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Added CAS-SCF module

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This commit is contained in:
Anthony Scemama 2015-11-30 19:36:18 +01:00
parent 1d58caea77
commit 6d05c72143
9 changed files with 302 additions and 17 deletions
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10
plugins/CASSCF/EZFIO.cfg Normal file
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@ -0,0 +1,10 @@
[energy]
type: double precision
doc: "Calculated CAS-SCF energy"
interface: ezfio
[energy_pt2]
type: double precision
doc: "Calculated selected CAS-SCF energy with PT2 correction"
interface: ezfio

39
plugins/CASSCF/H_apply.irp.f Normal file
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@ -0,0 +1,39 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("CAS_SD")
print s
s = H_apply("CAS_SD_selected_no_skip")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
print s
s = H_apply("CAS_SD_selected")
s.set_selection_pt2("epstein_nesbet_2x2")
print s
s = H_apply("CAS_SD_PT2")
s.set_perturbation("epstein_nesbet_2x2")
print s
s = H_apply("CAS_S",do_double_exc=False)
print s
s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
print s
s = H_apply("CAS_S_selected",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
print s
s = H_apply("CAS_S_PT2",do_double_exc=False)
s.set_perturbation("epstein_nesbet_2x2")
print s
END_SHELL

1
plugins/CASSCF/NEEDED_CHILDREN_MODULES Normal file
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Generators_CAS Perturbation Selectors_full

20
plugins/CASSCF/README.rst Normal file
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@ -0,0 +1,20 @@
======
CASSCF
======
This module is not a "real" CAS-SCF. It is an orbital optimization step done by :
1) Doing the CAS+SD
2) Taking one-electron density matrix
3) Cancelling all active-active rotations
4) Finding the order which matches with the input MOs
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

