if os.system("qp_run save_ortho_mos "+ezfio_file) != 0:
print """Warning: You need to run
qp_run save_ortho_mos """+ezfio_file+"""
qp run save_ortho_mos
to be sure your MOs will be orthogonal, which is not the case when
the MOs are read from output files (not enough precision in output)."""

20
scripts/qp_export_as_tgz
View File

@ -18,6 +18,8 @@ cd ${QP_ROOT}
if [[ -f quantum_package.rc \
&& -f README.md \
&& -d src \
&& -d etc \
&& -d man \
&& -d bin \
&& -d ocaml \
&& -d external \
@ -43,7 +45,7 @@ QPACKAGE_STATIC=${QP_ROOT}/quantum_package_static
function find_libs ()
{
for i in $@
for i in "$@"
do
ldd $i
done | sort | grep '/' | cut --delimiter=' ' --fields=3 | uniq
@ -61,10 +63,10 @@ echo "Creating root of static directory"
# ---------------------------------
rm --recursive --force -- "${QPACKAGE_STATIC}"
mkdir --parents -- ${QPACKAGE_STATIC}/{bin,lib,extra_lib,external}
mkdir --parents -- ${QPACKAGE_STATIC}/{bin,etc,man,lib,extra_lib,external}
if [[ $? -ne 0 ]] ;
then
echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,extra_lib,external}"
echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,etc,man,extra_lib,external}"
exit 1
fi
@ -102,6 +104,8 @@ cd ${QPACKAGE_STATIC}/bin
done
)
cp ${QP_ROOT}/bin/qpsh ${QPACKAGE_STATIC}/bin
cp --recursive -- ${QP_ROOT}/data ${QPACKAGE_STATIC}/data
for i in ${FORTRAN_EXEC}
do
@ -163,13 +167,21 @@ cp --recursive -- ${QP_ROOT}/external/Python ${QPACKAGE_STATIC}/external/
mkdir ${QPACKAGE_STATIC}/external/ezfio
cp --recursive -- ${QP_ROOT}/external/ezfio/Python ${QPACKAGE_STATIC}/external/ezfio/
cp --recursive -- ${QP_ROOT}/external/ezfio/Bash ${QPACKAGE_STATIC}/external/ezfio/
cp --recursive -- ${QP_ROOT}/man ${QPACKAGE_STATIC}/man
#
echo "Creating quantum_package.rc"
# ---------------------------
sed "s!^export QP_ROOT=.*\$!export QP_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )!" ${QP_ROOT}/quantum_package.rc.default > ${QPACKAGE_STATIC}/quantum_package.rc
cp ${QP_ROOT}/quantum_package.rc ${QPACKAGE_STATIC}/
cp ${QP_ROOT}/etc/* ${QPACKAGE_STATIC}/etc/
cat << EOF > ${QPACKAGE_STATIC}/etc/00.qp_root.rc
export QP_ROOT="\$( cd \$(dirname \\\${BASH_SOURCE}) ; cd .. ; pwd -P )"
EOF
#exit 0
#

3
scripts/qp_plugins
View File

@ -127,7 +127,6 @@ def main(arguments):
if arguments["create"]:
m_instance = ModuleHandler([QP_SRC])
print arguments
l_children = arguments["<needed_modules>"]
name = arguments["<name>"][0]
@ -226,7 +225,6 @@ def main(arguments):
for name in l_name:
print name
if name in d_local:
print "{0} Is already installed".format(name)
@ -285,7 +283,6 @@ def main(arguments):
for module in set(l_name_to_remove):
uninstall = os.path.join(QP_SRC,module,"uninstall")
print uninstall
if os.path.isfile(uninstall):
subprocess.check_call([uninstall])

