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Epic merge for the doc...

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This commit is contained in:
Thomas Applencourt 2015-07-16 15:44:51 +02:00
commit 99444757b1
68 changed files with 880 additions and 661 deletions
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4
config/ifort.cfg
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@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g
FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
# Debugging flags
#################

4
configure vendored
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@ -17,9 +17,11 @@ Options:
who contains a binary, than you can compile then
individualy if you want
Example:
Examples:
./configure config/gfortran.cfg --production
./configure config/ifort.cfg --development
"""

8
ocaml/.gitignore vendored
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@ -38,12 +38,12 @@ qp_print
qp_run
qp_set_ddci
qp_set_mo_class
Input_pseudo.ml
Input_integrals_bielec.ml
Input_hartree_fock.ml
Input_perturbation.ml
Input_determinants.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml
Input_perturbation.ml
Input_properties.ml
Input_pseudo.ml
qp_edit.ml
qp_edit
qp_edit.native

34
plugins/Alavi/.gitignore vendored
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@ -1,23 +1,23 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Makefile
Makefile.depend
Nuclei
Integrals_Bielec
Pseudo
Utils
alavi_graph
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

48
plugins/CAS_SD/.gitignore vendored
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@ -1,30 +1,30 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
Generators_CAS
Hartree_Fock
IRPF90_man
irpf90_entities
tags
irpf90.make
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Bitmask
Generators_CAS
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Perturbation
Properties
cas_sd_selected
Pseudo
Selectors_full
Utils
cas_sd
cas_sd_selected
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

6
plugins/CAS_SD/H_apply.irp.f
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@ -5,6 +5,12 @@ from generate_h_apply import *
s = H_apply("CAS_SD")
print s
s = H_apply("CAS_SD_selected_no_skip")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
print s
s = H_apply("CAS_SD_selected")
s.set_selection_pt2("epstein_nesbet_2x2")
print s

35
plugins/CAS_SD/README.rst
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@ -17,52 +17,69 @@ Documentation
Undocumented
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L408>`_
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L408>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1>`_
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L264>`_
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L264>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1848>`_
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2586>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1362>`_
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2100>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1666>`_
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2404>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1116>`_
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1854>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L596>`_
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1334>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L920>`_
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1658>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1116>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L596>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L920>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

31
plugins/CAS_SD/cas_sd.irp.f
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@ -9,6 +9,7 @@ program full_ci
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
PROVIDE N_det_cas
N_det_old = 0
pt2 = 1.d0
@ -52,7 +53,7 @@ program full_ci
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_cas_sd_energy(CI_energy)
call ezfio_set_cas_sd_energy(CI_energy(1))
if (abort_all) then
exit
endif
@ -60,16 +61,34 @@ program full_ci
exit
endif
enddo
call diagonalize_CI
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = 1.d0
threshold_generators = 0.999d0
call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
endif
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_generators
do i=1,min(N_det_generators,10)
do k=i,N_det_generators
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
print *, 'CAS determinants : ', N_det_cas
do i=1,min(N_det_cas,10)
do k=i,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)
enddo
call debug_det(psi_det_generators(1,1,i),N_int)
call debug_det(psi_cas(1,1,i),N_int)
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max

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40
plugins/CID/.gitignore vendored
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@ -1,28 +1,28 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Selectors_full
Utils
Pseudo
.ninja_log
AO_Basis
Bitmask
SingleRefMethod
Determinants
Electrons
MOGuess
Nuclei
Ezfio_files
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Pseudo
Selectors_full
SingleRefMethod
Utils
cid
cid_lapack
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

46
plugins/CID_SC2_selected/.gitignore vendored
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@ -1,31 +1,31 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
CID
CID_selected
Determinants
Electrons
Ezfio_files
Hartree_Fock
IRPF90_man
irpf90_entities
tags
irpf90.make
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Nuclei
Perturbation
Determinants
Integrals_Monoelec
MO_Basis
Properties
Pseudo
Selectors_full
SingleRefMethod
Utils
CID
Pseudo
Properties
Bitmask
AO_Basis
Electrons
MOGuess
CID_selected
Nuclei
Hartree_Fock
Integrals_Bielec
cid_sc2_selection
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

