mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Fixes before merge
This commit is contained in:
parent
040c1b70fd
commit
a129ab0c73
@ -2,7 +2,7 @@
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SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2)
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SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2)
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DATE=$(git log -1 | grep Date | cut -d ':' -f 2-)
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DATE=$(git log -1 | grep Date | cut -d ':' -f 2-)
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MESSAGE=$(git log -1 | tail -1)
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MESSAGE=$(git log -1 | tail -1 | sed 's/"/\\"/g')
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cat << EOF > Git.ml
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cat << EOF > Git.ml
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open Core.Std
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open Core.Std
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let sha1 = "$SHA1" |> String.strip
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let sha1 = "$SHA1" |> String.strip
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23
plugins/Alavi/.gitignore
vendored
23
plugins/Alavi/.gitignore
vendored
@ -1,23 +0,0 @@
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
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.ninja_deps
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.ninja_log
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AO_Basis
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Bitmask
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Determinants
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Electrons
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Ezfio_files
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IRPF90_man
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IRPF90_temp
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Integrals_Bielec
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Integrals_Monoelec
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MO_Basis
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Makefile
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Makefile.depend
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Nuclei
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Pseudo
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Utils
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alavi_graph
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ezfio_interface.irp.f
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irpf90.make
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irpf90_entities
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tags
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@ -1 +0,0 @@
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Determinants
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@ -1,23 +0,0 @@
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=====
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alavi
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=====
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`alavi_graph <http://github.com/LCPQ/quantum_package/tree/master/src/Alavi/alavi_graph.irp.f#L1>`_
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Undocumented
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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@ -1,28 +0,0 @@
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program alavi_graph
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implicit none
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integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
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double precision :: phase
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read_wf = .True.
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touch read_wf
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integer :: k,degree
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double precision :: hii
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do k=1,N_det
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call get_excitation_degree(psi_det(1,1,1),psi_det(1,1,k),degree,N_int)
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call i_H_j(psi_det(1,1,k),psi_det(1,1,k),N_int,hii)
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print*, k,abs(psi_coef(k,1)), hii,degree
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! if (degree == 2) then
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! call get_excitation(psi_det(1,1,1),psi_det(1,1,k),exc,degree,phase,N_int)
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! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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! print*, h1,h2,hii, abs(psi_coef(k,1))
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! endif
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!
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enddo
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end
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!plot "test.dat" u (abs($2)):(abs($3)):4 w p palette
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Binary file not shown.
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Before Width: | Height: | Size: 63 KiB |
@ -1,4 +0,0 @@
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /home/scemama/quantum_package/src/CAS_SD_ZMQ/EZFIO.cfg
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@ -3,6 +3,11 @@ program full_ci
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integer :: i,k
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integer :: i,k
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print *, '===================================================================='
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print *, 'This program is slow. Consider using the Full_CI_ZMQ module instead.'
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print *, '===================================================================='
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call sleep(2)
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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integer :: N_st, degree
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N_st = N_states
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N_st = N_states
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@ -1,23 +0,0 @@
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg
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BEGIN_PROVIDER [ logical, do_third_order_1h1p ]
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implicit none
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BEGIN_DOC
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! If true, compute the third order contribution for the 1h1p
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrpt_utils_do_third_order_1h1p(has)
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if (has) then
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call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p)
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else
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print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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29
plugins/Psiref_threshold/.gitignore
vendored
29
plugins/Psiref_threshold/.gitignore
vendored
@ -1,29 +0,0 @@
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
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.ninja_deps
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.ninja_log
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AO_Basis
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Bitmask
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Determinants
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Electrons
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Ezfio_files
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Generators_full
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Hartree_Fock
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IRPF90_man
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IRPF90_temp
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Integrals_Bielec
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Integrals_Monoelec
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MOGuess
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MO_Basis
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Makefile
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Makefile.depend
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Nuclei
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Perturbation
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Properties
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Pseudo
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Selectors_full
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Utils
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ezfio_interface.irp.f
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irpf90.make
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irpf90_entities
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mrcc_general
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tags
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@ -1 +0,0 @@
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Psiref_Utils
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@ -1,24 +0,0 @@
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=======================
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Psiref_threshold Module
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=======================
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Reference wave function is defined as all determinants with coefficients
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such that | c_i/c_max | > threshold.
