mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 05:43:47 +01:00
CITATION.cff
This commit is contained in:
parent
1956469e59
commit
c7aa11c14c
32
CITATION.cff
Normal file
32
CITATION.cff
Normal file
@ -0,0 +1,32 @@
|
|||||||
|
# YAML 1.2
|
||||||
|
# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
|
||||||
|
cff-version: 1.0.3
|
||||||
|
message: If you use this software, please cite it using these metadata.
|
||||||
|
title: Quantum Package
|
||||||
|
doi: 10.5281/zenodo.825872
|
||||||
|
authors:
|
||||||
|
- given-names: Anthony
|
||||||
|
family-names: Scemama
|
||||||
|
affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
|
||||||
|
- given-names: Yann
|
||||||
|
family-names: Garniron
|
||||||
|
affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
|
||||||
|
- given-names: Michel
|
||||||
|
family-names: Caffarel
|
||||||
|
affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
|
||||||
|
- given-names: Thomas
|
||||||
|
family-names: Applencourt
|
||||||
|
affiliation: Argonne National Lab
|
||||||
|
- given-names: Kevin
|
||||||
|
family-names: Gasperich
|
||||||
|
affiliation: Argonne National Lab
|
||||||
|
- given-names: Anouar
|
||||||
|
family-names: Benali
|
||||||
|
affiliation: Argonne National Lab
|
||||||
|
- given-names: Emmanuel
|
||||||
|
family-names: Giner
|
||||||
|
affiliation: Laboratoire de Chimie Theorique / CNRS
|
||||||
|
version: '2.0'
|
||||||
|
date-released: "Not yet released"
|
||||||
|
repository-code: https://github.com/LCPQ/quantum_package
|
||||||
|
license: GPL-3.0-or-later
|
||||||
@ -4,17 +4,11 @@ doc: Max number of determinants in the wave function
|
|||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: 1000000
|
default: 1000000
|
||||||
|
|
||||||
[N_det_max_property]
|
[N_det_max_full]
|
||||||
type: Det_number_max
|
type: Det_number_max
|
||||||
doc: Max number of determinants in the wave function when you select for a given property
|
doc: Maximum number of determinants where H is fully diagonalized
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: 10000
|
default: 1000
|
||||||
|
|
||||||
[N_det_max_jacobi]
|
|
||||||
type: Det_number_max
|
|
||||||
doc: Maximum number of determinants diagonalized by Jacobi
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
default: 2000
|
|
||||||
|
|
||||||
[N_states]
|
[N_states]
|
||||||
type: States_number
|
type: States_number
|
||||||
@ -46,7 +40,6 @@ doc: 0: 1/(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(P
|
|||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: 0
|
default: 0
|
||||||
|
|
||||||
|
|
||||||
[threshold_generators]
|
[threshold_generators]
|
||||||
type: Threshold
|
type: Threshold
|
||||||
doc: Thresholds on generators (fraction of the square of the norm)
|
doc: Thresholds on generators (fraction of the square of the norm)
|
||||||
@ -132,3 +125,9 @@ doc: Weight of the states in state-average calculations.
|
|||||||
interface: ezfio
|
interface: ezfio
|
||||||
size: (determinants.n_states)
|
size: (determinants.n_states)
|
||||||
|
|
||||||
|
[zero_doubles]
|
||||||
|
type: logical
|
||||||
|
doc: If true, set to zero all the matrix elements for two determinants differing by a double excitation.
