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Merge branch 'master' of git://github.com/LCPQ/quantum_package

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Conflicts:
	src/NEEDED_MODULES
This commit is contained in:
Anthony Scemama 2015-04-02 12:08:13 +02:00
commit b797a9ed69
19 changed files with 544 additions and 79 deletions
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4
scripts/generate_h_apply.py
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@ -220,7 +220,7 @@ class H_apply(object):
self.data["printout_always"] = """
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
delta_pt2(k) = pt2(k) - pt2_old(k)
enddo
"""
@ -275,7 +275,7 @@ class H_apply(object):
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
!$ call omp_set_lock(lck)
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
! delta_pt2(k) = 0.d0
! pt2_old(k) = 0.d0
! pt2(k) = select_max(i_generator)

29
src/CAS_SD_selected/cas_sd.irp.f
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@ -54,4 +54,33 @@ program full_ci
exit
endif
enddo
! Check that it is a CAS-SD
logical :: in_cas
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_generators
do i=1,N_det_generators
do k=i,N_det_generators
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)
enddo
call debug_det(psi_det_generators(1,1,i),N_int)
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max
do i=1,N_det
in_cas = .False.
degree_min = 1000
do k=1,N_det_generators
call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
degree_min = min(degree_min,degree)
enddo
if (degree_min > 2) then
print *, 'Error : This is not a CAS-SD : '
print *, 'Excited determinant:', degree_min
call debug_det(psi_det(1,1,k),N_int)
stop
endif
enddo
end

32
src/Dets/H_apply_template.f
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@ -421,32 +421,32 @@ subroutine $subroutine($params_main)
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
enddo
enddo
if($do_double_excitations)then
call $subroutine_diexc(psi_generators(1,1,i_generator), &
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, 0 $params_post)
endif
if($do_mono_excitations)then
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, 0 $params_post)
endif
@ -481,33 +481,33 @@ subroutine $subroutine($params_main)
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not (psi_generators(k,ispin,i_generator)) )
not (psi_det_generators(k,ispin,i_generator)) )
enddo
enddo
if($do_double_excitations)then
call $subroutine_diexc(psi_generators(1,1,i_generator), &
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, iproc $params_post)
endif
if($do_mono_excitations)then
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, iproc $params_post)
endif

61
src/Dets/connected_to_ref.irp.f
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@ -60,6 +60,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
integer*8, external :: det_search_key
logical :: is_in_wavefunction
is_in_wavefunction = .False.
get_index_in_psi_det_sorted_bit = 0
ibegin = 1
iend = N_det+1
@ -93,9 +94,10 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
endif
enddo
i += 1
if (i > N_det) then
return
endif
! if (i > N_det) then
! return
! endif
!DIR$ FORCEINLINE
do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
@ -104,50 +106,49 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
continue
else
is_in_wavefunction = .True.
!DEC$ LOOP COUNT MIN(3)
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. &
(key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
is_in_wavefunction = .False.
exit
endif
enddo
if (is_in_wavefunction) then
get_index_in_psi_det_sorted_bit = i
exit
! return
endif
endif
i += 1
if (i > N_det) then
return
! exit
exit
! return
endif
enddo
if (is_in_wavefunction) then
get_index_in_psi_det_sorted_bit = i
endif
! DEBUG is_in_wf
! if (is_in_wavefunction) then
! degree = 1
! do i=1,N_det
! integer :: degree
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! exit
! endif
! enddo
! if (degree /=0) then
! stop 'pouet 1'
! endif
! else
! do i=1,N_det
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! stop 'pouet 2'
! endif
! enddo
! endif
if (is_in_wavefunction) then
degree = 1
do i=1,N_det
integer :: degree
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then
exit
endif
enddo
if (degree /=0) then
stop 'pouet 1'
endif
else
do i=1,N_det
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then
stop 'pouet 2'
endif
enddo
endif
! END DEBUG is_in_wf
end

