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Fixed the perturbation with psi_ref instead of psi_det

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This commit is contained in:
Emmanuel Giner 2016-11-25 23:07:45 +01:00
parent 67a37a145a
commit 8c6bb03a23
30 changed files with 499 additions and 250 deletions
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25
plugins/Generators_CAS/Generators_full/.gitignore vendored Normal file
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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
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f
Ezfio_files
Determinants
Integrals_Monoelec
MO_Basis
Utils
Pseudo
Bitmask
AO_Basis
Electrons
MOGuess
Nuclei
Hartree_Fock
Integrals_Bielec

1
plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES Normal file
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Determinants Hartree_Fock

61
plugins/Generators_CAS/Generators_full/README.rst Normal file
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======================
Generators_full Module
======================
All the determinants of the wave function are generators. In this way, the Full CI
space is explored.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. 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>`_
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. 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/plugins/Hartree_Fock>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L43>`_
Max degree of excitation (respect to HF) of the generators
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L3>`_
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L26>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L25>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L66>`_
Memo to skip useless selectors
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L58>`_
Size of the select_max array

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plugins/Generators_CAS/Generators_full/generators.irp.f Normal file
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use bitmasks
BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the number of generators is 1 : the
! Hartree-Fock determinant
END_DOC
integer :: i
double precision :: norm
call write_time(output_determinants)
norm = 0.d0
N_det_generators = N_det
do i=1,N_det
norm = norm + psi_average_norm_contrib_sorted(i)
if (norm >= threshold_generators) then
N_det_generators = i
exit
endif
enddo
N_det_generators = max(N_det_generators,1)
call write_int(output_determinants,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
integer :: i, k
psi_coef_generators = 0.d0
psi_det_generators = 0_bit_kind
do i=1,N_det_generators
do k=1,N_int
psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
enddo
psi_coef_generators(i,:) = psi_coef_sorted(i,:)
enddo
END_PROVIDER
BEGIN_PROVIDER [integer, degree_max_generators]
implicit none
BEGIN_DOC
! Max degree of excitation (respect to HF) of the generators
END_DOC
integer :: i,degree
degree_max_generators = 0
do i = 1, N_det_generators
call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
if(degree .gt. degree_max_generators)then
degree_max_generators = degree
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, size_select_max]
implicit none
BEGIN_DOC
! Size of the select_max array
END_DOC
size_select_max = 10000
END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
implicit none
BEGIN_DOC
! Memo to skip useless selectors
END_DOC
select_max = huge(1.d0)
END_PROVIDER

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16
plugins/Generators_CAS/generators.irp.f
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@ -9,14 +9,14 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
logical :: good
call write_time(output_determinants)
N_det_generators = 0
do i=1,N_det
do i=1,N_det_ref
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), psi_ref(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_ref(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
enddo
if (good) then
@ -41,14 +41,14 @@ END_PROVIDER
integer :: i, k, l, m
logical :: good
m=0
do i=1,N_det
do i=1,N_det_ref
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), psi_ref(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_ref(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
enddo
if (good) then
@ -58,8 +58,8 @@ END_PROVIDER
if (good) then
m = m+1
do k=1,N_int
psi_det_generators(k,1,m) = psi_det(k,1,i)
psi_det_generators(k,2,m) = psi_det(k,2,i)
psi_det_generators(k,1,m) = psi_ref(k,1,i)
psi_det_generators(k,2,m) = psi_ref(k,2,i)
enddo
psi_coef_generators(m,:) = psi_coef(m,:)
endif

2
plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS
Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS MRPT_Utils

41
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -629,6 +629,44 @@ END_PROVIDER
call sort_det(psi_non_ref_sorted, psi_non_ref_sorted_idx, N_det_non_ref, N_int)
END_PROVIDER
BEGIN_PROVIDER [ double precision, rho_mrpt, (N_det_non_ref, N_states) ]
implicit none
integer :: i, j, k
double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states)
double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states)
do i = 1, N_det_non_ref
do j = 1, N_det_ref
do k = 1, N_States
coef_array(j) = psi_ref_coef(j,k)
enddo
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,i), N_int, Hij_array(j))
call get_delta_e_dyall(psi_ref(1,1,j),psi_non_ref(1,1,i),coef_array,hij_array(j),delta_e)
print*,delta_e(:)
do k = 1, N_states
delta_e_Array(j,k) = delta_e(k)
enddo
enddo
do k = 1, N_states
do j = 1, N_det_Ref
coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k)
enddo
enddo
do k = 1, N_States
if(dabs(coef_mrpt(k)) .le.1.d-10)then
rho_mrpt(i,k) = 0.d0
exit
endif
print*,k,psi_non_ref_coef(i,k) , coef_mrpt(k)
if(psi_non_ref_coef(i,k) / coef_mrpt(k) .lt.0d0)then
rho_mrpt(i,k) = 1.d0
else
rho_mrpt(i,k) = psi_non_ref_coef(i,k) / coef_mrpt(k)
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, dIj_unique, (hh_nex, N_states) ]
&BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ]
@ -983,6 +1021,9 @@ double precision function get_dij_index(II, i, s, Nint)
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
get_dij_index = get_dij_index
else if(lambda_type == 3) then
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
get_dij_index = HIi * rho_mrpt(i, s)
end if
end function