220
plugins/CASSCF/casscf.irp.f Normal file
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@ -0,0 +1,220 @@
program casscf
implicit none
BEGIN_DOC
! Optimize MOs and CI coefficients of the CAS
END_DOC
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer(bit_kind), allocatable :: generators_bitmask_save(:,:,:,:)
integer :: degree, N_generators_bitmask_save, N_det_ci
double precision :: E_old, E_CI
double precision :: selection_criterion_save, selection_criterion_min_save
integer :: N_det_old
integer :: i, j, k, l
integer :: i_bit, j_bit, i_int, j_int
integer(bit_kind), allocatable :: bit_tmp(:), cas_bm(:)
character*(64) :: label
allocate( pt2(N_states), norm_pert(N_states),H_pert_diag(N_states) )
allocate( generators_bitmask_save(N_int,2,6,N_generators_bitmask) )
allocate( bit_tmp(N_int), cas_bm(N_int) )
PROVIDE N_det_cas
N_det_old = 0
pt2 = 1.d0
E_CI = 1.d0
E_old = 0.d0
diag_algorithm = "Lapack"
selection_criterion_save = selection_criterion
selection_criterion_min_save = selection_criterion_min
cas_bm = 0_bit_kind
do i=1,N_cas_bitmask
do j=1,N_int
cas_bm(j) = ior(cas_bm(j), cas_bitmask(j,1,i))
cas_bm(j) = ior(cas_bm(j), cas_bitmask(j,2,i))
enddo
enddo
! Save CAS-SD bitmask
generators_bitmask_save = generators_bitmask
N_generators_bitmask_save = N_generators_bitmask
! Set the CAS bitmask
do i=1,6
generators_bitmask(:,:,i,:) = cas_bitmask
enddo
N_generators_bitmask = N_cas_bitmask
SOFT_TOUCH generators_bitmask N_generators_bitmask
! If the number of dets already in the file is larger than the requested
! number of determinants, truncate the wf
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
endif
! Start MCSCF iteration
! CAS-CI
! ------
E_old = E_CI
! Reset the selection criterion
selection_criterion = selection_criterion_save
selection_criterion_min = selection_criterion_min_save
SOFT_TOUCH selection_criterion_min selection_criterion selection_criterion_factor
! Set the CAS bitmask
do i=1,6
generators_bitmask(:,:,i,:) = cas_bitmask
enddo
N_generators_bitmask = N_cas_bitmask
SOFT_TOUCH generators_bitmask N_generators_bitmask
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_states))) > pt2_max)
N_det_old = N_det
call H_apply_CAS_SD_selected_no_skip(pt2, norm_pert, H_pert_diag, N_states)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
call save_wavefunction
print *, '======'
print *, 'CAS-CI'
print *, '======'
print *, ''
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E(CAS) = ', CI_energy
print *, 'E(CAS)+PT2 = ', CI_energy+pt2
print *, '-----'
print *, ''
E_CI = sum(CI_energy(1:N_states)+pt2(1:N_states))/dble(N_states)
call ezfio_set_casscf_energy(CI_energy(1))
if (abort_all) then
exit
endif
if (N_det == N_det_old) then
exit
endif
enddo
! Super-CI
! --------
selection_criterion_min = 1.d-12
selection_criterion = 1.d-12
! Set the CAS bitmask
generators_bitmask = generators_bitmask_save
N_generators_bitmask = N_generators_bitmask_save
SOFT_TOUCH generators_bitmask N_generators_bitmask selection_criterion selection_criterion_min selection_criterion_factor
N_det_ci = N_det
call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_states)
do i=1,mo_tot_num
i_int = ishft(i-1,-bit_kind_shift)+1
i_bit = j-ishft(i_int-1,bit_kind_shift)-1
bit_tmp(:) = 0_bit_kind
bit_tmp(i_int) = ibset(0_bit_kind,i_bit)
if (iand(bit_tmp(i_int), cas_bm(i_int)) == 0_bit_kind) then
! Not a CAS MO
cycle
endif
do j=1,mo_tot_num
if (j == i) then
cycle
endif
j_int = ishft(j-1,-bit_kind_shift)+1
j_bit = j-ishft(j_int-1,bit_kind_shift)-1
bit_tmp(:) = 0_bit_kind
bit_tmp(j_int) = ibset(0_bit_kind,j_bit)
if (iand(bit_tmp(j_int), cas_bm(j_int)) == 0_bit_kind) then
! Not a CAS MO
cycle
endif
! Now, both i and j are MOs of the CAS. De-couple them in the DM
one_body_dm_mo(i,j) = 0.d0
enddo
enddo
SOFT_TOUCH one_body_dm_mo
double precision :: mx, ov
double precision, allocatable :: mo_coef_old(:,:)
integer, allocatable :: iorder(:)
logical, allocatable :: selected(:)
allocate( mo_coef_old(size(mo_coef,1), size(mo_coef,2)), iorder(mo_tot_num), selected(mo_tot_num) )
mo_coef_old = mo_coef
label = "Canonical"
call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),size(one_body_dm_mo,2),label,-1)
selected = .False.
do j=1,mo_tot_num
mx = -1.d0
iorder(j) = j
do i=1,mo_tot_num
if (selected(i)) then
cycle
endif
ov = 0.d0
do l=1,ao_num
do k=1,ao_num
ov = ov + mo_coef_old(k,j) * ao_overlap(k,l) * mo_coef(l,i)
enddo
enddo
ov= dabs(ov)
if (ov > mx) then
mx = ov
iorder(j) = i
endif
enddo
selected( iorder(j) ) = .True.
enddo
mo_coef_old = mo_coef
do i=1,mo_tot_num
mo_coef(:,i) = mo_coef_old(:,iorder(i))
enddo
call save_mos
call write_double(6,E_CI,"Energy(CAS)")
deallocate( mo_coef_old )
deallocate( pt2, norm_pert,H_pert_diag )
deallocate( generators_bitmask_save )
deallocate( bit_tmp, cas_bm, iorder )
end

8
src/Bitmask/bitmasks.irp.f
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@ -262,13 +262,7 @@ END_PROVIDER
logical :: exists
integer :: j,i
integer :: i_hole,i_part,i_gen
PROVIDE ezfio_filename
!do j = 1, N_int
! inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
! inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
! virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
! virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
!enddo
n_inact_orb = 0
n_virt_orb = 0
if(N_generators_bitmask == 1)then

9
src/Integrals_Bielec/map_integrals.irp.f
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@ -424,15 +424,6 @@ integer*8 function get_mo_map_size()
get_mo_map_size = mo_integrals_map % n_elements
end
subroutine clear_mo_map
implicit none
BEGIN_DOC
! Frees the memory of the MO map
END_DOC
call map_deinit(mo_integrals_map)
FREE mo_integrals_map
end
BEGIN_TEMPLATE
subroutine dump_$ao_integrals(filename)

11
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -503,3 +503,14 @@ BEGIN_PROVIDER [ double precision, mo_bielec_integral_schwartz,(mo_tot_num,mo_to
enddo
END_PROVIDER
subroutine clear_mo_map
implicit none
BEGIN_DOC
! Frees the memory of the MO map
END_DOC
call map_deinit(mo_integrals_map)
FREE mo_integrals_map mo_bielec_integral_schwartz mo_bielec_integral_jj mo_bielec_integral_jj_anti
FREE mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map
end

1
src/MO_Basis/utils.irp.f
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@ -98,7 +98,6 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign)
call write_time(output_mo_basis)
mo_label = label
SOFT_TOUCH mo_coef mo_label
end
subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label)