18
src/Generators_CAS/generators.irp.f
View File

@ -15,9 +15,9 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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_det(k,1,1)) ) .and. ( &
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_det(k,2,1)) )
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
enddo
if (good) then
exit
@ -31,7 +31,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(output_dets,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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
@ -46,9 +47,9 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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_det(k,1,1)) ) .and. ( &
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_det(k,2,1)) )
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
enddo
if (good) then
exit
@ -57,10 +58,11 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
if (good) then
m = m+1
do k=1,N_int
psi_generators(k,1,m) = psi_det(k,1,i)
psi_generators(k,2,m) = psi_det(k,2,i)
psi_det_generators(k,1,m) = psi_det(k,1,i)
psi_det_generators(k,2,m) = psi_det(k,2,i)
enddo
! call debug_det(psi_generators(1,1,m),N_int)
psi_coef_generators(m,:) = psi_coef(m,:)
! call debug_det(psi_det_generators(1,1,m),N_int)
endif
enddo

10
src/Generators_full/generators.irp.f
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@ -34,7 +34,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(output_dets,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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
@ -43,9 +44,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
integer :: i, k
do i=1,N_det
do k=1,N_int
psi_generators(k,1,i) = psi_det_sorted(k,1,i)
psi_generators(k,2,i) = psi_det_sorted(k,2,i)
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
@ -58,7 +60,7 @@ BEGIN_PROVIDER [integer, degree_max_generators]
integer :: i,degree
degree_max_generators = 0
do i = 1, N_det_generators
call get_excitation_degree(HF_bitmask,psi_generators(1,1,i),degree,N_int)
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

10
src/Generators_restart/generators.irp.f
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@ -17,8 +17,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,N_det_generators) ]
&BEGIN_PROVIDER [ double precision, psi_generators_coef, (N_det_generators,N_states)
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
! read wf
@ -29,11 +29,11 @@ END_PROVIDER
if(ifirst == 0)then
do i=1,N_det_generators
do k=1,N_int
psi_generators(k,1,i) = psi_det(k,1,i)
psi_generators(k,2,i) = psi_det(k,2,i)
psi_det_generators(k,1,i) = psi_det(k,1,i)
psi_det_generators(k,2,i) = psi_det(k,2,i)
enddo
do k = 1, N_states
psi_generators_coef(i,k) = psi_coef(i,k)
psi_coef_generators(i,k) = psi_coef(i,k)
enddo
enddo
ifirst = 1

0
src/MRCC/ASSUMPTIONS.rst Normal file
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26
src/MRCC/H_apply.irp.f Normal file
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@ -0,0 +1,26 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("mrcc")
s.data["parameters"] = ", delta_ij_sd_, Ndet_sd"
s.data["declarations"] += """
integer, intent(in) :: Ndet_sd
double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
"""
s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
s.data["params_post"] += ", delta_ij_sd_, Ndet_sd"
s.data["params_main"] += "delta_ij_sd_, Ndet_sd"
s.data["decls_main"] += """
integer, intent(in) :: Ndet_sd
double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
"""
s.data["finalization"] = ""
s.data["copy_buffer"] = ""
s.data["generate_psi_guess"] = ""
s.data["size_max"] = "256"
print s
END_SHELL

6
src/MRCC/Makefile Normal file
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@ -0,0 +1,6 @@
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common

2
src/MRCC/NEEDED_MODULES Normal file
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@ -0,0 +1,2 @@
AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

14
src/MRCC/README.rst Normal file
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@ -0,0 +1,14 @@
-4.142795384334731
4.695183071437694E-002
Determinant 64
---------------------------------------------
000000000000002E|000000000000002E
|-+++-+----------------------------------------------------------|
|-+++-+----------------------------------------------------------|
CAS-SD: -4.14214374069306
: -4.14230904320551
E0 = -11.5634986758976