187
src/cipsi/selection.irp.f
View File

@ -134,190 +134,6 @@ end
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i, j, k, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
double precision :: hij
double precision, external :: get_phase_bi, mo_two_e_integral
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer, parameter :: turn2(2) = (/2,1/)
if(h(0,sp) == 2) then
h1 = h(1, sp)
h2 = h(2, sp)
do i=1,3
puti = p(i, sp)
if(bannedOrb(puti)) cycle
p1 = p(turn3_2(1,i), sp)
p2 = p(turn3_2(2,i), sp)
hij = mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2, p1, h1, h2)
hij = hij * get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2, N_int)
do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
enddo
end do
else if(h(0,sp) == 1) then
sfix = turn2(sp)
hfix = h(1,sfix)
pfix = p(1,sfix)
hmob = h(1,sp)
do j=1,2
puti = p(j, sp)
if(bannedOrb(puti)) cycle
pmob = p(turn2(j), sp)
hij = mo_two_e_integral(pmob, pfix, hmob, hfix)
hij = hij * get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix, N_int)
do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
enddo
end do
else
puti = p(1,sp)
if(.not. bannedOrb(puti)) then
sfix = turn2(sp)
p1 = p(1,sfix)
p2 = p(2,sfix)
h1 = h(1,sfix)
h2 = h(2,sfix)
hij = (mo_two_e_integral(p1,p2,h1,h2) - mo_two_e_integral(p2,p1,h1,h2))
hij = hij * get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2, N_int)
do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
enddo
end if
end if
end
subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i, hole, p1, p2, sh, k
logical :: ok
logical, allocatable :: lbanned(:)
integer(bit_kind) :: det(N_int, 2)
double precision :: hij
double precision, external :: get_phase_bi, mo_two_e_integral
allocate (lbanned(mo_num))
lbanned = bannedOrb
sh = 1
if(h(0,2) == 1) sh = 2
hole = h(1, sh)
lbanned(p(1,sp)) = .true.
if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
!print *, "SPm1", sp, sh
p1 = p(1, sp)
if(sp == sh) then
p2 = p(2, sp)
lbanned(p2) = .true.
double precision :: hij_cache(mo_num,2)
call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
call get_mo_two_e_integrals(hole,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
do i=1,hole-1
if(lbanned(i)) cycle
hij = hij_cache(i,1)-hij_cache(i,2)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, sp, sp, i, p1, hole, p2, N_int)
do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
endif
end do
do i=hole+1,mo_num
if(lbanned(i)) cycle
hij = hij_cache(i,2)-hij_cache(i,1)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, sp, sp, hole, p1, i, p2, N_int)
do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
endif
end do
call apply_particle(mask, sp, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
do k=1,N_states
vect(k,p2) = vect(k,p2) + hij * coefs(k)
enddo
else
p2 = p(1, sh)
call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
do i=1,mo_num
if(lbanned(i)) cycle
hij = hij_cache(i,1)
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, sp, sh, i, p1, hole, p2, N_int)
do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
endif
end do
end if
deallocate(lbanned)
call apply_particle(mask, sp, p1, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
do k=1,N_states
vect(k,p1) = vect(k,p1) + hij * coefs(k)
enddo
end
subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i,k
logical :: ok
logical, allocatable :: lbanned(:)
integer(bit_kind) :: det(N_int, 2)
double precision :: hij
allocate(lbanned(mo_num))
lbanned = bannedOrb
lbanned(p(1,sp)) = .true.
do i=1,mo_num
if(lbanned(i)) cycle
call apply_particle(mask, sp, i, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
end do
deallocate(lbanned)
end
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset)
use bitmasks
@ -354,6 +170,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
rss = memory_of_int( (8*N_int+5)*N_det + N_det_alpha_unique + 4*N_int*N_det_selectors)
rss += memory_of_double(mo_num*mo_num*(N_states+1))
call check_mem(rss,irp_here)
@ -656,7 +473,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
maskInd = maskInd + 1
if(mod(maskInd, csubset) == (subset-1)) then
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle

21
src/cis/20.cis.bats
View File

@ -1,20 +1,21 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-5
test_exe cis || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_states 3
ezfio set davidson threshold_davidson 1.e-12
ezfio set mo_two_e_ints io_mo_two_e_integrals Write
qp_set_frozen_core $1
qp_run cis $1
energy1="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
energy3="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 3)"
qp set_file $1
qp edit --check
qp set determinants n_states 3
qp set davidson threshold_davidson 1.e-12
qp set mo_two_e_ints io_mo_two_e_integrals Write
qp set_frozen_core
qp run cis
energy1="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
energy3="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 3)"
eq $energy1 $2 $thresh
eq $energy2 $3 $thresh
eq $energy3 $4 $thresh

