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conflicts minimized for merge

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This commit is contained in:
Emmanuel Giner 2016-11-02 17:39:39 +01:00
parent 05e641de97
commit d13853691a
25 changed files with 155 additions and 256 deletions
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9
config/ifort.cfg
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@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -O2 -xHost -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
# Debugging flags
#################
@ -50,9 +50,8 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback -fpe0
FCFLAGS : -xSSE2 -C
IRPF90_FLAGS : --openmp
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
# OpenMP flags
#################

12
plugins/Full_CI/EZFIO.cfg
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@ -8,3 +8,15 @@ type: double precision
doc: Calculated FCI energy + PT2
interface: ezfio
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 0.999
[threshold_selectors_pt2]
type: Threshold
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.

5
plugins/Full_CI/full_ci.irp.f
View File

@ -90,8 +90,9 @@ program full_ci
call diagonalize_CI
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = 1.d0
threshold_generators = 0.999d0
threshold_generators = threshold_generators_pt2
threshold_selectors = threshold_selectors_pt2
SOFT_TOUCH threshold_generators threshold_selectors
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'

4
plugins/Full_CI/full_ci_no_skip.irp.f
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@ -73,6 +73,10 @@ program full_ci
call diagonalize_CI
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_generators = threshold_generators_pt2
threshold_selectors = threshold_selectors_pt2
SOFT_TOUCH threshold_generators threshold_selectors
! print*,'The thres'
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)

40
plugins/MRPT_Utils/excitations_cas.irp.f
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@ -270,7 +270,7 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -291,31 +291,31 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -333,15 +333,15 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -360,15 +360,15 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -494,7 +494,7 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -518,7 +518,7 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
if(exc(1,1,1) == exc(1,2,2) .and. exc(1,2,1) == exc(1,1,2))then
hij = 0.d0
else
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
@ -526,14 +526,14 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map)
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
@ -551,14 +551,14 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -577,14 +577,14 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo

12
plugins/MRPT_Utils/fock_like_operators.irp.f
View File

@ -51,7 +51,7 @@
double precision :: accu_coulomb,accu_exchange(2)
double precision :: na,nb,ntot
double precision :: coulomb, exchange
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: j_act_orb,k_act_orb,i_inact_core_orb
integer :: i_state
@ -75,8 +75,8 @@
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
ntot = na + nb
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
coulomb = get_mo_bielec_integral(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange
@ -97,7 +97,7 @@
double precision :: accu_coulomb,accu_exchange(2)
double precision :: na,nb,ntot
double precision :: coulomb, exchange
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: j_act_orb,i_virt_orb,k_act_orb
integer :: i_state
! TODO : inverse loop of i_state
@ -122,8 +122,8 @@
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb,i_state)
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb,i_state)
ntot = na + nb
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
coulomb = get_mo_bielec_integral(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
exchange = get_mo_bielec_integral(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
accu_coulomb += 2.d0 * ntot * coulomb
accu_exchange(1) += 2.d0 * na * exchange
accu_exchange(2) += 2.d0 * nb * exchange

26
plugins/MRPT_Utils/new_way.irp.f
View File

@ -15,7 +15,7 @@ subroutine give_2h1p_contrib(matrix_2h1p)
integer(bit_kind) :: det_tmp(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
!matrix_2h1p = 0.d0
@ -34,8 +34,8 @@ subroutine give_2h1p_contrib(matrix_2h1p)
! take all the integral you will need for i,j,r fixed
do a = 1, n_act_orb
aorb = list_act(a)
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
active_int(a,1) = get_mo_bielec_integral(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
enddo
integer :: degree(N_det)
@ -209,7 +209,7 @@ subroutine give_1h2p_contrib(matrix_1h2p)
integer(bit_kind) :: det_tmp(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
!matrix_1h2p = 0.d0
@ -228,8 +228,8 @@ subroutine give_1h2p_contrib(matrix_1h2p)
! take all the integral you will need for i,j,r fixed
do a = 1, n_act_orb
aorb = list_act(a)
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
active_int(a,1) = get_mo_bielec_integral(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
enddo
integer :: degree(N_det)
@ -406,7 +406,7 @@ subroutine give_1h1p_contrib(matrix_1h1p)
integer(bit_kind) :: det_tmp(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
integer :: degree(N_det)
@ -474,10 +474,10 @@ subroutine give_1h1p_contrib(matrix_1h1p)
endif
call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int)
if(ispin == jspin )then
hij = -get_mo_bielec_integral_schwartz(iorb,aorb,rorb,borb,mo_integrals_map) &
+ get_mo_bielec_integral_schwartz(iorb,aorb,borb,rorb,mo_integrals_map)
hij = -get_mo_bielec_integral(iorb,aorb,rorb,borb,mo_integrals_map) &
+ get_mo_bielec_integral(iorb,aorb,borb,rorb,mo_integrals_map)
else
hij = get_mo_bielec_integral_schwartz(iorb,borb,rorb,aorb,mo_integrals_map)
hij = get_mo_bielec_integral(iorb,borb,rorb,aorb,mo_integrals_map)
endif
hij = hij * phase
double precision :: hij_test
@ -530,7 +530,7 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p)
double precision :: hij_det_pert(n_inact_orb,n_virt_orb,2,N_states)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
integer :: degree(N_det)
@ -690,7 +690,7 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p)
double precision :: hij_det_pert(n_act_orb,n_virt_orb,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: hij,phase
integer :: degree(N_det)
integer :: idx(0:N_det)
@ -832,7 +832,7 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p)
integer(bit_kind) :: det_tmp(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
integer :: degree(N_det)