43
src/MRCC/mrcc.irp.f Normal file
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@ -0,0 +1,43 @@
program mrcc
implicit none
read_wf = .True.
TOUCH read_wf
call run
end
subroutine run
implicit none
print *, N_det
print *, N_det_cas
print *, N_det_sd
! call update_generators
integer :: i
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, psi_cas_coefs(i,:)
call debug_det(psi_cas(1,1,i),N_int)
enddo
! print *, 'SD'
! print *, '=='
! do i=1,N_det_sd
! print *, psi_sd_coefs(i,:)
! call debug_det(psi_sd(1,1,i),N_int)
! enddo
!
print *, 'MRCC'
print *, '===='
print *, ci_energy(:)
print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
print *, ci_energy_dressed(:)
! print *, 'max', maxval(delta_ij_sd)
! print *, 'min', minval(delta_ij_sd)
!
! do i=1,N_det
! print '(10(F10.6,X))', delta_ij(i,1:N_det,1)
! enddo
end

190
src/MRCC/mrcc_dress.irp.f Normal file
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@ -0,0 +1,190 @@
subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint, iproc
integer, intent(in) :: Ndet_sd
double precision, intent(inout) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,m
integer :: new_size
logical :: is_in_wavefunction
integer :: degree(psi_det_size)
integer :: idx(0:psi_det_size)
logical :: good
integer(bit_kind) :: tq(Nint,2,n_selected)
integer :: N_tq, c_ref
integer :: connected_to_ref
N_tq = 0
do i=1,N_selected
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
i_generator,N_det_generators)
if (c_ref /= 0) then
cycle
endif
! Select determinants that are triple or quadruple excitations
! from the CAS
good = .True.
call get_excitation_degree_vector(psi_cas,det_buffer(1,1,i),degree,Nint,N_det_cas,idx)
do k=1,idx(0)
if (degree(k) < 3) then
good = .False.
exit
endif
enddo
if (good) then
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
N_tq += 1
do k=1,N_int
tq(k,1,N_tq) = det_buffer(k,1,i)
tq(k,2,N_tq) = det_buffer(k,2,i)
enddo
endif
endif
enddo
! Compute <k|H|a><a|H|j> / (E0 - Haa)
double precision :: hka, haa
double precision :: haj
double precision :: f(N_states)
do i=1,N_tq
call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
do m=1,N_states
f(m) = 1.d0/(ci_electronic_energy(m)-haa)
enddo
do k=1,idx(0)
call i_h_j(tq(1,1,i),psi_sd(1,1,idx(k)),Nint,hka)
do j=k,idx(0)
call i_h_j(tq(1,1,i),psi_sd(1,1,idx(j)),Nint,haj)
do m=1,N_states
delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
enddo
enddo
enddo
enddo
end
BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in SD basis
END_DOC
delta_ij_sd = 0.d0
call H_apply_mrcc(delta_ij_sd,N_det_sd)
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
delta_ij = 0.d0
do m=1,N_states
do j=1,N_det_sd
do i=1,N_det_sd
delta_ij(idx_sd(i),idx_sd(j),m) = delta_ij_sd(i,j,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
implicit none
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
if (i==j) then
print *, i, delta_ij(i,j,1), h_matrix_all_dets(i,j)
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
if (diag_algorithm == "Davidson") then
stop 'use Lapack'
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
else if (diag_algorithm == "Lapack") then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
do i=1,N_det
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
enddo
integer :: i_state
double precision :: s2
i_state = 0
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
endif
if (i_state.ge.N_states_diag) then
exit
endif
enddo
deallocate(eigenvectors,eigenvalues)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the dressed CI matrix
END_DOC
integer :: j
character*(8) :: st
call write_time(output_Dets)
do j=1,N_states_diag
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
write(st,'(I4)') j
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
enddo
END_PROVIDER