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: False
|
||||||
|
|
||||||
|
|||||||
@ -5,7 +5,7 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Diagonalization algorithm (Davidson or Lapack)
|
! Diagonalization algorithm (Davidson or Lapack)
|
||||||
END_DOC
|
END_DOC
|
||||||
if (N_det > N_det_max_jacobi) then
|
if (N_det > N_det_max_full) then
|
||||||
diag_algorithm = "Davidson"
|
diag_algorithm = "Davidson"
|
||||||
else
|
else
|
||||||
diag_algorithm = "Lapack"
|
diag_algorithm = "Lapack"
|
||||||
|
|||||||
@ -532,47 +532,51 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
|
|||||||
integer :: spin
|
integer :: spin
|
||||||
select case (degree)
|
select case (degree)
|
||||||
case (2)
|
case (2)
|
||||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
if (zero_doubles) then
|
||||||
! Mono alpha, mono beta
|
hij = 0.d0
|
||||||
if (exc(0,1,1) == 1) then
|
else
|
||||||
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
s2 = -phase
|
! Mono alpha, mono beta
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
|
||||||
|
s2 = -phase
|
||||||
|
endif
|
||||||
|
if(exc(1,1,1) == exc(1,2,2) )then
|
||||||
|
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||||
|
else if (exc(1,2,1) ==exc(1,1,2))then
|
||||||
|
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||||
|
else
|
||||||
|
hij = phase*get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
|
endif
|
||||||
|
! Double alpha
|
||||||
|
else if (exc(0,1,1) == 2) then
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(2,2,1), &
|
||||||
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
|
! Double beta
|
||||||
|
else if (exc(0,1,2) == 2) then
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(1,2,2), &
|
||||||
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(2,2,2), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map) )
|
||||||
endif
|
endif
|
||||||
if(exc(1,1,1) == exc(1,2,2) )then
|
|
||||||
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
|
||||||
else if (exc(1,2,1) ==exc(1,1,2))then
|
|
||||||
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
|
||||||
else
|
|
||||||
hij = phase*get_mo_bielec_integral( &
|
|
||||||
exc(1,1,1), &
|
|
||||||
exc(1,1,2), &
|
|
||||||
exc(1,2,1), &
|
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
|
||||||
endif
|
|
||||||
! Double alpha
|
|
||||||
else if (exc(0,1,1) == 2) then
|
|
||||||
hij = phase*(get_mo_bielec_integral( &
|
|
||||||
exc(1,1,1), &
|
|
||||||
exc(2,1,1), &
|
|
||||||
exc(1,2,1), &
|
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
|
||||||
get_mo_bielec_integral( &
|
|
||||||
exc(1,1,1), &
|
|
||||||
exc(2,1,1), &
|
|
||||||
exc(2,2,1), &
|
|
||||||
exc(1,2,1) ,mo_integrals_map) )
|
|
||||||
! Double beta
|
|
||||||
else if (exc(0,1,2) == 2) then
|
|
||||||
hij = phase*(get_mo_bielec_integral( &
|
|
||||||
exc(1,1,2), &
|
|
||||||
exc(2,1,2), &
|
|
||||||
exc(1,2,2), &
|
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
|
||||||
get_mo_bielec_integral( &
|
|
||||||
exc(1,1,2), &
|
|
||||||
exc(2,1,2), &
|
|
||||||
exc(2,2,2), &
|
|
||||||
exc(1,2,2) ,mo_integrals_map) )
|
|
||||||
endif
|
endif
|
||||||
case (1)
|
case (1)
|
||||||
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
@ -634,44 +638,48 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
|
|||||||
integer :: spin
|
integer :: spin
|
||||||
select case (degree)
|
select case (degree)
|
||||||
case (2)
|
case (2)
|
||||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
if (zero_doubles) then
|
||||||
if (exc(0,1,1) == 1) then
|
hij = 0.d0
|
||||||
! Mono alpha, mono beta
|
else
|
||||||
if(exc(1,1,1) == exc(1,2,2) )then
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
if (exc(0,1,1) == 1) then
|
||||||
else if (exc(1,2,1) ==exc(1,1,2))then
|
! Mono alpha, mono beta
|
||||||
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
if(exc(1,1,1) == exc(1,2,2) )then
|
||||||
else
|
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||||
hij = phase*get_mo_bielec_integral( &
|
else if (exc(1,2,1) ==exc(1,1,2))then
|
||||||
exc(1,1,1), &
|
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||||
exc(1,1,2), &
|
else
|
||||||
exc(1,2,1), &
|
hij = phase*get_mo_bielec_integral( &
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
exc(1,1,1), &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
|
endif
|
||||||
|
else if (exc(0,1,1) == 2) then
|
||||||
|
! Double alpha
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(2,2,1), &
|
||||||
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
|
else if (exc(0,1,2) == 2) then
|
||||||
|
! Double beta
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(1,2,2), &
|
||||||
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(2,2,2), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map) )
|
||||||
endif
|
endif
|
||||||
else if (exc(0,1,1) == 2) then
|
|
||||||
! Double alpha
|
|
||||||
hij = phase*(get_mo_bielec_integral( &
|
|
||||||
exc(1,1,1), &
|
|
||||||
exc(2,1,1), &
|
|
||||||
exc(1,2,1), &
|
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
|
||||||
get_mo_bielec_integral( &
|
|
||||||
exc(1,1,1), &
|
|
||||||
exc(2,1,1), &
|
|
||||||
exc(2,2,1), &
|
|
||||||
exc(1,2,1) ,mo_integrals_map) )
|
|
||||||
else if (exc(0,1,2) == 2) then
|
|
||||||
! Double beta
|
|
||||||
hij = phase*(get_mo_bielec_integral( &
|
|
||||||