113
src/cisd/30.cisd.bats
View File

@ -1,55 +1,63 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-5
test_exe cisd || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_states 2
ezfio set davidson threshold_davidson 1.e-12
ezfio set davidson n_states_diag 24
qp_run cisd $1
energy1="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
eq $energy1 $2 $thresh
eq $energy2 $3 $thresh
qp edit --check
qp set determinants n_states 2
qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24
qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
eq $energy1 $1 $thresh
eq $energy2 $2 $thresh
}
@test "SiH2_3B1" { # 1.53842s
run sih2_3b1.ezfio -290.015949171697 -289.805036176618
qp set_file sih2_3b1.ezfio
run -290.015949171697 -289.805036176618
}
@test "HBO" { # 4.42968s
run hbo.ezfio -100.2019254455993 -99.79484127741013
qp set_file hbo.ezfio
run -100.2019254455993 -99.79484127741013
}
@test "HCO" { # 6.6077s
run hco.ezfio -113.288687359997 -113.122945162967
qp set_file hco.ezfio
run -113.288687359997 -113.122945162967
}
@test "H2O" { # 7.0651s
run h2o.ezfio -76.22975602077072 -75.80609108747208
qp set_file h2o.ezfio
run -76.22975602077072 -75.80609108747208
}
@test "H2S" { # 7.42152s
run h2s.ezfio -398.853701416768 -398.519020035337
qp set_file h2s.ezfio
run -398.853701416768 -398.519020035337
}
@test "N2H4" { # 15.8394s
qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
run n2h4.ezfio -111.366247464687 -110.990795989548
qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run -111.366247464687 -110.990795989548
}
@test "H2O2" { # 16.3164s
qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
run h2o2.ezfio -151.003775695363 -150.650247854914
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.003775695363 -150.650247854914
}
@test "OH" { # 18.2159s
run oh.ezfio -75.6087472926588 -75.5370393736601
qp set_file oh.ezfio
run -75.6087472926588 -75.5370393736601
}
@ -58,86 +66,101 @@ function run() {
@test "CH4" { # 19.821s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
run ch4.ezfio -40.2403962667047 -39.8433221754964
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run -40.2403962667047 -39.8433221754964
}
@test "SiH3" { # 20.2202s
[[ -n $TRAVIS ]] && skip
run sih3.ezfio -5.57096611856522 -5.30950347928823
qp set_file sih3.ezfio
run -5.57096611856522 -5.30950347928823
}
@test "NH3" { # 20.6771s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
run nh3.ezfio -56.2447484835843 -55.9521689975716
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.2447484835843 -55.9521689975716
}
@test "DHNO" { # 24.7077s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
run dhno.ezfio -130.458814562403 -130.356308303681
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.458814562403 -130.356308303681
}
@test "H3COH" { # 24.7248s
[[ -n $TRAVIS ]] && skip
run h3coh.ezfio -115.204958752377 -114.755913828245
qp set_file h3coh.ezfio
run -115.204958752377 -114.755913828245
}
@test "[Cu(NH3)4]2+" { # 29.9956s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
run cu_nh3_4_2plus.ezfio -1862.98659549315 -1862.68813764356
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98684406958 -1862.68818035746
}
@test "ClF" { # 30.3225s
[[ -n $TRAVIS ]] && skip
run clf.ezfio -559.162476603880 -558.792395927088
qp set_file clf.ezfio
run -559.162476603880 -558.792395927088
}
@test "C2H2" { # 35.3324s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
run c2h2.ezfio -12.3566731164213 -11.9495394759914
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3566731164213 -11.9495394759914
}
@test "ClO" { # 37.6949s
[[ -n $TRAVIS ]] && skip
run clo.ezfio -534.5404021326773 -534.3818725793897
qp set_file clo.ezfio
run -534.5404021326773 -534.3818725793897
}
@test "F2" { # 45.2078s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
run f2.ezfio -199.056829527539 -198.731828008346
qp set_file f2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]"
run -199.056829527539 -198.731828008346
}
@test "SO2" { # 47.6922s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
run so2.ezfio -41.5746738710350 -41.3800467740750
qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738710350 -41.3800467740750
}
@test "SO" { # 51.2476s
[[ -n $TRAVIS ]] && skip
run so.ezfio -26.0131812819785 -25.7053111980226
qp set_file so.ezfio
run -26.0131812819785 -25.7053111980226
}
@test "CO2" { # 95.3736s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
run co2.ezfio -187.959378390998 -187.432502050556
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.959378390998 -187.432502050556
}
@test "N2" { # 133.1814
[[ -n $TRAVIS ]] && skip
qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
run n2.ezfio -109.275693633982 -108.757794570948
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.275693633982 -108.757794570948
}
@test "HCN" { # 133.8696s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
run hcn.ezfio -93.0776334511721 -92.6684633795506
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run -93.0776334511721 -92.6684633795506
}