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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|
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Needed Modules
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||||||
==============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
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@ -1,41 +0,0 @@
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use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_ref ]
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implicit none
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BEGIN_DOC
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! Reference wave function, defined as determinants with amplitudes > 0.05
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! idx_ref gives the indice of the ref determinant in psi_det.
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END_DOC
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integer :: i, k, l
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logical :: good
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double precision, parameter :: threshold=0.05d0
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double precision :: t(N_states)
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N_det_ref = 0
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do l = 1, N_states
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t(l) = threshold * abs_psi_coef_max(l)
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enddo
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do i=1,N_det
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good = .False.
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do l=1, N_states
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psi_ref_coef(i,l) = 0.d0
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good = good.or.(dabs(psi_coef(i,l)) > t(l))
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enddo
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if (good) then
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N_det_ref = N_det_ref+1
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do k=1,N_int
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psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
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psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
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enddo
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idx_ref(N_det_ref) = i
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do k=1,N_states
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psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
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enddo
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endif
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enddo
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call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
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END_PROVIDER
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Binary file not shown.
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Before Width: | Height: | Size: 8.3 KiB |
File diff suppressed because it is too large
Load Diff
@ -1,601 +0,0 @@
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subroutine mrsc2_dressing_slave_tcp(i)
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implicit none
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integer, intent(in) :: i
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BEGIN_DOC
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! Task for parallel MR-SC2
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END_DOC
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call mrsc2_dressing_slave(0,i)
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end
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subroutine mrsc2_dressing_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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BEGIN_DOC
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! Task for parallel MR-SC2
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END_DOC
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call mrsc2_dressing_slave(1,i)
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end
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subroutine mrsc2_dressing_slave(thread,iproc)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Task for parallel MR-SC2
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END_DOC
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integer, intent(in) :: thread, iproc
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! integer :: j,l
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integer :: rc
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integer :: worker_id, task_id
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character*(512) :: task
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
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integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
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integer :: n(2)
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integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
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logical :: ok
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
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double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
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double precision :: contrib, contrib_s2, wall, iwall
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double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:)
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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logical, external :: is_in_wavefunction, isInCassd, detEq
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integer,allocatable :: komon(:)
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logical :: komoned
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!double precision, external :: get_dij
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_push = new_zmq_push_socket(thread)
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
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allocate (dleat_s2(N_states, N_det_non_ref, 2), delta_s2(N_states,0:N_det_non_ref, 2))
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allocate(komon(0:N_det_non_ref))
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
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if (task_id == 0) exit
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read (task,*) i_I, J, k1, k2
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do i_state=1, N_states
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ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
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||||||
cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
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end do
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n = 0
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delta(:,0,:) = 0d0
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delta(:,:nlink(J),1) = 0d0
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delta(:,:nlink(i_I),2) = 0d0
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delta_s2(:,0,:) = 0d0
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delta_s2(:,:nlink(J),1) = 0d0
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delta_s2(:,:nlink(i_I),2) = 0d0
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komon(0) = 0
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komoned = .false.