2
plugins/MRPT/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
MRPT_Utils Selectors_full Generators_full
MRPT_Utils Selectors_full Psiref_CAS Generators_CAS

0
src/MRPT_Utils/EZFIO.cfg → plugins/MRPT_Utils/EZFIO.cfg
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0
src/MRPT_Utils/H_apply.irp.f → plugins/MRPT_Utils/H_apply.irp.f
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0
src/MRPT_Utils/NEEDED_CHILDREN_MODULES → plugins/MRPT_Utils/NEEDED_CHILDREN_MODULES
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0
src/MRPT_Utils/README.rst → plugins/MRPT_Utils/README.rst
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214
src/MRPT_Utils/energies_cas.irp.f → plugins/MRPT_Utils/energies_cas.irp.f
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)]
integer :: i
double precision :: energies(N_states)
do i = 1, N_states
call u0_H_dyall_u0(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states,i)
call u0_H_dyall_u0(energies,psi_active,psi_ref_coef,n_det_ref,psi_det_size,psi_det_size,N_states,i)
energy_cas_dyall(i) = energies(i)
print*, 'energy_cas_dyall(i)', energy_cas_dyall(i)
enddo
@ -15,7 +15,7 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall_no_exchange, (N_states)]
integer :: i
double precision :: energies(N_states)
do i = 1, N_states
call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states,i)
call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_ref_coef,n_det_ref,psi_det_size,psi_det_size,N_states,i)
energy_cas_dyall_no_exchange(i) = energies(i)
print*, 'energy_cas_dyall(i)_no_exchange', energy_cas_dyall_no_exchange(i)
enddo
@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)]
double precision :: norm_out(N_states)
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
use bitmasks
integer :: iorb
@ -44,7 +44,7 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)]
spin_exc = ispin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -53,8 +53,8 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)]
enddo
do state_target = 1,N_states
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
one_creat(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -72,7 +72,7 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)]
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb
integer :: state_target
@ -84,7 +84,7 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)]
spin_exc = ispin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -93,8 +93,8 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)]
enddo
do state_target = 1, N_states
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
one_anhil(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -113,7 +113,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states)
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb
integer :: state_target
@ -130,7 +130,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states)
spin_exc_j = jspin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -139,10 +139,10 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states)
enddo
do state_target = 1 , N_states
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -163,7 +163,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb
integer :: state_target
@ -181,7 +181,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)
spin_exc_j = jspin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -189,10 +189,10 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)
enddo
enddo
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -213,7 +213,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb
integer :: state_target
double precision :: energies(n_states)
@ -229,7 +229,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
spin_exc_j = jspin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -238,14 +238,14 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2
enddo
do state_target = 1, N_states
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
!if(orb_i == orb_j .and. ispin .ne. jspin)then
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target)
!else
! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
! one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
!endif
enddo
@ -268,7 +268,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb
integer :: korb
@ -291,7 +291,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
spin_exc_k = kspin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -301,12 +301,12 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
do state_target = 1, N_states
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -330,7 +330,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb
integer :: korb
@ -353,7 +353,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
spin_exc_k = kspin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -362,12 +362,12 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
enddo
do state_target = 1, N_states
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -391,7 +391,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb
integer :: korb
@ -414,7 +414,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2
spin_exc_k = kspin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -423,12 +423,12 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2
enddo
do state_target = 1, N_states
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -452,7 +452,7 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb
integer :: korb
@ -475,7 +475,7 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2