125
src/davidson/u0_h_u0.irp.f
View File

@ -138,10 +138,18 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
integer*8 :: k8
logical :: compute_singles
integer*8 :: last_found, left, right, right_max
double precision :: rss, mem, ratio
!TODO
compute_singles = .True.
! call resident_memory(rss)
! mem = dble(singles_beta_csc_size) / 1024.d0**3
!
! compute_singles = (mem+rss > qp_max_mem)
!
! if (.not.compute_singles) then
! provide singles_beta_csc
! endif
compute_singles=.True.
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab))
@ -154,7 +162,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! -------------------------------------------------
PROVIDE N_int nthreads_davidson
!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
!$OMP PARALLEL DEFAULT(SHARED) NUM_THREADS(nthreads_davidson) &
!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
!$OMP psi_bilinear_matrix_columns, &
!$OMP psi_det_alpha_unique, psi_det_beta_unique, &
@ -166,13 +174,15 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
!$OMP psi_bilinear_matrix_columns_loc, &
!$OMP psi_bilinear_matrix_transp_rows_loc, &
!$OMP istart, iend, istep, irp_here, v_t, s_t, &
!$OMP ishift, idx0, u_t, maxab, compute_singles) &
!$OMP ishift, idx0, u_t, maxab, compute_singles, &
!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
!$OMP singles_beta_csc,singles_beta_csc_idx) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
!$OMP lcol, lrow, l_a, l_b, &
!$OMP buffer, doubles, n_doubles, &
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
!$OMP singles_a, n_singles_a, singles_b, &
!$OMP n_singles_b, k8)
!$OMP singles_a, n_singles_a, singles_b, ratio, &
!$OMP n_singles_b, k8, last_found,left,right,right_max)
! Alpha/Beta double excitations
! =============================
@ -201,12 +211,19 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
if (kcol /= kcol_prev) then
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
if (compute_singles) then
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
call get_all_spin_singles_$N_int( &
psi_det_beta_unique, idx0, &
tmp_det(1,2), N_det_beta_unique, &
singles_b, n_singles_b)
else
n_singles_b = 0
!DIR$ LOOP COUNT avg(1000)
do k8=singles_beta_csc_idx(kcol),singles_beta_csc_idx(kcol+1)-1
n_singles_b = n_singles_b+1
singles_b(n_singles_b) = singles_beta_csc(k8)
enddo
endif
endif
kcol_prev = kcol
@ -214,15 +231,20 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! Loop over singly excited beta columns
! -------------------------------------
!DIR$ LOOP COUNT avg(1000)
do i=1,n_singles_b
lcol = singles_b(i)
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
l_a = psi_bilinear_matrix_columns_loc(lcol)
ASSERT (l_a <= N_det)
!---
! if (compute_singles) then
if (compute_singles) then
l_a = psi_bilinear_matrix_columns_loc(lcol)
ASSERT (l_a <= N_det)
!DIR$ UNROLL(8)
!DIR$ LOOP COUNT avg(50000)
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
@ -238,11 +260,75 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
call get_all_spin_singles_$N_int( &
buffer, idx, tmp_det(1,1), j, &
singles_a, n_singles_a )
endif
!-----
! else
!
! ! Search for singles
!
!call cpu_time(time0)
! ! Right boundary
! l_a = psi_bilinear_matrix_columns_loc(lcol+1)-1
! ASSERT (l_a <= N_det)
! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
! lrow = psi_bilinear_matrix_rows(l_a)
! ASSERT (lrow <= N_det_alpha_unique)
!
! left = singles_alpha_csc_idx(krow)
! right_max = -1_8
! right = singles_alpha_csc_idx(krow+1)
! do while (right-left>0_8)
! k8 = shiftr(right+left,1)
! if (singles_alpha_csc(k8) > lrow) then
! right = k8
! else if (singles_alpha_csc(k8) < lrow) then
! left = k8 + 1_8
! else
! right_max = k8+1_8
! exit
! endif
! enddo
! if (right_max > 0_8) exit
! l_a = l_a-1
! enddo
! if (right_max < 0_8) right_max = singles_alpha_csc_idx(krow)
!
! ! Search
! n_singles_a = 0
! l_a = psi_bilinear_matrix_columns_loc(lcol)
! ASSERT (l_a <= N_det)
!
! last_found = singles_alpha_csc_idx(krow)
! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
! lrow = psi_bilinear_matrix_rows(l_a)
! ASSERT (lrow <= N_det_alpha_unique)
!
! left = last_found
! right = right_max
! do while (right-left>0_8)
! k8 = shiftr(right+left,1)
! if (singles_alpha_csc(k8) > lrow) then
! right = k8
! else if (singles_alpha_csc(k8) < lrow) then
! left = k8 + 1_8
! else
! n_singles_a += 1
! singles_a(n_singles_a) = l_a
! last_found = k8+1_8
! exit
! endif
! enddo
! l_a = l_a+1
! enddo
! j = j-1
!
! endif
!-----
! Loop over alpha singles
! -----------------------
!DIR$ LOOP COUNT avg(1000)
do k = 1,n_singles_a
l_a = singles_a(k)
ASSERT (l_a <= N_det)
@ -253,9 +339,10 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
call get_s2(tmp_det,tmp_det2,$N_int,sij)
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
enddo
enddo
@ -295,6 +382,8 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! Loop inside the beta column to gather all the connected alphas
lcol = psi_bilinear_matrix_columns(k_a)
l_a = psi_bilinear_matrix_columns_loc(lcol)
!DIR$ LOOP COUNT avg(200000)
do i=1,N_det_alpha_unique
if (l_a > N_det) exit
lcol = psi_bilinear_matrix_columns(l_a)
@ -316,6 +405,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! ----------------------------------
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
!DIR$ LOOP COUNT avg(1000)
do i=1,n_singles_a
l_a = singles_a(i)
ASSERT (l_a <= N_det)
@ -326,6 +416,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, hij)
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! single => sij = 0
@ -336,6 +427,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! Compute Hij for all alpha doubles
! ----------------------------------
!DIR$ LOOP COUNT avg(50000)
do i=1,n_doubles
l_a = doubles(i)
ASSERT (l_a <= N_det)
@ -344,6 +436,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
ASSERT (lrow <= N_det_alpha_unique)
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! same spin => sij = 0
@ -375,6 +468,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! Loop inside the alpha row to gather all the connected betas
lrow = psi_bilinear_matrix_transp_rows(k_b)
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
!DIR$ LOOP COUNT avg(200000)
do i=1,N_det_beta_unique
if (l_b > N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l_b)
@ -396,6 +490,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! ----------------------------------
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
!DIR$ LOOP COUNT avg(1000)
do i=1,n_singles_b
l_b = singles_b(i)
ASSERT (l_b <= N_det)
@ -407,6 +502,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, hij)
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det)
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! single => sij = 0
@ -416,6 +512,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! Compute Hij for all beta doubles
! ----------------------------------
!DIR$ LOOP COUNT avg(50000)
do i=1,n_doubles
l_b = doubles(i)
ASSERT (l_b <= N_det)
@ -427,6 +524,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det)
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! same spin => sij = 0
@ -454,6 +552,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
hij = diag_H_mat_elem(tmp_det,$N_int)
sij = diag_S_mat_elem(tmp_det,$N_int)
!DIR$ LOOP COUNT AVG(4)
do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)