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||||||
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||||||
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do kk = k1, k2
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k = det_cepa0_idx(linked(kk, i_I))
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blok = blokMwen(kk, i_I)
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
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||||||
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||||||
if(J /= i_I) then
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call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
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||||||
if(.not. ok) cycle
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||||||
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||||||
l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
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if(l == -1) cycle
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ll = cepa0_shortcut(blok)-1+l
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l = det_cepa0_idx(ll)
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ll = child_num(ll, J)
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|
||||||
else
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||||||
l = k
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ll = kk
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|
||||||
end if
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||||||
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if(.not. komoned) then
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m = 0
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m2 = 0
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do while(m < nlink(i_I) .and. m2 < nlink(J))
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m += 1
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m2 += 1
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if(linked(m, i_I) < linked(m2, J)) then
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m2 -= 1
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cycle
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else if(linked(m, i_I) > linked(m2, J)) then
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||||||
m -= 1
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|
||||||
cycle
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|
||||||
end if
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|
||||||
i = det_cepa0_idx(linked(m, i_I))
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|
||||||
|
|
||||||
if(h_cache(J,i) == 0.d0) cycle
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|
||||||
if(h_cache(i_I,i) == 0.d0) cycle
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|
||||||
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||||||
komon(0) += 1
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|
||||||
kn = komon(0)
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|
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komon(kn) = i
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|
||||||
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|
||||||
do i_state = 1,N_states
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|
||||||
dkI = h_cache(J,i) * dij(i_I, i, i_state)
|
|
||||||
dleat(i_state, kn, 1) = dkI
|
|
||||||
dleat(i_state, kn, 2) = dkI
|
|
||||||
|
|
||||||
dkI = s2_cache(J,i) * dij(i_I, i, i_state)
|
|
||||||
dleat_s2(i_state, kn, 1) = dkI
|
|
||||||
dleat_s2(i_state, kn, 2) = dkI
|
|
||||||
end do
|
|
||||||
|
|
||||||
end do
|
|
||||||
|
|
||||||
komoned = .true.
|
|
||||||
end if
|
|
||||||
|
|
||||||
integer :: hpmin(2)
|
|
||||||
hpmin(1) = 2 - HP(1,k)
|
|
||||||
hpmin(2) = 2 - HP(2,k)
|
|
||||||
|
|
||||||
do m = 1, komon(0)
|
|
||||||
|
|
||||||
i = komon(m)
|
|
||||||
if(HP(1,i) <= hpmin(1) .and. HP(2,i) <= hpmin(2) ) then
|
|
||||||
cycle
|
|
||||||
end if
|
|
||||||
|
|
||||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
|
||||||
if(.not. ok) cycle
|
|
||||||
|
|
||||||
do i_state = 1, N_states
|
|
||||||
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
|
|
||||||
contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
|
|
||||||
delta(i_state,ll,1) += contrib
|
|
||||||
delta_s2(i_state,ll,1) += contrib_s2
|
|
||||||
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
|
||||||
delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
|
|
||||||
delta_s2(i_state,0,1) -= contrib_s2 * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
|
|
||||||
endif
|
|
||||||
|
|
||||||
if(I_i == J) cycle
|
|
||||||
contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
|
|
||||||
contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1)
|
|
||||||
delta(i_state,kk,2) += contrib
|
|
||||||
delta_s2(i_state,kk,2) += contrib_s2
|
|
||||||
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
|
||||||
delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
|
|
||||||
delta_s2(i_state,0,2) -= contrib_s2 * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
|
|
||||||
end if
|
|
||||||
enddo !i_state
|
|
||||||
end do ! while
|
|
||||||
end do ! kk
|
|
||||||
|
|
||||||
|
|
||||||
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
|
|
||||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
|
||||||
|
|
||||||
! end if
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
deallocate(delta)
|
|
||||||
|
|
||||||
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
||||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
|
|
||||||
use f77_zmq
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Push integrals in the push socket
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer, intent(in) :: i_I, J
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
|
||||||
double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
|
|
||||||
double precision,intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
|
|
||||||
integer, intent(in) :: task_id
|
|
||||||
integer :: rc , i_state, i, kk, li
|
|
||||||
integer,allocatable :: idx(:,:)
|
|
||||||
integer :: n(2)
|
|
||||||
logical :: ok
|
|
||||||
|
|
||||||
allocate(idx(N_det_non_ref,2))
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
|
|
||||||
do kk=1,2
|
|
||||||
n(kk)=0
|
|
||||||
if(kk == 1) li = nlink(j)
|
|
||||||
if(kk == 2) li = nlink(i_I)
|
|
||||||
do i=1, li
|
|
||||||
ok = .false.
|
|
||||||
do i_state=1,N_states
|
|
||||||
if(delta(i_state, i, kk) /= 0d0) then
|
|
||||||
ok = .true.