exc(1,1,2), &
|
|
||||||
exc(2,1,2), &
|
|
||||||
exc(1,2,2), &
|
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
|
||||||
get_mo_bielec_integral( &
|
|
||||||
exc(1,1,2), &
|
|
||||||
exc(2,1,2), &
|
|
||||||
exc(2,2,2), &
|
|
||||||
exc(1,2,2) ,mo_integrals_map) )
|
|
||||||
endif
|
endif
|
||||||
case (1)
|
case (1)
|
||||||
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
@ -731,38 +739,42 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
|||||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
select case (degree)
|
select case (degree)
|
||||||
case (2)
|
case (2)
|
||||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
if (zero_doubles) then
|
||||||
if (exc(0,1,1) == 1) then
|
hij = 0.d0
|
||||||
! Mono alpha, mono beta
|
else
|
||||||
hij = phase*get_mo_bielec_integral( &
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
exc(1,1,1), &
|
if (exc(0,1,1) == 1) then
|
||||||
exc(1,1,2), &
|
! Mono alpha, mono beta
|
||||||
exc(1,2,1), &
|
hij = phase*get_mo_bielec_integral( &
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
exc(1,1,1), &
|
||||||
else if (exc(0,1,1) == 2) then
|
exc(1,1,2), &
|
||||||
! Double alpha
|
exc(1,2,1), &
|
||||||
hij = phase*(get_mo_bielec_integral( &
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
exc(1,1,1), &
|
else if (exc(0,1,1) == 2) then
|
||||||
exc(2,1,1), &
|
! Double alpha
|
||||||
exc(1,2,1), &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
exc(1,1,1), &
|
||||||
get_mo_bielec_integral( &
|
exc(2,1,1), &
|
||||||
exc(1,1,1), &
|
exc(1,2,1), &
|
||||||
exc(2,1,1), &
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
exc(2,2,1), &
|
get_mo_bielec_integral( &
|
||||||
exc(1,2,1) ,mo_integrals_map) )
|
exc(1,1,1), &
|
||||||
else if (exc(0,1,2) == 2) then
|
exc(2,1,1), &
|
||||||
! Double beta
|
exc(2,2,1), &
|
||||||
hij = phase*(get_mo_bielec_integral( &
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
exc(1,1,2), &
|
else if (exc(0,1,2) == 2) then
|
||||||
exc(2,1,2), &
|
! Double beta
|
||||||
exc(1,2,2), &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
exc(1,1,2), &
|
||||||
get_mo_bielec_integral( &
|
exc(2,1,2), &
|
||||||
exc(1,1,2), &
|
exc(1,2,2), &
|
||||||
exc(2,1,2), &
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
exc(2,2,2), &
|
get_mo_bielec_integral( &
|
||||||
exc(1,2,2) ,mo_integrals_map) )
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(2,2,2), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map) )
|
||||||
|
endif
|
||||||
endif
|
endif
|
||||||
case (1)
|
case (1)
|
||||||
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
@ -3146,18 +3158,21 @@ subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
|
|||||||
double precision, external :: get_mo_bielec_integral
|
double precision, external :: get_mo_bielec_integral
|
||||||
|
|
||||||
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
|
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
|
||||||
|
if (zero_doubles) then
|
||||||
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
|
hij = 0.d0
|
||||||
hij = phase*(get_mo_bielec_integral( &
|
else
|
||||||
exc(1,1), &
|
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
|
||||||
exc(2,1), &
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
exc(1,2), &
|
exc(1,1), &
|
||||||
exc(2,2), mo_integrals_map) - &
|
exc(2,1), &
|
||||||
get_mo_bielec_integral( &
|
exc(1,2), &
|
||||||
exc(1,1), &
|
exc(2,2), mo_integrals_map) - &
|
||||||
exc(2,1), &
|
get_mo_bielec_integral( &
|
||||||
exc(2,2), &
|
exc(1,1), &
|
||||||
exc(1,2), mo_integrals_map) )
|
exc(2,1), &
|
||||||
|
exc(2,2), &
|
||||||
|
exc(1,2), mo_integrals_map) )
|
||||||
|
endif
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
|
subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
|
||||||
@ -3176,19 +3191,23 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
|
|||||||
|
|
||||||
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
|
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
|
||||||
|
|
||||||
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
|
if (zero_doubles) then
|
||||||
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
|
hij = 0.d0
|
||||||
phase = phase*phase2
|
|
||||||
if (exc(1,1,1) == exc(1,2,2)) then
|
|
||||||
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
|
||||||
else if (exc(1,2,1) == exc(1,1,2)) then
|
|
||||||
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
|
||||||
else
|
else
|
||||||
hij = phase*get_mo_bielec_integral( &
|
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
|
||||||
exc(1,1,1), &
|
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
|
||||||
exc(1,1,2), &
|
phase = phase*phase2
|
||||||
exc(1,2,1), &
|
if (exc(1,1,1) == exc(1,2,2)) then
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||||
|
else if (exc(1,2,1) == exc(1,1,2)) then
|
||||||
|
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||||
|
else
|
||||||
|
hij = phase*get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
|
endif
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|||||||
@ -8,20 +8,15 @@ BEGIN_PROVIDER [ integer, n_iter ]
|
|||||||
PROVIDE ezfio_filename
|
PROVIDE ezfio_filename
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
|
|
||||||
call ezfio_has_iterations_n_iter(has)
|
|
||||||
if (has) then
|
|
||||||
write(6, *) '.. >>>>> [ IO Read ] n_iter <<<<< ..'