spin_exc_k = kspin
do i = 1, n_det
do j = 1, n_states
psi_in_out_coef(i,j) = psi_coef(i,j)
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -484,12 +484,12 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2
enddo
do state_target = 1, N_states
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target)
enddo
enddo
@ -515,7 +515,7 @@ END_PROVIDER
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb,i_ok
integer :: state_target
@ -543,8 +543,8 @@ END_PROVIDER
enddo
do i = 1, n_det
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_ref(j,1,i)
psi_in_out(j,2,i) = psi_ref(j,2,i)
enddo
call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok)
if(i_ok.ne.1)then
@ -552,10 +552,10 @@ END_PROVIDER
call debug_det(psi_in_out,N_int)
print*, 'pb, i_ok ne 0 !!!'
endif
call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij)
call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij)
do j = 1, n_states
double precision :: coef,contrib
coef = psi_coef(i,j) !* psi_coef(i,j)
coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j)
psi_in_out_coef(i,j) = coef * hij
norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j)
enddo
@ -571,7 +571,7 @@ END_PROVIDER
norm(j,ispin) = 1.d0/dsqrt(norm(j,ispin))
endif
enddo
do i = 1, N_det
do i = 1, N_det_ref
do j = 1, N_states
psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin)
norm_bis(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j)
@ -584,8 +584,8 @@ END_PROVIDER
do state_target = 1, N_states
energies_alpha_beta(state_target, ispin) = 0.d0
if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then
! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
energies_alpha_beta(state_target, ispin) += energies(state_target)
endif
enddo
@ -616,7 +616,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: jorb,i_ok,aorb,orb_a
integer :: state_target
@ -643,8 +643,8 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta
do ispin = 1,2
do i = 1, n_det
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_ref(j,1,i)
psi_in_out(j,2,i) = psi_ref(j,2,i)
enddo
call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_a,ispin,i_ok)
if(i_ok.ne.1)then
@ -652,11 +652,11 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta
psi_in_out_coef(i,j) = 0.d0
enddo
else
call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij)
call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij)
do j = 1, n_states
double precision :: coef,contrib
coef = psi_coef(i,j) !* psi_coef(i,j)
psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij
coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j)
psi_in_out_coef(i,j) = sign(coef,psi_ref_coef(i,j)) * hij
norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j)
enddo
endif
@ -671,7 +671,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta
endif
enddo
double precision :: norm_bis(N_states,2)
do i = 1, N_det
do i = 1, N_det_ref
do j = 1, N_states
psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin)
norm_bis(j,ispin) += psi_in_out_coef(i,j)* psi_in_out_coef(i,j)
@ -684,7 +684,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta
do state_target = 1, N_states
energies_alpha_beta(state_target, ispin) = 0.d0
if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
energies_alpha_beta(state_target, ispin) += energies(state_target)
endif
enddo
@ -715,7 +715,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states))
integer :: iorb,jorb,i_ok,aorb,orb_a
integer :: state_target
@ -742,8 +742,8 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State
do ispin = 1,2
do i = 1, n_det
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_ref(j,1,i)
psi_in_out(j,2,i) = psi_ref(j,2,i)
enddo
call do_mono_excitation(psi_in_out(1,1,i),orb_a,orb_v,ispin,i_ok)
if(i_ok.ne.1)then
@ -751,11 +751,11 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State
psi_in_out_coef(i,j) = 0.d0
enddo
else
call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij)
call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij)
do j = 1, n_states
double precision :: coef,contrib
coef = psi_coef(i,j) !* psi_coef(i,j)
psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij
coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j)
psi_in_out_coef(i,j) = sign(coef,psi_ref_coef(i,j)) * hij
norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j)
enddo
endif
@ -770,7 +770,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State
endif
enddo
double precision :: norm_bis(N_states,2)
do i = 1, N_det
do i = 1, N_det_ref
do j = 1, N_states
psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin)
norm_bis(j,ispin) += psi_in_out_coef(i,j)* psi_in_out_coef(i,j)
@ -783,8 +783,8 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State
do state_target = 1, N_states
energies_alpha_beta(state_target, ispin) = 0.d0
if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then
! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target)
! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
energies_alpha_beta(state_target, ispin) += energies(state_target)
endif
enddo
@ -812,38 +812,38 @@ END_PROVIDER
subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from_1h1p_singles)
implicit none
double precision , intent(inout) :: matrix_1h1p(N_det,N_det,N_states)
double precision , intent(inout) :: matrix_1h1p(N_det_ref,N_det_ref,N_states)
double precision , intent(out) :: e_corr_from_1h1p_singles(N_states)
integer :: i,vorb,j
integer :: ispin,jspin
integer :: orb_i, hole_particle_i
integer :: orb_v