|
|
||||||
exit
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
if(ok) then
|
|
||||||
n(kk) += 1
|
|
||||||
! idx(n,kk) = i
|
|
||||||
if(kk == 1) then
|
|
||||||
idx(n(1),1) = det_cepa0_idx(linked(i, J))
|
|
||||||
else
|
|
||||||
idx(n(2),2) = det_cepa0_idx(linked(i, i_I))
|
|
||||||
end if
|
|
||||||
|
|
||||||
do i_state=1, N_states
|
|
||||||
delta(i_state, n(kk), kk) = delta(i_state, i, kk)
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
if(n(kk) /= 0) then
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta(1,0,1) = delta_I delta(1,0,2) = delta_J
|
|
||||||
if (rc /= (n(kk)+1)*8*N_states) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta_s2(1,0,1) = delta_I delta_s2(1,0,2) = delta_J
|
|
||||||
if (rc /= (n(kk)+1)*8*N_states) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= n(kk)*4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
! ! Activate is zmq_socket_push is a REQ
|
|
||||||
! integer :: idummy
|
|
||||||
! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
|
|
||||||
! if (rc /= 4) then
|
|
||||||
! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
|
|
||||||
! stop 'error'
|
|
||||||
! endif
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
|
|
||||||
use f77_zmq
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Push integrals in the push socket
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
|
||||||
integer, intent(out) :: i_I, J, n(2)
|
|
||||||
double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
|
|
||||||
double precision, intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
|
|
||||||
integer, intent(out) :: task_id
|
|
||||||
integer :: rc , i, kk
|
|
||||||
integer,intent(inout) :: idx(N_det_non_ref,2)
|
|
||||||
logical :: ok
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
do kk = 1, 2
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
if(n(kk) /= 0) then
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
|
|
||||||
if (rc /= (n(kk)+1)*8*N_states) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
|
|
||||||
if (rc /= (n(kk)+1)*8*N_states) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
|
|
||||||
if (rc /= n(kk)*4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
|
||||||
if (rc /= 4) then
|
|
||||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
|
|
||||||
stop 'error'
|
|
||||||
endif
|
|
||||||
|
|
||||||
|
|
||||||
! ! Activate is zmq_socket_pull is a REP
|
|
||||||
! integer :: idummy
|
|
||||||
! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0)
|
|
||||||
! if (rc /= 4) then
|
|
||||||
! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)'
|
|
||||||
! stop 'error'
|
|
||||||
! endif
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_,delta_ii_s2_,delta_ij_s2_)
|
|
||||||
use f77_zmq
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Collects results from the AO integral calculation
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
|
|
||||||
double precision,intent(inout) :: delta_ii_(N_states,N_det_ref)
|
|
||||||
double precision,intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
|
|
||||||
double precision,intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
|
|
||||||
|
|
||||||
! integer :: j,l
|
|
||||||
integer :: rc
|
|
||||||
|
|
||||||
double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
|
|
||||||
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
|
||||||
|
|
||||||
integer*8 :: control, accu
|
|
||||||
integer :: task_id, more
|
|
||||||
|
|
||||||
integer :: I_i, J, l, i_state, n(2), kk
|
|
||||||
integer,allocatable :: idx(:,:)
|
|
||||||
|
|
||||||
delta_ii_(:,:) = 0d0
|
|
||||||
delta_ij_(:,:,:) = 0d0
|
|
||||||
delta_ii_s2_(:,:) = 0d0
|
|
||||||
delta_ij_s2_(:,:,:) = 0d0
|
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
||||||
zmq_socket_pull = new_zmq_pull_socket()
|
|
||||||
|
|
||||||
allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) )
|
|
||||||
|
|
||||||
allocate(idx(N_det_non_ref,2))
|
|
||||||
more = 1
|
|
||||||
do while (more == 1)
|
|
||||||
|
|
||||||
call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
|
|
||||||
|
|
||||||
|
|
||||||
do l=1, n(1)
|
|
||||||
do i_state=1,N_states
|
|
||||||
delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
|
|
||||||
delta_ij_s2_(i_state,idx(l,1),i_I) += delta_s2(i_state,l,1)
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