46
plugins/CID_selected/.gitignore vendored
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@ -1,30 +1,30 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
CID
Pseudo
.ninja_log
AO_Basis
Bitmask
SingleRefMethod
CID
Determinants
Electrons
MOGuess
Nuclei
Ezfio_files
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_full
SingleRefMethod
Utils
cid_selection
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

42
plugins/CIS/.gitignore vendored
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@ -1,28 +1,28 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Selectors_full
Utils
Pseudo
.ninja_log
AO_Basis
Bitmask
SingleRefMethod
Determinants
Electrons
MOGuess
Nuclei
Ezfio_files
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
super_ci
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Pseudo
Selectors_full
SingleRefMethod
Utils
cis
ezfio_interface.irp.f
irpf90.make
irpf90_entities
super_ci
tags

42
plugins/CISD/.gitignore vendored
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@ -1,28 +1,28 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Selectors_full
Utils
Pseudo
.ninja_log
AO_Basis
Bitmask
SingleRefMethod
Determinants
Electrons
MOGuess
Nuclei
Ezfio_files
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
cisd_lapack
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Pseudo
Selectors_full
SingleRefMethod
Utils
cisd
cisd_lapack
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

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46
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@ -1,31 +1,31 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
CISD
CISD_selected
Determinants
Electrons
Ezfio_files
Hartree_Fock
IRPF90_man
irpf90_entities
tags
irpf90.make
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Nuclei
Perturbation
Determinants
Integrals_Monoelec
MO_Basis
Properties
Pseudo
Selectors_full
SingleRefMethod
Utils
Pseudo
Properties
Bitmask
AO_Basis
Electrons
CISD_selected
MOGuess
CISD
Nuclei
Hartree_Fock
Integrals_Bielec
cisd_sc2_selection
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

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@ -1,30 +1,30 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
.ninja_log
AO_Basis
Bitmask
SingleRefMethod
Electrons
MOGuess
CISD
Nuclei
Determinants
Electrons
Ezfio_files
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_full
SingleRefMethod
Utils
cisd_selection
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

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plugins/Casino/.gitignore vendored
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@ -1,23 +1,23 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Makefile
Makefile.depend
Nuclei
Integrals_Bielec
Pseudo
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
save_for_casino
tags

46
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@ -1,29 +1,29 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
Generators_CAS
Hartree_Fock
IRPF90_man
irpf90_entities
tags
irpf90.make
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Bitmask
Generators_CAS
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Perturbation
Properties
Pseudo
Selectors_full
Utils
ddci
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

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@ -1,32 +1,32 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
Generators_full
Hartree_Fock
IRPF90_man
irpf90_entities
tags
irpf90.make
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Generators_full
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Perturbation
Properties
target_pt2
Pseudo
Selectors_full
Utils
ezfio_interface.irp.f
full_ci
var_pt2_ratio
full_ci_no_skip
irpf90.make
irpf90_entities
tags
target_pt2
var_pt2_ratio

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plugins/Generators_full/README.rst
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@ -43,7 +43,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.pdf
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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38
plugins/Hartree_Fock/.gitignore vendored
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@ -1,24 +1,24 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Electrons
Ezfio_files
Huckel_guess
IRPF90_man
irpf90_entities
tags
irpf90.make
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Integrals_Monoelec
MO_Basis
Integrals_Bielec
Pseudo
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Utils
Huckel_guess
Pseudo
SCF
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

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44
plugins/MP2/.gitignore vendored
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@ -1,29 +1,29 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
.ninja_log
AO_Basis
Bitmask
SingleRefMethod
Determinants
Electrons
MOGuess
Nuclei
Ezfio_files
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_full
SingleRefMethod
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
mp2
tags

46
plugins/MRCC/.gitignore vendored
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@ -1,29 +1,29 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
Generators_full
Hartree_Fock
IRPF90_man
irpf90_entities
tags
irpf90.make
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Perturbation
Determinants
Utils
Integrals_Monoelec
MO_Basis
Selectors_full
Integrals_Bielec
Pseudo
Generators_full
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Perturbation
Properties
Pseudo
Selectors_full
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
mrcc
tags