double precision :: norm_out(N_states),diag_elem(N_det),interact_psi0(N_det)
double precision :: norm_out(N_states),diag_elem(N_det_ref),interact_psi0(N_det_ref)
double precision :: delta_e_inact_virt(N_states)
integer(bit_kind), allocatable :: psi_in_out(:,:,:)
double precision, allocatable :: psi_in_out_coef(:,:)
double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:),interact_cas(:,:)
double precision, allocatable :: delta_e_det(:,:)
use bitmasks
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states),H_matrix(N_det+1,N_det+1))
allocate (eigenvectors(size(H_matrix,1),N_det+1))
allocate (eigenvalues(N_det+1),interact_cas(N_det,N_det))
allocate (delta_e_det(N_det,N_det))
allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states),H_matrix(N_det_ref+1,N_det_ref+1))
allocate (eigenvectors(size(H_matrix,1),N_det_ref+1))
allocate (eigenvalues(N_det_ref+1),interact_cas(N_det_ref,N_det_ref))
allocate (delta_e_det(N_det_ref,N_det_ref))
integer :: iorb,jorb,i_ok
integer :: state_target
double precision :: energies(n_states)
double precision :: hij
double precision :: energies_alpha_beta(N_states,2)
double precision :: lamda_pt2(N_det)
double precision :: lamda_pt2(N_det_ref)
double precision :: accu(N_states),norm
double precision :: amplitudes_alpha_beta(N_det,2)
double precision :: delta_e_alpha_beta(N_det,2)
double precision :: amplitudes_alpha_beta(N_det_ref,2)
double precision :: delta_e_alpha_beta(N_det_ref,2)
double precision :: coef_array(N_states)
double precision :: coef_perturb(N_det)
double precision :: coef_perturb_bis(N_det)
double precision :: coef_perturb(N_det_ref)
double precision :: coef_perturb_bis(N_det_ref)
do vorb = 1,n_virt_orb
orb_v = list_virt(vorb)
@ -856,8 +856,8 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from
do ispin = 1,2
do i = 1, n_det
do j = 1, N_int
psi_in_out(j,1,i) = psi_det(j,1,i)
psi_in_out(j,2,i) = psi_det(j,2,i)
psi_in_out(j,1,i) = psi_ref(j,1,i)
psi_in_out(j,2,i) = psi_ref(j,2,i)
enddo
call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok)
if(i_ok.ne.1)then
@ -866,11 +866,11 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from
print*, 'pb, i_ok ne 0 !!!'
endif
interact_psi0(i) = 0.d0
do j = 1 , N_det
call i_H_j(psi_in_out(1,1,i),psi_det(1,1,j),N_int,hij)
call get_delta_e_dyall(psi_det(1,1,j),psi_in_out(1,1,i),coef_array,hij,delta_e_det(i,j))
do j = 1 , N_det_ref
call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,j),N_int,hij)
call get_delta_e_dyall(psi_ref(1,1,j),psi_in_out(1,1,i),coef_array,hij,delta_e_det(i,j))
interact_cas(i,j) = hij
interact_psi0(i) += hij * psi_coef(j,1)
interact_psi0(i) += hij * psi_ref_coef(j,1)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
@ -882,27 +882,27 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from
do state_target = 1, N_states
! Building the Hamiltonian matrix
H_matrix(1,1) = energy_cas_dyall(state_target)
do i = 1, N_det
do i = 1, N_det_ref
! interaction with psi0
H_matrix(1,i+1) = interact_psi0(i)!* psi_coef(i,state_target)
H_matrix(i+1,1) = interact_psi0(i)!* psi_coef(i,state_target)
H_matrix(1,i+1) = interact_psi0(i)!* psi_ref_coef(i,state_target)
H_matrix(i+1,1) = interact_psi0(i)!* psi_ref_coef(i,state_target)
! diagonal elements
H_matrix(i+1,i+1) = diag_elem(i) - delta_e_inact_virt(state_target)
! print*, 'H_matrix(i+1,i+1)',H_matrix(i+1,i+1)
do j = i+1, N_det
do j = i+1, N_det_ref
call i_H_j_dyall(psi_in_out(1,1,i),psi_in_out(1,1,j),N_int,hij)
H_matrix(i+1,j+1) = hij !0.d0 !
H_matrix(j+1,i+1) = hij !0.d0 !
enddo
enddo
call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1)
call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det_ref+1)
e_corr_from_1h1p_singles(state_target) += eigenvalues(1) - energy_cas_dyall(state_target)
do i = 1, N_det
do i = 1, N_det_ref
psi_in_out_coef(i,state_target) = eigenvectors(i+1,1)/eigenvectors(1,1)
coef_perturb(i) = 0.d0
do j = 1, N_det
coef_perturb(i) += psi_coef(j,state_target) * interact_cas(i,j) *1.d0/delta_e_det(i,j)
do j = 1, N_det_ref
coef_perturb(i) += psi_ref_coef(j,state_target) * interact_cas(i,j) *1.d0/delta_e_det(i,j)
enddo
coef_perturb_bis(i) = interact_psi0(i) / (eigenvalues(1) - H_matrix(i+1,i+1))
if(dabs(interact_psi0(i)) .gt. 1.d-12)then
@ -913,22 +913,22 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from
enddo
if(dabs(eigenvalues(1) - energy_cas_dyall(state_target)).gt.1.d-10)then
print*, ''
do i = 1, N_det+1
do i = 1, N_det_ref+1
write(*,'(100(F16.10))') H_matrix(i,:)
enddo
accu = 0.d0
do i = 1, N_det
do i = 1, N_det_ref
accu(state_target) += psi_in_out_coef(i,state_target) * interact_psi0(i)
enddo
print*, ''
print*, 'e corr diagonal ',accu(state_target)
accu = 0.d0
do i = 1, N_det
do i = 1, N_det_ref
accu(state_target) += coef_perturb(i) * interact_psi0(i)
enddo
print*, 'e corr perturb ',accu(state_target)
accu = 0.d0
do i = 1, N_det
do i = 1, N_det_ref
accu(state_target) += coef_perturb_bis(i) * interact_psi0(i)
enddo
print*, 'e corr perturb EN',accu(state_target)
@ -941,10 +941,10 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from
write(*,'(100(F16.10,X))')coef_perturb_bis(:)
endif
integer :: k
do k = 1, N_det
do i = 1, N_det
do k = 1, N_det_ref
do i = 1, N_det_ref
matrix_1h1p(i,i,state_target) += interact_cas(k,i) * interact_cas(k,i) * lamda_pt2(k)
do j = i+1, N_det
do j = i+1, N_det_ref
matrix_1h1p(i,j,state_target) += interact_cas(k,i) * interact_cas(k,j) * lamda_pt2(k)
matrix_1h1p(j,i,state_target) += interact_cas(k,i) * interact_cas(k,j) * lamda_pt2(k)
enddo