|
|
||||||
do l=1, n(2)
|
|
||||||
do i_state=1,N_states
|
|
||||||
delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
|
|
||||||
delta_ij_s2_(i_state,idx(l,2),J) += delta_s2(i_state,l,2)
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
|
|
||||||
|
|
||||||
if(n(1) /= 0) then
|
|
||||||
do i_state=1,N_states
|
|
||||||
delta_ii_(i_state,i_I) += delta(i_state,0,1)
|
|
||||||
delta_ii_s2_(i_state,i_I) += delta_s2(i_state,0,1)
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
|
|
||||||
if(n(2) /= 0) then
|
|
||||||
do i_state=1,N_states
|
|
||||||
delta_ii_(i_state,J) += delta(i_state,0,2)
|
|
||||||
delta_ii_s2_(i_state,J) += delta_s2(i_state,0,2)
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
|
|
||||||
|
|
||||||
if (task_id /= 0) then
|
|
||||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
|
||||||
endif
|
|
||||||
|
|
||||||
|
|
||||||
enddo
|
|
||||||
deallocate( delta, delta_s2 )
|
|
||||||
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
||||||
call end_zmq_pull_socket(zmq_socket_pull)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref,N_det_ref) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, delta_ii_s2_old, (N_states,N_det_ref) ]
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
|
|
||||||
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot
|
|
||||||
! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
|
|
||||||
logical :: ok
|
|
||||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
|
|
||||||
double precision :: contrib, wall, iwall ! , searchance(N_det_ref)
|
|
||||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
|
||||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
|
|
||||||
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
|
|
||||||
logical, external :: is_in_wavefunction, isInCassd, detEq
|
|
||||||
character*(512) :: task
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
|
|
||||||
integer :: KKsize = 1000000
|
|
||||||
|
|
||||||
|
|
||||||
call new_parallel_job(zmq_to_qp_run_socket,'mrsc2')
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(iwall)
|
|
||||||
! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
|
|
||||||
|
|
||||||
|
|
||||||
! searchance = 0d0
|
|
||||||
! do J = 1, N_det_ref
|
|
||||||
! nlink(J) = 0
|
|
||||||
! do blok=1,cepa0_shortcut(0)
|
|
||||||
! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
|
||||||
! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
|
|
||||||
! if(degree <= 2) then
|
|
||||||
! nlink(J) += 1
|
|
||||||
! linked(nlink(J),J) = k
|
|
||||||
! blokMwen(nlink(J),J) = blok
|
|
||||||
! searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
|
|
||||||
! end if
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
! stop
|
|
||||||
nzer = 0
|
|
||||||
ntot = 0
|
|
||||||
do nex = 3, 0, -1
|
|
||||||
print *, "los ",nex
|
|
||||||
do I_s = N_det_ref, 1, -1
|
|
||||||
! if(mod(I_s,1) == 0) then
|
|
||||||
! call wall_time(wall)
|
|
||||||
! wall = wall-iwall
|
|
||||||
! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
|
|
||||||
! end if
|
|
||||||
|
|
||||||
|
|
||||||
do J_s = 1, I_s
|
|
||||||
|
|
||||||
call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int)
|
|
||||||
if(degree /= nex) cycle
|
|
||||||
if(nex == 3) nzer = nzer + 1
|
|
||||||
ntot += 1
|
|
||||||
! if(degree > 3) then
|
|
||||||
! deg += 1
|
|
||||||
! cycle
|
|
||||||
! else if(degree == -10) then
|
|
||||||
! KKsize = 100000
|
|
||||||
! else
|
|
||||||
! KKsize = 1000000
|
|
||||||
! end if
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if(searchance(I_s) < searchance(J_s)) then
|
|
||||||
i_I = I_s
|
|
||||||
J = J_s
|
|
||||||
else
|
|
||||||
i_I = J_s
|
|
||||||
J = I_s
|
|
||||||
end if
|
|
||||||
|
|
||||||
KKsize = nlink(1)
|
|
||||||
if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0))
|
|
||||||
|
|
||||||
!if(KKsize == 0) stop "ZZEO"
|
|
||||||
|
|
||||||
do kk = 1 , nlink(i_I), KKsize
|
|
||||||
write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I)))
|
|
||||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
|
||||||
end do
|
|
||||||
|
|
||||||
! do kk = 1 , nlink(i_I)
|
|
||||||
! k = linked(kk,i_I)
|
|
||||||
! blok = blokMwen(kk,i_I)
|
|
||||||
! write(task,*) I_i, J, k, blok
|
|
||||||
! call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
|
||||||
!