26
plugins/MRCC/H_apply.irp.f
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@ -2,18 +2,20 @@ use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("mrcc_simple")
s.data["parameters"] = ", delta_ij_sd_, Ndet_sd"
s = H_apply("mrcc")
s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_cas, Ndet_non_cas"
s.data["declarations"] += """
integer, intent(in) :: Ndet_sd
double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
integer, intent(in) :: Ndet_cas,Ndet_non_cas
double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
double precision, intent(in) :: delta_ii_(Ndet_cas,*)
"""
s.data["keys_work"] = "call mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
s.data["params_post"] += ", delta_ij_sd_, Ndet_sd"
s.data["params_main"] += "delta_ij_sd_, Ndet_sd"
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_cas,Ndet_non_cas,i_generator,key_idx,keys_out,N_int,iproc)"
s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas"
s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas"
s.data["decls_main"] += """
integer, intent(in) :: Ndet_sd
double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
integer, intent(in) :: Ndet_cas,Ndet_non_cas
double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
double precision, intent(in) :: delta_ii_(Ndet_cas,*)
"""
s.data["finalization"] = ""
s.data["copy_buffer"] = ""
@ -22,11 +24,5 @@ s.data["size_max"] = "3072"
print s
s.data["subroutine"] = "H_apply_mrcc"
s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
print s
END_SHELL

49
plugins/MRCC/README.rst
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@ -20,23 +20,23 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L94>`_
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L76>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L95>`_
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L77>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L93>`_
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L75>`_
Eigenvectors/values of the CI matrix
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L160>`_
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L142>`_
N_states lowest eigenvalues of the dressed CI matrix
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L51>`_
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L56>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -76,66 +76,45 @@ Documentation
Initial guess vectors are not necessarily orthonormal
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L48>`_
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L39>`_
Dressing matrix in N_det basis
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L39>`_
Dressing matrix in SD basis
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L38>`_
Dressing matrix in N_det basis
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L175>`_
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L157>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L31>`_
[ Simple | MRCC ]
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L206>`_
Undocumented
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L990>`_
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_27#L416>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L577>`_
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_27#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L843>`_
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_27#L268>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_mrcc_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L414>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_mrcc_simple_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_mrcc_simple_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L267>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L50>`_
Dressed H with Delta_ij
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L355>`_
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L360>`_
Computes v_0 = H|u_0>
.br
n : number of determinants

37
plugins/MRCC/davidson.irp.f
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@ -35,11 +35,16 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
allocate(H_jj(sze))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,H_jj,dets_in,Nint,istate,delta_ij) &
!$OMP SHARED(sze,H_jj,N_det_cas,dets_in,Nint,istate,delta_ii,idx_cas) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(guided)
do i=1,sze
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + delta_ij(i,i,istate)
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
enddo
!$OMP END DO
!$OMP DO SCHEDULE(guided)
do i=1,N_det_cas
H_jj(idx_cas(i)) += delta_ii(i,istate)
enddo
!$OMP END DO
!$OMP END PARALLEL
@ -370,7 +375,7 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
integer, allocatable :: idx(:)
double precision :: hij
double precision, allocatable :: vt(:)
integer :: i,j,k,l, jj
integer :: i,j,k,l, jj,ii
integer :: i0, j0
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -378,8 +383,8 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
PROVIDE ref_bitmask_energy delta_ij
integer, parameter :: block_size = 157
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
!$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
!$OMP SHARED(n_det_cas,n_det_non_cas,idx_cas,idx_non_cas,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
!$OMP DO SCHEDULE(static)
do i=1,n
v_0(i) = H_jj(i) * u_0(i)
@ -389,20 +394,30 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
Vt = 0.d0
!$OMP DO SCHEDULE(guided)
do i=1,n
! idx(0) = i
! call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
! do jj=1,idx(0)
! j = idx(jj)
idx(0) = i
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
j = idx(jj)
! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
do j = 1, i-1
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
hij = hij + delta_ij(j,i,istate)
hij = hij
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
! endif
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(guided)
do ii=1,n_det_cas
i = idx_cas(ii)
do jj = 1, n_det_non_cas
j = idx_non_cas(jj)
vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
enddo
enddo
!$OMP END DO
!$OMP CRITICAL
do i=1,n
v_0(i) = v_0(i) + vt(i)