143
src/determinants/spindeterminants.irp.f
View File

@ -135,33 +135,6 @@ BEGIN_TEMPLATE
END_PROVIDER
BEGIN_PROVIDER [ integer, n_singles_max_$alpha ]
implicit none
BEGIN_DOC
! Maximum number of single excitations with the $\\$alpha$ spin
END_DOC
n_singles_max_$alpha = elec_$alpha_num * (mo_num - elec_$alpha_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_det_$alpha_unique_singles, (n_singles_max_$alpha,N_det_$alpha_unique) ]
implicit none
BEGIN_DOC
! For each unique spin-determinant, the list of indices of spin-determinant that
! are singly excited.
END_DOC
integer :: i
integer, allocatable :: idx0(:)
allocate( idx0(N_det_$alpha_unique) )
call get_all_spin_singles_$N_int( &
psi_det_beta_unique, idx0, &
tmp_det(1,2), N_det_beta_unique, &
singles_b, n_singles_b)
endif
END_PROVIDER
SUBST [ alpha ]
@ -176,7 +149,7 @@ END_TEMPLATE
integer function get_index_in_psi_det_alpha_unique(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_det_alpha_unique`` array
! Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array
END_DOC
implicit none
@ -257,7 +230,7 @@ end
integer function get_index_in_psi_det_beta_unique(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_det_beta_unique`` array
! Returns the index of the determinant in the :c:data:`psi_det_beta_unique` array
END_DOC
implicit none
@ -493,7 +466,7 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_reverse , (N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! Order which allows to go from ``psi_bilinear_matrix`` to ``psi_det``
! Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det`
END_DOC
integer :: k
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k)
@ -516,7 +489,7 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1)
!
! Rows are $\alpha$ determinants and columns are $\beta$.
!
! Order refers to ``psi_det``
! Order refers to :c:data:`psi_det`
END_DOC
integer :: i,j,k, l
@ -548,7 +521,7 @@ END_PROVIDER
use bitmasks
implicit none
BEGIN_DOC
! Transpose of ``psi_bilinear_matrix``
! Transpose of :c:data:`psi_bilinear_matrix`
!
! $D_\beta^\dagger.C^\dagger.D_\alpha$
!
@ -609,7 +582,7 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_uniq
use bitmasks
implicit none
BEGIN_DOC
! Location of the columns in the ``psi_bilinear_matrix``
! Location of the columns in the :c:data:`psi_bilinear_matrix`
END_DOC
integer :: i,j,k, l
@ -635,8 +608,8 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! Order which allows to go from ``psi_bilinear_matrix_order_transp`` to
! ``psi_bilinear_matrix``
! Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to
! :c:data:`psi_bilinear_matrix`
END_DOC
integer :: k
psi_bilinear_matrix_order_transp_reverse = -1
@ -757,7 +730,7 @@ subroutine generate_all_alpha_beta_det_products
!$OMP PRIVATE(i,j,k,l,tmp_det,iproc)
!$ iproc = omp_get_thread_num()
allocate (tmp_det(N_int,2,N_det_alpha_unique))
!$OMP DO SCHEDULE(static,1)
!$OMP DO SCHEDULE(static,8)
do j=1,N_det_beta_unique
l = 1
do i=1,N_det_alpha_unique
@ -789,9 +762,7 @@ subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buf
! Returns the indices of all the single and double excitations in the list of
! unique $\alpha$ determinants.
!
! ..warning::
!
! The buffer is transposed.
! Warning: The buffer is transposed.
!
END_DOC
integer, intent(in) :: Nint, size_buffer, idx(size_buffer)
@ -887,7 +858,8 @@ end
subroutine copy_psi_bilinear_to_psi(psi, isize)
implicit none
BEGIN_DOC
! Overwrites ``psi_det`` and ``psi_coef`` with the wave function in bilinear order
! Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function
! in bilinear order
END_DOC
integer, intent(in) :: isize