0
src/MRPT_Utils/excitations_cas.irp.f → plugins/MRPT_Utils/excitations_cas.irp.f
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42
plugins/MRPT_Utils/ezfio_interface.irp.f Normal file
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@ -0,0 +1,42 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/giner/qp_bis/quantum_package/src/MRPT_Utils/EZFIO.cfg
BEGIN_PROVIDER [ logical, do_third_order_1h1p ]
implicit none
BEGIN_DOC
! If true, compute the third order contribution for the 1h1p
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrpt_utils_do_third_order_1h1p(has)
if (has) then
call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p)
else
print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file'
stop 1
endif
END_PROVIDER
BEGIN_PROVIDER [ logical, pure_state_specific_mrpt2 ]
implicit none
BEGIN_DOC
! If true, diagonalize the dressed matrix for each state and do a state following of the initial states
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_mrpt_utils_pure_state_specific_mrpt2(has)
if (has) then
call ezfio_get_mrpt_utils_pure_state_specific_mrpt2(pure_state_specific_mrpt2)
else
print *, 'mrpt_utils/pure_state_specific_mrpt2 not found in EZFIO file'
stop 1
endif
END_PROVIDER

0
src/MRPT_Utils/fock_like_operators.irp.f → plugins/MRPT_Utils/fock_like_operators.irp.f
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0
src/MRPT_Utils/give_2h2p.irp.f → plugins/MRPT_Utils/give_2h2p.irp.f
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42
src/MRPT_Utils/mrpt_dress.irp.f → plugins/MRPT_Utils/mrpt_dress.irp.f
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@ -44,15 +44,15 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
integer :: N_miniList, leng
double precision :: delta_e(N_states),hij_tmp
integer :: index_i,index_j
double precision :: phase_array(N_det),phase
double precision :: phase_array(N_det_ref),phase
integer :: exc(0:2,2,2),degree
leng = max(N_det_generators, N_det)
leng = max(N_det_ref, N_det_ref)
allocate(miniList(Nint, 2, leng), idx_miniList(leng))
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
call create_minilist_find_previous(key_mask, psi_ref, miniList, i_generator-1, N_miniList, fullMatch, Nint)
if(fullMatch) then
return
@ -62,7 +62,7 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
if(N_tq > 0) then
call create_minilist(key_mask, psi_det, miniList, idx_miniList, N_det, N_minilist, Nint)
call create_minilist(key_mask, psi_ref, miniList, idx_miniList, N_det_ref, N_minilist, Nint)
end if
@ -79,18 +79,18 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
phase_array =0.d0
do i = 1,idx_alpha(0)
index_i = idx_alpha(i)
call i_h_j(tq(1,1,i_alpha),psi_det(1,1,index_i),Nint,hialpha)
call i_h_j(tq(1,1,i_alpha),psi_ref(1,1,index_i),Nint,hialpha)
double precision :: coef_array(N_states)
do i_state = 1, N_states
coef_array(i_state) = psi_coef(index_i,i_state)
coef_array(i_state) = psi_ref_coef(index_i,i_state)
enddo
if(dabs(hialpha).le.1.d-10)then
delta_e = 1.d+20
else
call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
endif
hij_array(index_i) = hialpha
call get_excitation(psi_det(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int)
call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int)
! phase_array(index_i) = phase
do i_state = 1,N_states
delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state)
@ -103,12 +103,12 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
call omp_set_lock( psi_ref_bis_lock(index_i) )
do j = 1, idx_alpha(0)
index_j = idx_alpha(j)
! call get_excitation(psi_det(1,1,index_i),psi_det(1,1,index_i),exc,degree,phase,N_int)
! call get_excitation(psi_ref(1,1,index_i),psi_ref(1,1,index_i),exc,degree,phase,N_int)
! if(index_j.ne.index_i)then
! if(phase_array(index_j) * phase_array(index_i) .ne. phase)then
! print*, phase_array(index_j) , phase_array(index_i) ,phase
! call debug_det(psi_det(1,1,index_i),N_int)
! call debug_det(psi_det(1,1,index_j),N_int)
! call debug_det(psi_ref(1,1,index_i),N_int)
! call debug_det(psi_ref(1,1,index_j),N_int)
! call debug_det(tq(1,1,i_alpha),N_int)
! stop
! endif
@ -126,14 +126,14 @@ end
BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ]
&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ]
&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ]
&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ]
gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators)
gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators)
call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int)
call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int)
BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_ref,2) ]
&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_ref,2) ]
&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_ref,2) ]
&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_ref,2) ]
gen_det_sorted(:,:,:,1) = psi_ref(:,:,:N_det_ref)
gen_det_sorted(:,:,:,2) = psi_ref(:,:,:N_det_ref)
call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_ref, N_int)
call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_ref, N_int)
END_PROVIDER
@ -159,7 +159,7 @@ subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N
logical, external :: is_connected_to
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_ref)
integer,intent(in) :: N_miniList
@ -172,7 +172,7 @@ subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N
cycle
end if
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det_ref)) then
N_tq += 1
do k=1,N_int
tq(k,1,N_tq) = det_buffer(k,1,i)