16
plugins/MRCC/mrcc_dress.irp.f
View File

@ -12,13 +12,14 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_cas_lock, (psi_det_size) ]
END_PROVIDER
subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,iproc)
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint, iproc
integer, intent(in) :: Ndet
double precision, intent(inout) :: delta_ij_(Ndet,Ndet,*)
integer, intent(in) :: Ndet_cas, Ndet_non_cas
double precision, intent(inout) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
double precision, intent(inout) :: delta_ii_(Ndet_cas,*)
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,l
@ -42,7 +43,7 @@ subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,ipro
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
allocate (dIa_hla(N_states,Ndet))
allocate (dIa_hla(N_states,Ndet_non_cas))
! |I>
@ -136,12 +137,11 @@ subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,ipro
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
do i_state=1,N_states
delta_ij_(idx_non_cas(k_sd),idx_cas(i_I),i_state) += dIa_hla(i_state,k_sd)
delta_ij_(idx_cas(i_I),idx_non_cas(k_sd),i_state) += dIa_hla(i_state,k_sd)
delta_ij_(i_I,k_sd,i_state) += dIa_hla(i_state,k_sd)
if(dabs(psi_cas_coef(i_I,i_state)).ge.5.d-5)then
delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
else
delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state) = 0.d0
delta_ii_(i_I,i_state) = 0.d0
endif
enddo
enddo

204
plugins/MRCC/mrcc_utils.irp.f
View File

@ -5,20 +5,19 @@
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
END_DOC
integer :: i,k
double precision :: ihpsi(N_states), hii
double precision :: ihpsi(N_states), hii
do i=1,N_det_non_cas
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
size(psi_cas_coef,1), n_states, ihpsi)
do i=1,N_det_non_cas
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas,&
size(psi_cas_coef,1), n_states, ihpsi)
call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
do k=1,N_states
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
if (dabs(ihpsi(k)).le.1.d-3) then
lambda_mrcc(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
cycle
endif
lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
if (dabs(ihpsi(k)).le.1.d-3) then
lambda_mrcc(k,i) = lambda_pert(k,i)
else
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
endif
enddo
enddo
@ -27,133 +26,116 @@ END_PROVIDER
!BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
!implicit none
!BEGIN_DOC
!! Dressing matrix in SD basis
!END_DOC
!delta_ij_non_cas = 0.d0
!call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
!END_PROVIDER
BEGIN_PROVIDER [ character*(32), dressing_type ]
implicit none
BEGIN_DOC
! [ Simple | MRCC ]
END_DOC
dressing_type = "MRCC"
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in SD basis
END_DOC
delta_ij_non_cas = 0.d0
call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_cas,N_det_non_cas,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_cas,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
delta_ij = 0.d0
if (dressing_type == "MRCC") then
call H_apply_mrcc(delta_ij,N_det)
else if (dressing_type == "Simple") then
do m=1,N_states
do j=1,N_det_non_cas
do i=1,N_det_non_cas
delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m)
enddo
enddo
enddo
endif
do i = 1, N_det
do j = 1, N_det
do m = 1, N_states
if(isnan(delta_ij(j,i,m)))then
delta_ij(j,i,m) = 0.d0
endif
enddo
enddo
enddo
delta_ii = 0.d0
call H_apply_mrcc(delta_ij,delta_ii,N_det_cas,N_det_non_cas)
END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
implicit none
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
integer :: i, j,istate,ii,jj
do istate = 1,N_states
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
enddo
enddo
do ii = 1, N_det_cas
i =idx_cas(ii)
h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
do jj = 1, N_det_non_cas
j =idx_cas(jj)
h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
integer :: i,j
implicit none
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
if (diag_algorithm == "Davidson") then
if (diag_algorithm == "Davidson") then
integer :: istate
istate = 1
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
integer :: istate
istate = 1
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
else if (diag_algorithm == "Lapack") then
else if (diag_algorithm == "Lapack") then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
do i=1,N_det
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
do i=1,N_det
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
enddo
integer :: i_state
double precision :: s2
i_state = 0
if (s2_eig) then
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
endif
if (i_state.ge.N_states_diag) then
exit
endif
enddo
else
do j=1,N_states_diag
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
enddo
endif
deallocate(eigenvectors,eigenvalues)
endif
enddo
integer :: i_state
double precision :: s2
i_state = 0
if (s2_eig) then
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
endif
if (i_state.ge.N_states_diag) then
exit
endif
enddo
else
do j=1,N_states_diag
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
enddo
endif
deallocate(eigenvectors,eigenvalues)
endif
END_PROVIDER