|
|
||||||
! enddo !kk
|
|
||||||
enddo !J
|
|
||||||
|
|
||||||
enddo !I
|
|
||||||
end do ! nex
|
|
||||||
print *, "tasked"
|
|
||||||
! integer(ZMQ_PTR) ∷ collector_thread
|
|
||||||
! external ∷ ao_bielec_integrals_in_map_collector
|
|
||||||
! rc = pthread_create(collector_thread, mrsc2_dressing_collector)
|
|
||||||
print *, nzer, ntot, float(nzer) / float(ntot)
|
|
||||||
provide nproc
|
|
||||||
!$OMP PARALLEL DEFAULT(none) SHARED(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old) PRIVATE(i) NUM_THREADS(nproc+1)
|
|
||||||
i = omp_get_thread_num()
|
|
||||||
if (i==0) then
|
|
||||||
call mrsc2_dressing_collector(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old)
|
|
||||||
else
|
|
||||||
call mrsc2_dressing_slave_inproc(i)
|
|
||||||
endif
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
! rc = pthread_join(collector_thread)
|
|
||||||
call end_parallel_job(zmq_to_qp_run_socket, 'mrsc2')
|
|
||||||
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1,61 +0,0 @@
|
|||||||
! DO NOT MODIFY BY HAND
|
|
||||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
|
||||||
! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Threshold on the convergence of the dressed CI energy
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
logical :: has
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
|
|
||||||
call ezfio_has_mrcc_selected_thresh_dressed_ci(has)
|
|
||||||
if (has) then
|
|
||||||
call ezfio_get_mrcc_selected_thresh_dressed_ci(thresh_dressed_ci)
|
|
||||||
else
|
|
||||||
print *, 'mrcc_selected/thresh_dressed_ci not found in EZFIO file'
|
|
||||||
stop 1
|
|
||||||
endif
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Maximum number of dressed CI iterations
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
logical :: has
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
|
|
||||||
call ezfio_has_mrcc_selected_n_it_max_dressed_ci(has)
|
|
||||||
if (has) then
|
|
||||||
call ezfio_get_mrcc_selected_n_it_max_dressed_ci(n_it_max_dressed_ci)
|
|
||||||
else
|
|
||||||
print *, 'mrcc_selected/n_it_max_dressed_ci not found in EZFIO file'
|
|
||||||
stop 1
|
|
||||||
endif
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, lambda_type ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! lambda type
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
logical :: has
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
|
|
||||||
call ezfio_has_mrcc_selected_lambda_type(has)
|
|
||||||
if (has) then
|
|
||||||
call ezfio_get_mrcc_selected_lambda_type(lambda_type)
|
|
||||||
else
|
|
||||||
print *, 'mrcc_selected/lambda_type not found in EZFIO file'
|
|
||||||
stop 1
|
|
||||||
endif
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
@ -1,19 +0,0 @@
|
|||||||
program mrsc2sub
|
|
||||||
implicit none
|
|
||||||
double precision, allocatable :: energy(:)
|
|
||||||
allocate (energy(N_states))
|
|
||||||
|
|
||||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
|
||||||
mrmode = 3
|
|
||||||
|
|
||||||
read_wf = .True.