integer(bit_kind), intent(out) :: psi(N_int,2,isize)
@ -900,19 +872,14 @@ subroutine copy_psi_bilinear_to_psi(psi, isize)
enddo
end
BEGIN_PROVIDER [ integer, singles_alpha_size ]
implicit none
BEGIN_DOC
! Dimension of the ``singles_alpha`` array
END_DOC
singles_alpha_size = elec_alpha_num * (mo_num - elec_alpha_num)
END_PROVIDER
BEGIN_PROVIDER [ integer*8, singles_alpha_csc_idx, (N_det_alpha_unique+1) ]
&BEGIN_PROVIDER [ integer*8, singles_alpha_csc_size ]
implicit none
BEGIN_DOC
! Dimension of the ``singles_alpha`` array
! singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
!
! singles_alpha_csc_idx : Index where the single excitations of determinant i start
END_DOC
integer :: i,j
integer, allocatable :: idx0(:), s(:)
@ -924,10 +891,10 @@ END_PROVIDER
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(N_det_alpha_unique, psi_det_alpha_unique, &
!$OMP idx0, N_int, singles_alpha_csc, &
!$OMP singles_alpha_size, singles_alpha_csc_idx) &
!$OMP elec_alpha_num, mo_num, singles_alpha_csc_idx) &
!$OMP PRIVATE(i,s,j)
allocate (s(singles_alpha_size))
!$OMP DO SCHEDULE(static,1)
allocate (s(elec_alpha_num * (mo_num-elec_alpha_num) ))
!$OMP DO SCHEDULE(static,64)
do i=1, N_det_alpha_unique
call get_all_spin_singles( &
psi_det_alpha_unique, idx0, psi_det_alpha_unique(1,i), N_int,&
@ -950,7 +917,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer, singles_alpha_csc, (singles_alpha_csc_size) ]
implicit none
BEGIN_DOC
! Dimension of the singles_alpha array
! Indices of all single excitations
END_DOC
integer :: i, k
integer, allocatable :: idx0(:)
@ -977,6 +944,78 @@ END_PROVIDER
BEGIN_PROVIDER [ integer*8, singles_beta_csc_idx, (N_det_beta_unique+1) ]
&BEGIN_PROVIDER [ integer*8, singles_beta_csc_size ]
implicit none
BEGIN_DOC
! singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
!
! singles_beta_csc_idx : Index where the single excitations of determinant i start
END_DOC
integer :: i,j
integer, allocatable :: idx0(:), s(:)
allocate (idx0(N_det_beta_unique))
do i=1, N_det_beta_unique
idx0(i) = i
enddo
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(N_det_beta_unique, psi_det_beta_unique, &
!$OMP idx0, N_int, singles_beta_csc, &
!$OMP elec_beta_num, mo_num, singles_beta_csc_idx) &
!$OMP PRIVATE(i,s,j)
allocate (s(elec_beta_num*(mo_num-elec_beta_num)))
!$OMP DO SCHEDULE(static,1)
do i=1, N_det_beta_unique
call get_all_spin_singles( &
psi_det_beta_unique, idx0, psi_det_beta_unique(1,i), N_int,&
N_det_beta_unique, s, j)
singles_beta_csc_idx(i+1) = int(j,8)
enddo
!$OMP END DO
deallocate(s)
!$OMP END PARALLEL
deallocate(idx0)
singles_beta_csc_idx(1) = 1_8
do i=2, N_det_beta_unique+1
singles_beta_csc_idx(i) = singles_beta_csc_idx(i) + singles_beta_csc_idx(i-1)
enddo
singles_beta_csc_size = singles_beta_csc_idx(N_det_beta_unique+1)
END_PROVIDER
BEGIN_PROVIDER [ integer, singles_beta_csc, (singles_beta_csc_size) ]
implicit none
BEGIN_DOC
! Indices of all single excitations
END_DOC
integer :: i, k
integer, allocatable :: idx0(:)
allocate (idx0(N_det_beta_unique))
do i=1, N_det_beta_unique
idx0(i) = i
enddo
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP SHARED(N_det_beta_unique, psi_det_beta_unique, &
!$OMP idx0, N_int, singles_beta_csc, singles_beta_csc_idx)&
!$OMP PRIVATE(i,k) SCHEDULE(static,64)
do i=1, N_det_beta_unique
call get_all_spin_singles( &
psi_det_beta_unique, idx0, psi_det_beta_unique(1,i), N_int,&
N_det_beta_unique, singles_beta_csc(singles_beta_csc_idx(i)),&
k)
enddo
!$OMP END PARALLEL DO
deallocate(idx0)
END_PROVIDER
subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
use bitmasks
implicit none