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@ -1,4 +1,4 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities

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2
plugins/Perturbation/README.rst
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@ -356,7 +356,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.pdf
.. image:: tree_dependency.png
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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2
plugins/Properties/README.rst
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@ -148,7 +148,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.pdf
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

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34
plugins/QmcChem/.gitignore vendored
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@ -1,23 +1,23 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Makefile
Makefile.depend
Nuclei
Integrals_Bielec
Pseudo
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
save_for_qmcchem
tags

2
plugins/Selectors_full/README.rst
View File

@ -181,7 +181,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.pdf
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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26
plugins/loc_cele/.gitignore vendored
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@ -1,18 +1,18 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
.ninja_log
AO_Basis
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
MO_Basis
Makefile
Makefile.depend
Nuclei
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
loc_cele
tags

25
scripts/compilation/qp_create_ninja.py
View File

@ -29,6 +29,16 @@ Error:
""" % f
sys.exit(1)
# __
# /__ | _ |_ _. | _. ._ o _. |_ | _ _
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
#
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
header = r"""#
# _______ _____
# __ __ \___ _______ _________ /____ ________ ___
@ -48,17 +58,8 @@ header = r"""#
# Generated automatically by {0}
#
#
""".format(__file__)
""".format(__file__).replace(QP_ROOT,"$QP_ROOT")
# __
# /__ | _ |_ _. | _. ._ o _. |_ | _ _
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
#
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
#
# |\ | _. ._ _ _ _| _|_ ._ | _
@ -896,10 +897,10 @@ if __name__ == "__main__":
"Is intolerable !",
"You need a main file:",
"- Create it in {0}",
"- Or delete {0} `qp_install_module.py uninstall {0}`"
"- Or delete {0} `qp_install_module.py uninstall {0}`",
"- Or install a module who need {0} with a main "]
print "\n".join(l_msg).format(module)
print "\n".join(l_msg).format(module.rel)
sys.exit(1)
# ~#~#~#~#~#~#~#~#~#~#~#~ #

17
scripts/module/create_gitignore.sh
View File

@ -21,15 +21,15 @@ function do_gitingore()
# Do not modify this file. Add your ignored files to the gitignore
# (without the dot at the beginning) file.
#
IRPF90_temp
IRPF90_man
irpf90.make
tags
Makefile.depend
irpf90_entities
build.ninja
.ninja_log
irpf90_entities
irpf90.make
IRPF90_man
IRPF90_temp
Makefile.depend
.ninja_deps
.ninja_log
tags
EOF
if [[ -f gitignore ]]
@ -59,3 +59,6 @@ else
done
fi
# Sort the .gitignore to reduce conflict in git merges
sort .gitignore |uniq > .gitignore.new
mv .gitignore.new .gitignore

8
scripts/module/module_handler.py
View File

@ -24,6 +24,7 @@ import shutil
try:
from docopt import docopt
from qp_path import QP_SRC
from qp_path import QP_ROOT
except ImportError:
print "source .quantum_package.rc"
raise
@ -284,5 +285,8 @@ if __name__ == '__main__':
path = os.path.join(module_abs, ".gitignore")
with open(path, "w+") as f:
f.write("# Automatically created by {0} \n".format(__file__))
f.write("\n".join(l_dir + l_file + l_symlink + l_exe))
f.write("# Automatically created by {0} \n".format(__file__).replace(QP_ROOT,"$QP_ROOT"))
l_text = l_dir + l_file + l_symlink + l_exe
l_text.sort()
f.write("\n".join(l_text))