|
|
||||||
call ezfio_get_iterations_n_iter(n_iter)
|
|
||||||
else
|
|
||||||
n_iter = 1
|
|
||||||
double precision :: zeros(N_states,100)
|
double precision :: zeros(N_states,100)
|
||||||
integer :: izeros(100)
|
integer :: izeros(100)
|
||||||
zeros = 0.d0
|
zeros = 0.d0
|
||||||
izeros = 0
|
izeros = 0
|
||||||
|
call ezfio_set_iterations_n_iter(0)
|
||||||
call ezfio_set_iterations_energy_iterations(zeros)
|
call ezfio_set_iterations_energy_iterations(zeros)
|
||||||
call ezfio_set_iterations_pt2_iterations(zeros)
|
call ezfio_set_iterations_pt2_iterations(zeros)
|
||||||
call ezfio_set_iterations_n_det_iterations(zeros)
|
call ezfio_set_iterations_n_det_iterations(izeros)
|
||||||
endif
|
n_iter = 1
|
||||||
endif
|
endif
|
||||||
IRP_IF MPI_DEBUG
|
IRP_IF MPI_DEBUG
|
||||||
print *, irp_here, mpi_rank
|
print *, irp_here, mpi_rank
|
||||||
|
|||||||
@ -9,7 +9,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||||||
integer :: N_states_p
|
integer :: N_states_p
|
||||||
character*(9) :: pt2_string
|
character*(9) :: pt2_string
|
||||||
character*(512) :: fmt
|
character*(512) :: fmt
|
||||||
|
double precision :: f(N_states)
|
||||||
|
|
||||||
if (do_pt2) then
|
if (do_pt2) then
|
||||||
pt2_string = ' '
|
pt2_string = ' '
|
||||||
@ -19,6 +19,10 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||||||
|
|
||||||
N_states_p = min(N_det,N_states)
|
N_states_p = min(N_det,N_states)
|
||||||
|
|
||||||
|
do i=1,N_states_p
|
||||||
|
f(i) = 1.d0/(1+norm_(i))
|
||||||
|
enddo
|
||||||
|
|
||||||
print *, ''
|
print *, ''
|
||||||
print '(A,I12)', 'Summary at N_det = ', N_det
|
print '(A,I12)', 'Summary at N_det = ', N_det
|
||||||
print '(A)', '-----------------------------------'
|
print '(A)', '-----------------------------------'
|
||||||
@ -40,6 +44,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||||||
write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
|
write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
|
||||||
write(*,'(A)') '#'
|
write(*,'(A)') '#'
|
||||||
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
|
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
|
||||||
|
write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p)
|
||||||
if (N_states_p > 1) then
|
if (N_states_p > 1) then
|
||||||
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1)), &
|
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1)), &
|
||||||
dsqrt(error_(k)*error_(k)+error_(1)*error_(1)), k=1,N_states_p)
|
dsqrt(error_(k)*error_(k)+error_(1)*error_(1)), k=1,N_states_p)
|
||||||
@ -59,7 +64,8 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||||||
print *, 'PT norm = ', dsqrt(norm_(k))
|
print *, 'PT norm = ', dsqrt(norm_(k))
|
||||||
print *, 'PT2 = ', pt2_(k)
|
print *, 'PT2 = ', pt2_(k)
|
||||||
print *, 'E = ', e_(k)
|
print *, 'E = ', e_(k)
|
||||||
print *, 'E+PT2'//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k)
|
print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k)
|
||||||
|
print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_(k)*f(k), ' +/- ', error_(k)*f(k)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
@ -75,6 +81,12 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||||||
print*,'Delta E = ', (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))), &
|
print*,'Delta E = ', (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))), &
|
||||||
(e_(i)+ pt2_(i) - (e_(1) + pt2_(1))) * 27.211396641308d0
|
(e_(i)+ pt2_(i) - (e_(1) + pt2_(1))) * 27.211396641308d0
|
||||||
enddo
|
enddo
|
||||||
|
print *, '-----'
|
||||||
|
print*, 'Variational + perturbative Energy difference (au | eV)'
|
||||||
|
do i=2, N_states_p
|
||||||
|
print*,'Delta E = ', (e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))), &
|
||||||
|
(e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))) * 27.211396641308d0
|
||||||
|
enddo
|
||||||
endif
|
endif
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user