13
src/ezfio_files/00.create.bats
View File

@ -1,6 +1,7 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run {
local INPUT=$1
@ -14,12 +15,12 @@ function run {
fi
cp ${QP_ROOT}/tests/input/$INPUT .
rm -rf $EZ
qp_create_ezfio_from_xyz \
$INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
qp_edit -c $EZ
ezfio set_file $EZ
ezfio set scf_utils thresh_scf 1.e-12
ezfio set ao_two_e_ints io_ao_two_e_integrals "Write"
qp create_ezfio_from_xyz \
$INPUT --basis="$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
qp edit --check
qp set scf_utils thresh_scf 1.e-12
qp set ao_two_e_ints io_ao_two_e_integrals "Write"
qp set mo_two_e_ints io_mo_two_e_integrals "Write"
}

12
src/ezfio_files/01.convert.bats
View File

@ -1,16 +1,16 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run {
local INPUT=$1
local EZ=$2
cp ${QP_ROOT}/tests/input/$INPUT .
qp_convert_output_to_ezfio $INPUT -o $EZ
qp_edit -c $EZ
ezfio set_file $EZ
ezfio set scf_utils thresh_scf 1.e-12
echo "Write" > ${EZ}/ao_two_e_ints/io_ao_two_e_integrals
qp convert_output_to_ezfio $INPUT -o $EZ
qp set_file $EZ
qp edit --check
qp set scf_utils thresh_scf 1.e-12
}
@test "HBO GAMESS" {
@ -23,5 +23,5 @@ function run {
@test "[Cu(NH3)4]2+ GAMESS" {
run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
ezfio set scf_utils thresh_scf 1.e-10
qp set scf_utils thresh_scf 1.e-10
}

111
src/fci/40.fci.bats
View File

@ -1,140 +1,163 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=$3
thresh=$2
test_exe fci || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_det_max 8000
ezfio set determinants n_states 1
ezfio set davidson threshold_davidson 1.e-10
ezfio set davidson n_states_diag 8
qp_run fci $1
qp edit --check
qp set determinants n_det_max 8000
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 8
qp run fci
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $2 $thresh
eq $energy1 $1 $thresh
}
@test "NH3" { # 10.6657s
qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
run nh3.ezfio -56.2447484821590 1.e-5
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.2447484821590 1.e-5
}
@test "DHNO" { # 11.4721s
qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
run dhno.ezfio -130.45902272485 1.e-5
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.45902272485 1.e-5
}
@test "HCO" { # 12.2868s
run hco.ezfio -113.297580169167 1.444e-05
qp set_file hco.ezfio
run -113.297580169167 1.444e-05
}
@test "H2O2" { # 12.9214s
qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
run h2o2.ezfio -151.004593814816 0.00011948
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.004593814816 0.00011948
}
@test "HBO" { # 13.3144s
run hbo.ezfio -100.213113590746 1.36e-05
qp set_file hbo.ezfio
run -100.213113590746 1.36e-05
}
@test "H2O" { # 11.3727s
run h2o.ezfio -76.2358876720796 1.988e-05
qp set_file h2o.ezfio
run -76.2358876720796 1.988e-05
}
@test "ClO" { # 13.3755s
run clo.ezfio -534.545851735243 0.00019344
qp set_file clo.ezfio
run -534.545851735243 0.00019344
}
@test "SO" { # 13.4952s
run so.ezfio -26.0118045926651 0.00014494
qp set_file so.ezfio
run -26.0118045926651 0.00014494
}
@test "H2S" { # 13.6745s
[[ -n $TRAVIS ]] && skip
run h2s.ezfio -398.859198067009 8.46e-06
qp set_file h2s.ezfio
run -398.859198067009 8.46e-06
}
@test "OH" { # 13.865s
[[ -n $TRAVIS ]] && skip
run oh.ezfio -75.6120973654659 1.744e-05
qp set_file oh.ezfio
run -75.6120973654659 1.744e-05
}
@test "SiH2_3B1" { # 13.938ss
[[ -n $TRAVIS ]] && skip
run sih2_3b1.ezfio -290.017547995946 1.e-5
qp set_file sih2_3b1.ezfio
run -290.017547995946 1.e-5
}
@test "H3COH" { # 14.7299s
[[ -n $TRAVIS ]] && skip
run h3coh.ezfio -115.200348295051 0.00018132
qp set_file h3coh.ezfio
run -115.200348295051 0.00018132
}
@test "SiH3" { # 15.99s
[[ -n $TRAVIS ]] && skip
run sih3.ezfio -5.57259338826877 1.116e-05
qp set_file sih3.ezfio
run -5.57259338826877 1.116e-05
}
@test "CH4" { # 16.1612s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
run ch4.ezfio -40.2410273920655 3.02e-06
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run -40.2410273920655 3.02e-06
}
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
run clf.ezfio -559.171627972338 0.00021062
qp set_file clf.ezfio
run -559.171627972338 0.00021062
}
@test "SO2" { # 17.5645s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
run so2.ezfio -41.5746738710646 1.e-5
qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738710646 1.e-5
}
@test "C2H2" { # 17.6827s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
run c2h2.ezfio -12.3681909988587 9.402e-05
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3681909988587 9.402e-05
}
@test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
run n2.ezfio -109.291407960731 0.00010052
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.291407960731 0.00010052
}
@test "N2H4" { # 18.5006s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
run n2h4.ezfio -111.367266319251 0.00010255
qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run -111.367266319251 0.00010255
}
@test "CO2" { # 21.1748s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
run co2.ezfio -187.968251806361 0.00028902
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.968251806361 0.00028902
}
@test "F2" { # 21.331s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
run f2.ezfio -199.068698950474 0.00014534
qp set_file f2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]"
run -199.068698950474 0.00014534
}
@test "[Cu(NH3)4]2+" { # 25.0417s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
run cu_nh3_4_2plus.ezfio -1862.98632761077 5.e-07
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98632761077 5.e-07
}
@test "HCN" { # 20.3273s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
run hcn.ezfio -93.0774580352237 0.00016522
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run -93.0774580352237 0.00016522
}