12
plugins/MRPT_Utils/new_way_second_order_coef.irp.f
View File

@ -16,7 +16,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
integer(bit_kind) :: det_tmp_j(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
integer :: index_orb_act_mono(N_det,6)
@ -36,8 +36,8 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
! take all the integral you will need for i,j,r fixed
do a = 1, n_act_orb
aorb = list_act(a)
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
active_int(a,1) = get_mo_bielec_integral(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
perturb_dets_phase(a,1,1) = -1000.d0
perturb_dets_phase(a,1,2) = -1000.d0
perturb_dets_phase(a,2,2) = -1000.d0
@ -375,7 +375,7 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
integer(bit_kind) :: det_tmp_j(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
double precision :: accu_contrib
@ -410,8 +410,8 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
! take all the integral you will need for i,j,r fixed
do a = 1, n_act_orb
aorb = list_act(a)
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
active_int(a,1) = get_mo_bielec_integral(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
perturb_dets_phase(a,1,1) = -1000.d0
perturb_dets_phase(a,1,2) = -1000.d0
perturb_dets_phase(a,2,2) = -1000.d0

12
plugins/MRPT_Utils/second_order_new.irp.f
View File

@ -18,7 +18,7 @@ subroutine give_1h2p_new(matrix_1h2p)
integer(bit_kind) :: det_tmp_j(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
double precision :: accu_contrib(N_states)
@ -63,8 +63,8 @@ subroutine give_1h2p_new(matrix_1h2p)
! take all the integral you will need for i,j,r fixed
do a = 1, n_act_orb
aorb = list_act(a)
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
active_int(a,1) = get_mo_bielec_integral(iorb,aorb,rorb,vorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange
perturb_dets_phase(a,1,1) = -1000.d0
perturb_dets_phase(a,1,2) = -1000.d0
perturb_dets_phase(a,2,2) = -1000.d0
@ -495,7 +495,7 @@ subroutine give_2h1p_new(matrix_2h1p)
integer(bit_kind) :: det_tmp(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,2)
double precision :: hij,phase
integer :: i_hole,i_part
@ -531,8 +531,8 @@ subroutine give_2h1p_new(matrix_2h1p)
! take all the integral you will need for i,j,r fixed
do a = 1, n_act_orb
aorb = list_act(a)
active_int(a,1) = get_mo_bielec_integral_schwartz(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral_schwartz(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
active_int(a,1) = get_mo_bielec_integral(iorb,jorb,rorb,aorb,mo_integrals_map) ! direct
active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange
perturb_dets_phase(a,1,1) = -1000.d0
perturb_dets_phase(a,1,2) = -1000.d0
perturb_dets_phase(a,2,2) = -1000.d0