|
|
||||||
SOFT_TOUCH read_wf
|
|
||||||
call print_cas_coefs
|
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
|
||||||
call run(N_states,energy)
|
|
||||||
if(do_pt2_end)then
|
|
||||||
call run_pt2(N_states,energy)
|
|
||||||
endif
|
|
||||||
deallocate(energy)
|
|
||||||
end
|
|
||||||
|
|
||||||
@ -1,245 +0,0 @@
|
|||||||
|
|
||||||
|
|
||||||
subroutine run(N_st,energy)
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(out) :: energy(N_st)
|
|
||||||
|
|
||||||
integer :: i,j
|
|
||||||
|
|
||||||
double precision :: E_new, E_old, delta_e
|
|
||||||
integer :: iteration
|
|
||||||
double precision :: E_past(4)
|
|
||||||
|
|
||||||
integer :: n_it_mrcc_max
|
|
||||||
double precision :: thresh_mrcc
|
|
||||||
double precision, allocatable :: lambda(:)
|
|
||||||
allocate (lambda(N_states))
|
|
||||||
|
|
||||||
|
|
||||||
thresh_mrcc = thresh_dressed_ci
|
|
||||||
n_it_mrcc_max = n_it_max_dressed_ci
|
|
||||||
|
|
||||||
if(n_it_mrcc_max == 1) then
|
|
||||||
do j=1,N_states_diag
|
|
||||||
do i=1,N_det
|
|
||||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH psi_coef ci_energy_dressed
|
|
||||||
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
|
||||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
|
||||||
call save_wavefunction
|
|
||||||
energy(:) = ci_energy_dressed(:)
|
|
||||||
else
|
|
||||||
E_new = 0.d0
|
|
||||||
delta_E = 1.d0
|
|
||||||
iteration = 0
|
|
||||||
lambda = 1.d0
|
|
||||||
do while (delta_E > thresh_mrcc)
|
|
||||||
iteration += 1
|
|
||||||
print *, '==========================='
|
|
||||||
print *, 'MRCEPA0 Iteration', iteration
|
|
||||||
print *, '==========================='
|
|
||||||
print *, ''
|
|
||||||
E_old = sum(ci_energy_dressed)
|
|
||||||
call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
|
|
||||||
call diagonalize_ci_dressed(lambda)
|
|
||||||
E_new = sum(ci_energy_dressed)
|
|
||||||
delta_E = dabs(E_new - E_old)
|
|
||||||
call save_wavefunction
|
|
||||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
|
||||||
if (iteration >= n_it_mrcc_max) then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
|
|
||||||
energy(:) = ci_energy_dressed(:)
|
|
||||||
endif
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine print_cas_coefs
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer :: i,j
|
|
||||||
print *, 'CAS'
|
|
||||||
print *, '==='
|
|
||||||
do i=1,N_det_cas
|
|
||||||
print *, (psi_cas_coef(i,j), j=1,N_states)
|
|
||||||
call debug_det(psi_cas(1,1,i),N_int)
|
|
||||||
enddo
|
|
||||||
call write_double(6,ci_energy(1),"Initial CI energy")
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine run_pt2_old(N_st,energy)
|
|
||||||
implicit none
|
|
||||||
integer :: i,j,k
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(in) :: energy(N_st)
|
|
||||||
double precision :: pt2_redundant(N_st), pt2(N_st)
|
|
||||||
double precision :: norm_pert(N_st),H_pert_diag(N_st)
|
|
||||||
|
|
||||||
pt2_redundant = 0.d0
|
|
||||||
pt2 = 0d0
|
|
||||||
!if(lambda_mrcc_pt2(0) == 0) return
|
|
||||||
|
|
||||||
print*,'Last iteration only to compute the PT2'
|
|
||||||
|
|
||||||
print * ,'Computing the redundant PT2 contribution'
|
|
||||||
|
|
||||||
if (mrmode == 1) then
|
|
||||||
|
|
||||||
N_det_generators = lambda_mrcc_kept(0)
|
|
||||||
N_det_selectors = lambda_mrcc_kept(0)
|
|
||||||
|
|
||||||
do i=1,N_det_generators
|
|
||||||
j = lambda_mrcc_kept(i)
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
||||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
||||||
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
|
||||||
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
|
||||||
enddo
|
|
||||||
do k=1,N_st
|
|
||||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
||||||
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
N_det_generators = N_det_non_ref
|
|
||||||
N_det_selectors = N_det_non_ref
|
|
||||||
|
|
||||||
do i=1,N_det_generators
|
|
||||||
j = i
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
||||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
||||||
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
|
||||||
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
|
||||||
enddo
|
|
||||||
do k=1,N_st
|
|
||||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
||||||
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
||||||
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
|
||||||