176
src/MRPT_Utils/mrpt_utils.irp.f → plugins/MRPT_Utils/mrpt_utils.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ]
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ]
@ -11,7 +11,7 @@
&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h2p, (N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
! Dressing matrix in N_det_ref basis
END_DOC
integer :: i,j,m
integer :: i_state
@ -21,17 +21,17 @@
delta_ij = 0.d0
allocate (delta_ij_tmp(N_det,N_det,N_states))
allocate (delta_ij_tmp(N_det_ref,N_det_ref,N_states))
! 1h
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h(delta_ij_tmp,N_det)
call H_apply_mrpt_1h(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -41,12 +41,12 @@
! 1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1p(delta_ij_tmp,N_det)
call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -56,15 +56,15 @@
! 1h1p
delta_ij_tmp = 0.d0
call H_apply_mrpt_1h1p(delta_ij_tmp,N_det)
call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref)
double precision :: e_corr_from_1h1p_singles(N_states)
!call give_singles_and_partial_doubles_1h1p_contrib(delta_ij_tmp,e_corr_from_1h1p_singles)
!call give_1h1p_only_doubles_spin_cross(delta_ij_tmp)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -78,9 +78,9 @@
call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -91,12 +91,12 @@
! 2h
delta_ij_tmp = 0.d0
call H_apply_mrpt_2h(delta_ij_tmp,N_det)
call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -106,12 +106,12 @@
! 2p
delta_ij_tmp = 0.d0
call H_apply_mrpt_2p(delta_ij_tmp,N_det)
call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -122,12 +122,12 @@
! 1h2p
delta_ij_tmp = 0.d0
call give_1h2p_contrib(delta_ij_tmp)
!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -138,12 +138,12 @@
! 2h1p
delta_ij_tmp = 0.d0
call give_2h1p_contrib(delta_ij_tmp)
!!!! call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
!!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -153,12 +153,12 @@
! 2h2p
delta_ij_tmp = 0.d0
!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref)
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do i = 1, N_det_ref
do j = 1, N_det_ref
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
enddo
@ -169,7 +169,7 @@
double precision :: contrib_2h2p(N_states)
call give_2h2p(contrib_2h2p)
do i_state = 1, N_states
do i = 1, N_det
do i = 1, N_det_ref
delta_ij(i,i,i_state) += contrib_2h2p(i_state)
enddo
second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
@ -180,10 +180,10 @@
! total
accu = 0.d0
do i_state = 1, N_states
do i = 1, N_det
do i = 1, N_det_ref
! write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
do j = i_state, N_det
accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
do j = i_state, N_det_ref
accu(i_state) += delta_ij(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
enddo
enddo
second_order_pt_new(i_state) = accu(i_state)
@ -195,13 +195,15 @@
END_PROVIDER
BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det,N_det,N_states)]
BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det_ref,N_det_ref,N_states)]
implicit none
integer :: i,j,i_state
double precision :: hij
do i_state = 1, N_states
do i = 1,N_det
do j = 1,N_det
Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij(j,i,i_state)
do i = 1,N_det_ref
do j = 1,N_det_ref
call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij)
Hmatrix_dressed_pt2_new(j,i,i_state) = hij + delta_ij(j,i,i_state)
enddo
enddo
enddo
@ -209,13 +211,15 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det,N_det,N_states)]
BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det_ref,N_det_ref,N_states)]
implicit none
integer :: i,j,i_state
double precision :: hij
do i_state = 1, N_states
do i = 1,N_det
do j = i,N_det
Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = H_matrix_all_dets(j,i) &
do i = 1,N_det_ref
do j = i,N_det_ref
call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij)
Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = hij &
+ 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) )
Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
enddo
@ -224,7 +228,7 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ]
BEGIN_DOC
! Eigenvectors/values of the CI matrix
@ -243,18 +247,18 @@ END_PROVIDER
double precision, allocatable :: s2_eigvalues(:)
double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:)
double precision :: overlap(N_det)
double precision :: overlap(N_det_ref)
double precision, allocatable :: psi_tmp(:)
! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors
do j=1,min(N_states,N_det)
do i=1,N_det
CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j)
do j=1,min(N_states,N_det_ref)
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = psi_ref_coef(i,j)
enddo
enddo
do j=min(N_states,N_det)+1,N_states_diag
do i=1,N_det
do j=min(N_states,N_det_ref)+1,N_states_diag
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0
enddo
enddo
@ -265,33 +269,33 @@ END_PROVIDER
stop
else if (diag_algorithm == "Lapack") then
allocate (eigenvectors(N_det,N_det))
allocate (eigenvalues(N_det))
allocate (eigenvectors(N_det_ref,N_det_ref))
allocate (eigenvalues(N_det_ref))
if(pure_state_specific_mrpt2)then
allocate (hmatrix_tmp(N_det,N_det))
allocate (iorder(N_det))
allocate (psi_tmp(N_det))
allocate (hmatrix_tmp(N_det_ref,N_det_ref))
allocate (iorder(N_det_ref))
allocate (psi_tmp(N_det_ref))
print*,''
print*,'***************************'
do i_state = 1, N_states !! Big loop over states
print*,''
print*,'Diagonalizing with the dressing for state',i_state
do i = 1, N_det
do j = 1, N_det
do i = 1, N_det_ref
do j = 1, N_det_ref
hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
enddo
enddo
call lapack_diag(eigenvalues,eigenvectors, &
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref)
write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix'
print*,''
print*,'Calculating the overlap for ...'
do i = 1, N_det
do i = 1, N_det_ref
overlap(i) = 0.d0
iorder(i) = i
print*,'eigenvector',i
do j = 1, N_det
overlap(i)+= psi_coef(j,i_state) * eigenvectors(j,i)
do j = 1, N_det_ref
overlap(i)+= psi_ref_coef(j,i_state) * eigenvectors(j,i)
enddo
overlap(i) = -dabs(overlap(i))
print*,'energy = ',eigenvalues(i) + nuclear_repulsion
@ -305,26 +309,26 @@ END_PROVIDER
print*,'with the overlap of ',dabs(overlap(1))
print*,'and an energy of ',eigenvalues(iorder(1)) + nuclear_repulsion
print*,'Calculating the S^2 value ...'
do i=1,N_det
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,i_state) = eigenvectors(i,iorder(1))
psi_tmp(i) = eigenvectors(i,iorder(1))
enddo
CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1))
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det,psi_det,N_int,1,N_det)
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det_ref,psi_det,N_int,1,N_det_ref)
print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state)
enddo
else
call lapack_diag(eigenvalues,eigenvectors, &
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref)
CI_electronic_dressed_pt2_new_energy(:) = 0.d0
if (s2_eig) then
i_state = 0
allocate (s2_eigvalues(N_det))
allocate(index_good_state_array(N_det),good_state_array(N_det))
allocate (s2_eigvalues(N_det_ref))
allocate(index_good_state_array(N_det_ref),good_state_array(N_det_ref))
good_state_array = .False.
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
N_det,size(eigenvectors,1))
do j=1,N_det
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det_ref,psi_det,N_int,&
N_det_ref,size(eigenvectors,1))
do j=1,N_det_ref
! Select at least n_states states with S^2 values closed to "expected_s2"
print*, eigenvalues(j)+nuclear_repulsion, s2_eigvalues(j)
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
@ -339,20 +343,20 @@ END_PROVIDER
if (i_state /= 0) then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i=1,N_det
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j))
CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det
do j = 1, N_det_ref
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states)then
exit
endif
do i=1,N_det
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j)
@ -362,15 +366,15 @@ END_PROVIDER
else
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' Within the ',N_det_ref,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
print*,' We did not find any state with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_dressed_pt2_new_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag,N_det)
do i=1,N_det
do j=1,min(N_states_diag,N_det_ref)
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
@ -380,11 +384,11 @@ END_PROVIDER
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,&
min(N_det,N_states_diag),size(eigenvectors,1))
call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det_ref,psi_det,N_int,&
min(N_det_ref,N_states_diag),size(eigenvectors,1))
! Select the "N_states_diag" states of lowest energy
do j=1,min(N_det,N_states)
do i=1,N_det
do j=1,min(N_det_ref,N_states)
do i=1,N_det_ref
CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
enddo
CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)