150
src/MRCC/mrcc_utils.irp.f Normal file
View File

@ -0,0 +1,150 @@
use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
implicit none
BEGIN_DOC
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC
logical :: exists
integer :: i
PROVIDE ezfio_filename
call ezfio_has_bitmasks_cas(exists)
if (exists) then
call ezfio_get_bitmasks_cas(cas_bitmask)
else
do i=1,N_cas_bitmask
cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det_cas ]
implicit none
BEGIN_DOC
! Number of generator detetrminants
END_DOC
integer :: i,k,l
logical :: good
call write_time(output_dets)
N_det_cas = 0
do i=1,N_det
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_det(k,1,1)) ) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
enddo
if (good) then
exit
endif
enddo
if (good) then
N_det_cas += 1
endif
enddo
N_det_cas = max(N_det_cas, 1)
call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_cas) ]
&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_cas,n_states) ]
&BEGIN_PROVIDER [ integer, idx_cas, (N_det_cas) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
integer :: i, k, l, m
logical :: good
m=0
do i=1,N_det
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_det(k,1,1)) ) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
enddo
if (good) then
exit
endif
enddo
if (good) then
m = m+1
do k=1,N_int
psi_cas(k,1,m) = psi_det(k,1,i)
psi_cas(k,2,m) = psi_det(k,2,i)
enddo
idx_cas(m) = i
do k=1,N_states
psi_cas_coefs(m,k) = psi_coef(i,k)
enddo
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
&BEGIN_PROVIDER [ integer, idx_sd, (N_det) ]
&BEGIN_PROVIDER [ integer, N_det_sd]
implicit none
BEGIN_DOC
! SD
END_DOC
integer :: i_sd,j,k
integer :: degree
logical :: in_cas
i_sd =0
do k=1,N_det
in_cas = .False.
do j=1,N_det_cas
call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int)
if (degree == 0) then
in_cas = .True.
exit
endif
enddo
if (.not.in_cas) then
double precision :: hij
i_sd += 1
psi_sd(1:N_int,1:2,i_sd) = psi_det(1:N_int,1:2,k)
psi_sd_coefs(i_sd,1:N_states) = psi_coef(k,1:N_states)
idx_sd(i_sd) = k
endif
enddo
N_det_sd = i_sd
END_PROVIDER
BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! cm/<Psi_0|H|D_m>
END_DOC
integer :: i,k
double precision :: ihpsi(N_states)
do i=1,N_det_sd
call i_h_psi(psi_sd(1,1,i), psi_cas, psi_cas_coefs, N_int, N_det_cas, &
size(psi_cas_coefs,1), n_states, ihpsi)
double precision :: hij
do k=1,N_states
if (dabs(ihpsi(k)) < 1.d-6) then
lambda_mrcc(i,k) = 0.d0
else
lambda_mrcc(i,k) = psi_sd_coefs(i,k)/ihpsi(k)
lambda_mrcc(i,k) = min( lambda_mrcc (i,k),0.d0 )
endif
enddo
enddo
END_PROVIDER

3
src/Makefile.common
View File

@ -8,6 +8,9 @@ default:
veryclean:
clean_modules.sh
clean:
IN_MAKE=1 make clean
else # Called by scripts/build_module.sh
default: all .gitignore

2
src/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected MRCC

4
src/Perturbation/perturbation_template.f
View File

@ -25,7 +25,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
ASSERT (N_st > 0)
do i = 1,buffer_size
c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
if (c_ref /= 0) then
cycle
@ -76,7 +76,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
ASSERT (N_st > 0)
do i = 1,buffer_size
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
if (c_ref /= 0) then
cycle

17
src/SingleRefMethod/generators.irp.f
View File

@ -9,19 +9,20 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
N_det_generators = 1
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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
psi_generators = 0_bit_kind
psi_det_generators = 0_bit_kind
integer :: i,j,k
integer :: degree
do i=1,N_int
psi_generators(i,1,1) = HF_bitmask(i,1)
psi_generators(i,2,1) = HF_bitmask(i,2)
psi_det_generators(i,1,1) = HF_bitmask(i,1)
psi_det_generators(i,2,1) = HF_bitmask(i,2)
enddo
do j=1,N_det
@ -32,12 +33,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
endif
end do
do j=2,k
psi_generators(:,:,j) = psi_det(:,:,j-1)
enddo
do j=k+1,N_det
psi_generators(:,:,j) = psi_det(:,:,j)
enddo
psi_det_generators(:,:,1) = psi_det(:,:,j)
psi_coef_generators(1,:) = psi_coef_generators(j,:)
END_PROVIDER