|
|
||||||
call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag, N_st)
|
|
||||||
|
|
||||||
print * ,'Computing the remaining contribution'
|
|
||||||
|
|
||||||
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
|
||||||
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
|
||||||
|
|
||||||
N_det_generators = N_det_non_ref + N_det_ref
|
|
||||||
N_det_selectors = N_det_non_ref + N_det_ref
|
|
||||||
|
|
||||||
psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
|
|
||||||
psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
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||||||
psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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||||||
psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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||||||
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||||||
do i=N_det_ref+1,N_det_generators
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||||||
j = i-N_det_ref
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||||||
do k=1,N_int
|
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||||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
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||||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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||||||
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
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||||||
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
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||||||
enddo
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||||||
do k=1,N_st
|
|
||||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
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||||||
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
|
||||||
enddo
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||||||
enddo
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||||||
|
|
||||||
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
||||||
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
|
||||||
|
|
||||||
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
||||||
|
|
||||||
|
|
||||||
print *, "Redundant PT2 :",pt2_redundant
|
|
||||||
print *, "Full PT2 :",pt2
|
|
||||||
print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
|
|
||||||
pt2 = pt2 - pt2_redundant
|
|
||||||
|
|
||||||
print *, 'Final step'
|
|
||||||
print *, 'N_det = ', N_det
|
|
||||||
print *, 'N_states = ', N_states
|
|
||||||
print *, 'PT2 = ', pt2
|
|
||||||
print *, 'E = ', energy
|
|
||||||
print *, 'E+PT2 = ', energy+pt2
|
|
||||||
print *, '-----'
|
|
||||||
|
|
||||||
|
|
||||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine run_pt2(N_st,energy)
|
|
||||||
implicit none
|
|
||||||
integer :: i,j,k
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(in) :: energy(N_st)
|
|
||||||
double precision :: pt2(N_st)
|
|
||||||
double precision :: norm_pert(N_st),H_pert_diag(N_st)
|
|
||||||
|
|
||||||
pt2 = 0d0
|
|
||||||
!if(lambda_mrcc_pt2(0) == 0) return
|
|
||||||
|
|
||||||
print*,'Last iteration only to compute the PT2'
|
|
||||||
|
|
||||||
N_det_generators = N_det_cas
|
|
||||||
N_det_selectors = N_det_non_ref
|
|
||||||
|
|
||||||
do i=1,N_det_generators
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_generators(k,1,i) = psi_ref(k,1,i)
|
|
||||||
psi_det_generators(k,2,i) = psi_ref(k,2,i)
|
|
||||||
enddo
|
|
||||||
do k=1,N_st
|
|
||||||
psi_coef_generators(i,k) = psi_ref_coef(i,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do i=1,N_det
|
|
||||||
do k=1,N_int
|
|
||||||
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
|
|
||||||
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
|
|
||||||
enddo
|
|
||||||
do k=1,N_st
|
|
||||||
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
||||||
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
|
||||||
|
|
||||||
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
||||||
|
|
||||||
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
|
||||||
|
|
||||||
print *, 'Final step'
|
|
||||||
print *, 'N_det = ', N_det
|
|
||||||
print *, 'N_states = ', N_states
|
|
||||||
print *, 'PT2 = ', pt2
|
|
||||||
print *, 'E = ', energy
|
|
||||||
print *, 'E+PT2 = ', energy+pt2
|
|
||||||
print *, '-----'
|
|
||||||
|
|
||||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user