20
src/MRPT_Utils/new_way.irp.f → plugins/MRPT_Utils/new_way.irp.f
View File

@ -38,8 +38,8 @@ subroutine give_2h1p_contrib(matrix_2h1p)
active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
enddo
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
double precision :: delta_e(n_act_orb,2,N_states)
integer :: istate
integer :: index_orb_act_mono(N_det,3)
@ -232,8 +232,8 @@ subroutine give_1h2p_contrib(matrix_1h2p)
active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
enddo
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
double precision :: delta_e(n_act_orb,2,N_states)
integer :: istate
integer :: index_orb_act_mono(N_det,3)
@ -413,8 +413,8 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p)
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
integer :: istate
double precision :: hja,delta_e_inact_virt(N_states)
integer :: kspin,degree_scalar
@ -572,8 +572,8 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p)
integer :: accu_elec
double precision :: get_mo_bielec_integral
double precision :: hij,phase
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
integer :: istate
double precision :: hja,delta_e_act_virt(N_states)
integer :: kspin,degree_scalar
@ -715,8 +715,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p)
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
integer :: istate
double precision :: hja,delta_e_inact_virt(N_states)
integer(bit_kind) :: pert_det(N_int,2,n_act_orb,n_act_orb,2)

8
src/MRPT_Utils/new_way_second_order_coef.irp.f → plugins/MRPT_Utils/new_way_second_order_coef.irp.f
View File

@ -44,8 +44,8 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
perturb_dets_phase(a,2,1) = -1000.d0
enddo
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
double precision :: delta_e(n_act_orb,2,N_states)
integer :: istate
@ -379,8 +379,8 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
double precision :: accu_contrib
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
double precision :: delta_e(n_act_orb,2,N_states)
integer :: istate
integer :: index_orb_act_mono(N_det,6)

0
src/MRPT_Utils/psi_active_prov.irp.f → plugins/MRPT_Utils/psi_active_prov.irp.f
View File

8
src/MRPT_Utils/second_order_new.irp.f → plugins/MRPT_Utils/second_order_new.irp.f
View File

@ -22,8 +22,8 @@ subroutine give_1h2p_new(matrix_1h2p)
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
double precision :: accu_contrib(N_states)
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
double precision :: delta_e(n_act_orb,2,N_states)
double precision :: delta_e_inv(n_act_orb,2,N_states)
double precision :: delta_e_inactive_virt(N_states)
@ -502,8 +502,8 @@ subroutine give_2h1p_new(matrix_2h1p)
double precision :: delta_e_inv(n_act_orb,2,N_states)
double precision :: fock_operator_local(n_act_orb,n_act_orb,2)
double precision :: delta_e_inactive_virt(N_states)
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
double precision :: delta_e(n_act_orb,2,N_states)
integer :: istate
integer :: index_orb_act_mono(N_det,3)

4
src/MRPT_Utils/second_order_new_2p.irp.f → plugins/MRPT_Utils/second_order_new_2p.irp.f
View File

@ -21,8 +21,8 @@ subroutine give_2p_new(matrix_2p)
double precision :: active_int(n_act_orb,n_act_orb,2)
double precision :: hij,phase
double precision :: accu_contrib(N_states)
integer :: degree(N_det)
integer :: idx(0:N_det)
integer :: degree(N_det_Ref)
integer :: idx(0:N_det_Ref)
double precision :: delta_e(n_act_orb,n_act_orb,2,2,N_states)
double precision :: delta_e_inv(n_act_orb,n_act_orb,2,2,N_states)
double precision :: delta_e_inactive_virt(N_states)

0
src/MRPT_Utils/utils_bitmask.irp.f → plugins/MRPT_Utils/utils_bitmask.irp.f
View File

2
plugins/mrcepa0/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ

6
scripts/generate_h_apply.py
View File

@ -343,7 +343,7 @@ class H_apply(object):
"""
self.data["size_max"] = "8192"
self.data["initialization"] = """
PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
! PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
"""
if self.do_double_exc == True:
self.data["keys_work"] = """
@ -370,7 +370,7 @@ class H_apply(object):
double precision, intent(inout):: norm_pert(N_st)
double precision, intent(inout):: H_pert_diag(N_st)
double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
PROVIDE N_det_generators
! PROVIDE N_det_generators
do k=1,N_st
pt2(k) = 0.d0
norm_pert(k) = 0.d0
@ -478,7 +478,7 @@ class H_apply_zmq(H_apply):
double precision, intent(inout):: norm_pert(N_st)
double precision, intent(inout):: H_pert_diag(N_st)
double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
PROVIDE N_det_generators
! PROVIDE N_det_generators
do k=1,N_st
pt2(k) = 0.d0
norm_pert(k) = 0.d0

2
src/Determinants/H_apply_nozmq.template.f
View File

@ -17,7 +17,7 @@ subroutine $subroutine($params_main)
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map !psi_det_generators psi_coef_generators
nmax = mod( N_det_generators,nproc )

2
src/Determinants/H_apply_zmq.template.f
View File

@ -20,7 +20,7 @@ subroutine $subroutine($params_main)
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
! PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
integer(ZMQ_PTR), external :: new_zmq_pair_socket
integer(ZMQ_PTR) :: zmq_socket_pair