6
plugins/MRPT_Utils/second_order_new_2p.irp.f
View File

@ -17,7 +17,7 @@ subroutine give_2p_new(matrix_2p)
integer(bit_kind) :: det_tmp_j(N_int,2)
integer :: exc(0:2,2,2)
integer :: accu_elec
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: active_int(n_act_orb,n_act_orb,2)
double precision :: hij,phase
double precision :: accu_contrib(N_states)
@ -62,8 +62,8 @@ subroutine give_2p_new(matrix_2p)
aorb = list_act(a)
do b = 1, n_act_orb
borb = list_act(b)
active_int(a,b,1) = get_mo_bielec_integral_schwartz(aorb,borb,rorb,vorb,mo_integrals_map) ! direct ( a--> r | b--> v )
active_int(a,b,2) = get_mo_bielec_integral_schwartz(aorb,borb,vorb,rorb,mo_integrals_map) ! exchange ( b--> r | a--> v )
active_int(a,b,1) = get_mo_bielec_integral(aorb,borb,rorb,vorb,mo_integrals_map) ! direct ( a--> r | b--> v )
active_int(a,b,2) = get_mo_bielec_integral(aorb,borb,vorb,rorb,mo_integrals_map) ! exchange ( b--> r | a--> v )
perturb_dets_phase(a,b,1,1) = -1000.d0
perturb_dets_phase(a,b,1,2) = -1000.d0
perturb_dets_phase(a,b,2,2) = -1000.d0

1
plugins/Perturbation/EZFIO.cfg
View File

@ -17,3 +17,4 @@ doc: The selection process stops when the energy ratio variational/(variational+
is equal to var_pt2_ratio
interface: ezfio,provider,ocaml
default: 0.75

1
plugins/Properties/EZFIO.cfg
View File

@ -9,3 +9,4 @@ type: double precision
doc: threshold for the values of the alpha/beta two body dm evaluation
interface: ezfio,provider,ocaml
default: 0.000001

2
plugins/Properties/hyperfine_constants.irp.f
View File

@ -151,7 +151,7 @@ subroutine print_hcc
integer :: i,j
print*,'Z AU GAUSS MHZ cm^-1'
do i = 1, nucl_num
write(*,'(I2,X,F3.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
write(*,'(I2,X,F4.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
enddo
end

3
plugins/Selectors_full/selectors.irp.f
View File

@ -20,8 +20,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
norm = norm + psi_average_norm_contrib_sorted(i)
if (norm > threshold_selectors) then
! N_det_selectors = i-1
N_det_selectors = i
N_det_selectors = i-1
exit
endif
enddo

24
src/Bitmask/bitmask_cas_routines.irp.f
View File

@ -1,7 +1,8 @@
use bitmasks
integer function number_of_holes(key_in)
use bitmasks
! function that returns the number of holes in the inact space
BEGIN_DOC
! Function that returns the number of holes in the inact space
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i
@ -104,8 +105,9 @@ end
integer function number_of_particles(key_in)
use bitmasks
BEGIN_DOC
! function that returns the number of particles in the virtual space
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i
@ -208,12 +210,13 @@ use bitmasks
end
logical function is_a_two_holes_two_particles(key_in)
use bitmasks
BEGIN_DOC
! logical function that returns True if the determinant 'key_in'
! belongs to the 2h-2p excitation class of the DDCI space
! this is calculated using the CAS_bitmask that defines the active
! orbital space, the inact_bitmasl that defines the inactive oribital space
! and the virt_bitmask that defines the virtual orbital space
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i,i_diff
@ -403,8 +406,9 @@ use bitmasks
integer function number_of_holes_verbose(key_in)
use bitmasks
BEGIN_DOC
! function that returns the number of holes in the inact space
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i
@ -432,7 +436,9 @@ end
integer function number_of_particles_verbose(key_in)
BEGIN_DOC
! function that returns the number of particles in the inact space
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i
@ -458,7 +464,6 @@ integer function number_of_particles_verbose(key_in)
end
logical function is_a_1h1p(key_in)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
@ -470,7 +475,6 @@ use bitmasks
end
logical function is_a_1h2p(key_in)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
@ -482,7 +486,6 @@ use bitmasks
end
logical function is_a_2h1p(key_in)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
@ -494,7 +497,6 @@ use bitmasks
end
logical function is_a_1h(key_in)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
@ -506,7 +508,6 @@ use bitmasks
end
logical function is_a_1p(key_in)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
@ -518,7 +519,6 @@ use bitmasks
end
logical function is_a_2p(key_in)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
@ -530,7 +530,6 @@ use bitmasks
end
logical function is_a_2h(key_in)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
@ -542,7 +541,6 @@ use bitmasks
end
logical function is_i_in_virtual(i)
use bitmasks
implicit none
integer,intent(in) :: i
integer(bit_kind) :: key(N_int)