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42
src/Determinants/.gitignore vendored
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@ -1,28 +1,28 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
.ninja_log
AO_Basis
Bitmask
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
Makefile
Makefile.depend
Nuclei
Integrals_Bielec
guess_triplet
guess_singlet
truncate_wf
save_natorb
program_initial_determinants
Pseudo
Utils
det_svd
ezfio_interface.irp.f
guess_doublet
guess_singlet
guess_triplet
irpf90.make
irpf90_entities
program_initial_determinants
save_natorb
tags
truncate_wf

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188
src/Ezfio_files/README.rst Normal file
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@ -0,0 +1,188 @@
==================
Ezfio_files Module
==================
This modules essentially contains the name of the EZFIO directory in the
``ezfio_filename`` variable. This is read as the first argument of the
command-line, or as the ``QP_INPUT`` environment variable.
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
variable if it is set, or as the 1st argument of the command line.
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
:f:
file name
.br
:mode:
'R' : READ, UNFORMATTED
'W' : WRITE, UNFORMATTED
'r' : READ, FORMATTED
'w' : WRITE, FORMATTED
'a' : APPEND, FORMATTED
'x' : READ/WRITE, FORMATTED
.br
`output_alavi <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
Output file for Alavi
`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_
Output file for AO_Basis
`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
Output file for Bitmask
`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
Output file for CAS_SD
`output_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
Output file for Casino
`output_cid <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
Output file for CID
`output_cid_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
Output file for CID_SC2_selected
`output_cid_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
Output file for CID_selected
`output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
Output file for CIS
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
Output file for CISD
`output_cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
Output file for CISD_SC2_selected
`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
Output file for CISD_selected
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
Initial CPU and wall times when printing in the output files
`output_ddci_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
Output file for DDCI_selected
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
Output file for Determinants
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
Output file for Electrons
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
Output file for Ezfio_files
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
Output file for Generators_CAS
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
Output file for Generators_full
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
Output file for Hartree_Fock
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
Output file for Integrals_Bielec
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
Output file for Integrals_Monoelec
`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
Output file for loc_cele
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
Output file for MO_Basis
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
Output file for MOGuess
`output_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
Output file for MP2
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
Output file for MRCC
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
Output file for Nuclei
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
Output file for Perturbation
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
Output file for Properties
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_
Output file for Pseudo
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L601>`_
Output file for Selectors_full
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L621>`_
Output file for SingleRefMethod
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L641>`_
Output file for Utils
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_
Initial CPU and wall times when printing in the output files
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
Write an logical value in output
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
Write a double precision value in output
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
Write an integer value in output
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
Write a time stamp in the output for chronological reconstruction

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28
src/Integrals_Monoelec/.gitignore vendored
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@ -1,20 +1,20 @@
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
MO_Basis
Utils
Pseudo
.ninja_log
AO_Basis
Electrons
Ezfio_files
IRPF90_man
IRPF90_temp
MO_Basis
Makefile
Makefile.depend
Nuclei
Pseudo
Utils
check_orthonormality
ezfio_interface.irp.f
irpf90.make
irpf90_entities
save_ortho_mos
tags

13
src/Integrals_Monoelec/pseudopot.f90
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@ -728,23 +728,30 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
enddo
Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
!bigI frequantly is null
!bigI frequently is null
return
endif
freal=dexp(-g_a*ac**2-g_b*bc**2)
d2=0.d0
d2 = 0.d0
do i=1,3
d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
d2=d2+d(i)**2
d2=d2+d(i)*d(i)
enddo
d2=dsqrt(d2)
dreal=2.d0*d2
theta_DC0=dacos(d(3)/d2)
phi_DC0=datan2(d(2)/d2,d(1)/d2)
if (isnan(theta_DC0).or.isnan(phi_DC0)) then
print *, 'NaN in /src/Integrals_Monoelec/pseudopot.f90 at line 449.'
print *, 'Try to break symmetry in your molecule (1.-16 is OK).'
stop 1
endif
allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))

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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
IRPF90_temp
IRPF90_man
irpf90_entities
tags
irpf90.make
Makefile
Makefile.depend
.ninja_log
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Integrals_Monoelec
MO_Basis
Utils
Pseudo
.ninja_log
AO_Basis
Electrons
Nuclei
Ezfio_files
H_CORE_guess
IRPF90_man
IRPF90_temp
Integrals_Monoelec
MO_Basis
Makefile
Makefile.depend
Nuclei
Pseudo
Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

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