15
src/hartree_fock/10.hf.bats
View File

@ -1,15 +1,16 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-8
test_exe scf || skip
qp_edit -c $1
ezfio set_file $1
qp_run scf $1
qp_set_frozen_core $1
qp set_file $1
qp edit --check
qp run scf
qp set_frozen_core
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
}
@ -20,7 +21,7 @@ function run() {
}
@test "SO" { # 0.539000
run so.ezfio -25.7175126082701
run so.ezfio -25.7175263371942
}
@test "HCO" { # 0.636700
@ -102,8 +103,8 @@ function run() {
@test "[Cu(NH3)4]2+" { # 59.610100
[[ -n $TRAVIS ]] && skip
ezfio set_file cu_nh3_4_2plus.ezfio
ezfio set scf_utils thresh_scf 1.e-10
qp set_file cu_nh3_4_2plus.ezfio
qp set scf_utils thresh_scf 1.e-10
run cu_nh3_4_2plus.ezfio -1862.97590388214
}

17
src/kohn_sham_rs/61.rsks.bats
View File

@ -1,19 +1,20 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-8
qp_edit -c $1
functional=$2
ezfio set_file $1
ezfio set scf_utils thresh_scf 1.e-10
ezfio set dft_keywords exchange_functional $functional
ezfio set dft_keywords correlation_functional $functional
ezfio set ao_two_e_erf_ints mu_erf 0.5
ezfio set becke_numerical_grid grid_type_sgn 1
qp_run rs_ks_scf $1
qp set_file $1
qp edit --check
qp set scf_utils thresh_scf 1.e-10
qp set dft_keywords exchange_functional $functional
qp set dft_keywords correlation_functional $functional
qp set ao_two_e_erf_ints mu_erf 0.5
qp set becke_numerical_grid grid_type_sgn 1
qp run rs_ks_scf
energy="$(ezfio get kohn_sham_rs energy)"
eq $energy $3 $thresh
}

4
src/tools/print_e_conv.irp.f
View File

@ -7,11 +7,11 @@ program print_e_conv
!
! * a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
!
! * for istate > 1, a file EZFIO.$istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
! * for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
END_DOC
provide ezfio_filename
call routine
call routine_e_conv
end
subroutine routine_e_conv

2
src/tools/save_one_e_dm.irp.f
View File

@ -11,7 +11,7 @@ program save_one_e_dm
END_DOC
read_wf = .True.
touch read_wf
call routine
call routine_save_one_e_dm
end

46
src/utils/map_module.f90
View File

@ -549,13 +549,13 @@ subroutine cache_map_get_interval(map, key, value, ibegin, iend, idx)
double precision, pointer :: v(:)
integer :: i
! call search_key_big_interval(key,map%key, map%n_elements, idx, ibegin, iend)
call search_key_value_big_interval(key, value, map%key, map%value, map%n_elements, idx, ibegin, iend)
! if (idx > 0) then
! value = v(idx)
! else
! value = 0._integral_kind
! endif
call search_key_big_interval(key,map%key, map%n_elements, idx, ibegin, iend)
if (idx > 0) then
value = map%value(idx)
else
value = 0._integral_kind
endif
! call search_key_value_big_interval(key, value, map%key, map%value, map%n_elements, idx, ibegin, iend)
end
@ -665,7 +665,7 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
istep = shiftr(iend-ibegin,1)
idx = ibegin + istep
do while (istep > 64)
do while (istep > 4)
idx = ibegin + istep
! TODO : Cache misses
if (cache_key < X(idx)) then
@ -703,17 +703,17 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
endif
enddo
idx = ibegin
if (min(iend_in,sze) > ibegin+64) then
iend = ibegin+64
if (min(iend_in,sze) > ibegin+4) then
iend = ibegin+4
!DIR$ LOOP COUNT MAX(4)
do while (cache_key > X(idx))
idx = idx+1
end do
else
!DIR$ LOOP COUNT MAX(4)
do while (cache_key > X(idx))
idx = idx+1
if (idx /= iend) then
cycle
else
if (idx == iend) then
exit
endif
end do
@ -771,10 +771,11 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
iend = min(iend_in,sze)
if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then
istep = shiftr(iend-ibegin,1)
istep = shiftr(iend+ibegin,1)
idx = ibegin + istep
do while (istep > 64)
do while (istep > 4)
idx = ibegin + istep
! TODO : Cache misses
if (cache_key < X(idx)) then
iend = idx
istep = shiftr(idx-ibegin,1)
@ -813,20 +814,17 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
endif
enddo
idx = ibegin
value = Y(idx)
if (min(iend_in,sze) > ibegin+64) then
iend = ibegin+64
if (min(iend_in,sze) > ibegin+4) then
iend = ibegin+4
!DIR$ LOOP COUNT MAX(4)
do while (cache_key > X(idx))
idx = idx+1
value = Y(idx)
end do
else
!DIR$ LOOP COUNT MAX(4)
do while (cache_key > X(idx))
idx = idx+1
value = Y(idx)
if (idx /= iend) then
cycle
else
if (idx == iend) then
exit
endif
end do
@ -834,6 +832,8 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
if (cache_key /= X(idx)) then
idx = 1-idx
value = 0.d0
else
value = Y(idx)
endif
return