4
src/Determinants/EZFIO.cfg
View File

@ -127,13 +127,13 @@ default: 0.
[store_full_H_mat]
type: logical
doc: If True, the Davidson diagonalization is performed by storring the full H matrix up to n_det_max_stored. Be carefull, it can cost a lot of memory but can also save a lot of CPU time
doc: If True, the Davidson diagonalization is performed by storing the full H matrix up to n_det_max_stored. Be careful, it can cost a lot of memory but can also save a lot of CPU time
interface: ezfio,provider,ocaml
default: False
[n_det_max_stored]
type: Det_number_max
doc: Maximum number of determinants for which the full H matrix is stored. Be carefull, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb.
doc: Maximum number of determinants for which the full H matrix is stored. Be careful, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb.
interface: ezfio,provider,ocaml
default: 90000

2
src/Determinants/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Integrals_Monoelec Integrals_Bielec Hartree_Fock
Integrals_Monoelec Integrals_Bielec

12
src/Determinants/diagonalize_CI.irp.f
View File

@ -77,14 +77,10 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
print*, '------------- In Davidson '
call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
print*, '------------- Out Davidson '
do j=1,N_states_diag
print*, '------------- In S^2'
call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
print*, '------------- Out S^2'
enddo
@ -103,7 +99,6 @@ END_PROVIDER
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
s2_eigvalues(j) = s2
print*, 's2 in lapack',s2
print*, eigenvalues(j) + nuclear_repulsion
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2-expected_s2).le.0.3d0)then
@ -219,12 +214,6 @@ END_PROVIDER
do i = 1, N_det
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
enddo
! call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
! print*,'e = ',CI_electronic_energy(j)
! print*,'<e> = ',e_0
! call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),s2)
! print*,'s^2 = ',CI_eigenvectors_s2(j)
! print*,'<s^2>= ',s2
enddo
deallocate(e_array,iorder)
@ -269,7 +258,6 @@ END_PROVIDER
endif
deallocate(s2_eigvalues)
endif
print*, 'out provider'
END_PROVIDER

104
src/Determinants/slater_rules.irp.f
View File

@ -443,7 +443,7 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -469,31 +469,31 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -512,15 +512,15 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -541,15 +541,15 @@ subroutine i_H_j_new(key_i,key_j,Nint,hij)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -583,7 +583,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -614,7 +614,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
@ -622,24 +622,24 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -658,15 +658,15 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
! do k = 1, elec_alpha_num
! i = occ(k,1)
! if (.not.has_mipi(i)) then
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
! miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
! miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
! has_mipi(i) = .True.
! endif
! enddo
! do k = 1, elec_beta_num
! i = occ(k,2)
! if (.not.has_mipi(i)) then
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
! has_mipi(i) = .True.
! endif
! enddo
@ -687,15 +687,15 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
! do k = 1, elec_beta_num
! i = occ(k,2)
! if (.not.has_mipi(i)) then
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
! miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
! miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
! has_mipi(i) = .True.
! endif
! enddo
! do k = 1, elec_alpha_num
! i = occ(k,1)
! if (.not.has_mipi(i)) then
! mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
! mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
! has_mipi(i) = .True.
! endif
! enddo
@ -731,7 +731,7 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
integer,intent(out) :: exc(0:2,2,2)
integer,intent(out) :: degree
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -756,31 +756,31 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -798,15 +798,15 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -825,15 +825,15 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -867,7 +867,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -894,7 +894,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral_schwartz( &
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
@ -904,22 +904,22 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
else if (exc(0,1,1) == 2) then
! Double alpha
print*,'phase hij = ',phase
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
print*,get_mo_bielec_integral_schwartz( &
print*,get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map)
print*,get_mo_bielec_integral_schwartz( &
print*,get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
@ -928,23 +928,23 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
else if (exc(0,1,2) == 2) then
! Double beta
print*,'phase hij = ',phase
print*, get_mo_bielec_integral_schwartz( &
print*, get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map )
print*, get_mo_bielec_integral_schwartz( &
print*, get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map)
hij = phase*(get_mo_bielec_integral_schwartz( &
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral_schwartz( &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
@ -962,15 +962,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
@ -989,15 +989,15 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo

15
src/Determinants/test_3d.irp.f
View File

@ -1,15 +0,0 @@
program test_3d
implicit none
integer :: i,npt
double precision :: dx,domain,x_min,x,step_function_becke
!domain = 5.d0
!npt = 100
!dx = domain/dble(npt)
!x_min = -0.5d0 * domain
!x = x_min
!do i = 1, npt
! write(33,*)x,step_function_becke(x)
! x += dx
!enddo
end

18
src/Determinants/test_two_body.irp.f
View File

@ -1,18 +0,0 @@
program test
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
integer :: i,j,k,l
do i = 1, n_act_orb
do j = 1, n_act_orb
do k = 1, n_act_orb
enddo
enddo
enddo
end

35
src/Determinants/utils.irp.f
View File

@ -8,13 +8,9 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
double precision :: hij
integer :: degree(N_det),idx(0:N_det)
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
!$OMP PARALLEL DO SCHEDULE(GUIDED) PRIVATE(i,j,hij,degree,idx,k) &
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
do i =1,N_det
! call get_excitation_degree_vector(psi_det,psi_det(1,1,i),degree,N_int,N_det,idx)
! do k =1, idx(0)
! j = idx(k)
! if(j.lt.i)cycle
do j = i, N_det
call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
H_matrix_all_dets(i,j) = hij
@ -25,32 +21,3 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
END_PROVIDER
subroutine provide_big_matrix_stored_with_current_dets(sze,dets_in,big_matrix_stored)
use bitmasks
integer, intent(in) :: sze
integer(bit_kind), intent(in) :: dets_in(N_int,2,sze)
double precision, intent(out) :: big_matrix_stored(sze,sze)
integer :: i,j,k
double precision :: hij
integer :: degree(N_det),idx(0:N_det)
call i_H_j(dets_in(1,1,1),dets_in(1,1,1),N_int,hij)
print*, 'providing big_matrix_stored'
print*, n_det_max_stored
!$OMP PARALLEL DO SCHEDULE(GUIDED) PRIVATE(i,j,hij,degree,idx,k) &
!$OMP SHARED (sze, dets_in, N_int,big_matrix_stored)
do i =1,sze
! call get_excitation_degree_vector(dets_in,dets_in(1,1,i),degree,N_int,sze,idx)
! do k =1, idx(0)
! j = idx(k)
do j = i, sze
if(j.lt.i)cycle
call i_H_j(dets_in(1,1,i),dets_in(1,1,j),N_int,hij)
big_matrix_stored(i,j) = hij
big_matrix_stored(j,i) = hij
enddo
enddo
!$OMP END PARALLEL DO
print*, 'big_matrix_stored provided !!'
end

6
src/Integrals_Bielec/integrals_3_index.irp.f
View File

@ -2,17 +2,17 @@
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num_align,mo_tot_num, mo_tot_num)]
implicit none
integer :: i,j,k,l
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
double precision :: integral
do k = 1, mo_tot_num
do i = 1, mo_tot_num
do j = 1, mo_tot_num
l = j
integral = get_mo_bielec_integral_schwartz(i,j,k,l,mo_integrals_map)
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_mo_bielec_integral_schwartz(i,j,l,k,mo_integrals_map)
integral = get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo

26
src/Integrals_Bielec/map_integrals.irp.f
View File

@ -294,28 +294,6 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
get_mo_bielec_integral = dble(tmp)
end
double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
use map_module
implicit none
BEGIN_DOC
! Returns one integral <ij|kl> in the MO basis
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
PROVIDE mo_bielec_integrals_in_map
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
else
tmp = 0.d0
endif
get_mo_bielec_integral_schwartz = dble(tmp)
end
double precision function mo_bielec_integral(i,j,k,l)
implicit none
@ -323,9 +301,9 @@ double precision function mo_bielec_integral(i,j,k,l)
! Returns one integral <ij|kl> in the MO basis
END_DOC
integer, intent(in) :: i,j,k,l
double precision :: get_mo_bielec_integral_schwartz
double precision :: get_mo_bielec_integral
PROVIDE mo_bielec_integrals_in_map
mo_bielec_integral = get_mo_bielec_integral_schwartz(i,j,k,l,mo_integrals_map)
mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
return
end

20
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -1447,22 +1447,6 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_schwartz,(mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Needed to compute Schwartz inequalities
END_DOC
integer :: i,k
do i=1,mo_tot_num
do k=1,mo_tot_num
mo_bielec_integral_schwartz(k,i) = 1.d10
enddo
enddo
END_PROVIDER
subroutine clear_mo_map
implicit none
@ -1470,7 +1454,7 @@ subroutine clear_mo_map
! 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_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti
FREE mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map
@ -1478,7 +1462,7 @@ end
subroutine provide_all_mo_integrals
implicit none
provide mo_integrals_map mo_bielec_integral_schwartz mo_bielec_integral_jj mo_bielec_integral_jj_anti
provide mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti
provide mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map
end