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This commit is contained in:
Anthony Scemama 2022-11-30 08:54:10 +01:00
parent 5576bb6ccd
commit bfc090ff16
36 changed files with 438 additions and 153 deletions
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3
.gitignore vendored
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@ -5,7 +5,10 @@ build.ninja
.ninja_deps
bin/
lib/
lib64/
libexec/
config/qp_create_ninja.pickle
src/*/.gitignore
ezfio_interface.irp.f
share
*.swp

2
external/.gitignore vendored
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@ -1,2 +1,2 @@
#*
*

9
include/.gitignore vendored
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@ -1,8 +1 @@
zmq.h
gmp.h
zconf.h
zconf.h
zlib.h
zmq_utils.h
f77_zmq_free.h
f77_zmq.h
*

57
ocaml/.gitignore vendored
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@ -1,57 +0,0 @@
_build
element_create_db
element_create_db.byte
ezfio.ml
.gitignore
Git.ml
Input_ao_one_e_ints.ml
Input_ao_two_e_erf_ints.ml
Input_ao_two_e_ints.ml
Input_auto_generated.ml
Input_becke_numerical_grid.ml
Input_cassd.ml
Input_champ.ml
Input_cipsi.ml
Input_cipsi_tc_bi_ortho.ml
Input_cosgtos_ao_int.ml
Input_davidson_keywords.ml
Input_davidson.ml
Input_density_for_dft.ml
Input_determinants.ml
Input_dft_keywords.ml
Input_dressing.ml
Input_fci_tc_bi.ml
Input_general_mrci.ml
Input_mo_localization.ml
Input_mo_one_e_ints.ml
Input_mo_two_e_erf_ints.ml
Input_mo_two_e_ints.ml
Input_mpn.ml
Input_mu_of_r.ml
Input_nuclei.ml
Input_perturbation.ml
Input_pseudo.ml
Input_qmcchem.ml
Input_scf_utils.ml
Input_some_mu_of_r.ml
Input_tc_keywords.ml
Input_three_body_ints.ml
Input_trust_region.ml
Input_two_body_rdm.ml
Input_utils.ml
Input_utils_trust_region.ml
qp_create_ezfio
qp_create_ezfio.native
qp_edit
qp_edit.ml
qp_edit.native
qp_print_basis
qp_print_basis.native
qp_run
qp_run.native
qp_set_mo_class
qp_set_mo_class.native
qp_tunnel
qp_tunnel.native
qptypes_generator.byte
Qptypes.ml

2
ocaml/Makefile
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@ -29,7 +29,7 @@ tests: $(ALL_TESTS)
.gitignore: $(MLFILES) $(MLIFILES)
@for i in .gitignore ezfio.ml element_create_db Qptypes.ml Git.ml *.byte *.native _build $(ALL_EXE) $(ALL_TESTS) \
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
Input_*.ml \
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
do \
echo $$i ; \

3
scripts/.gitignore vendored
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@ -2,3 +2,6 @@
*.pyo
docopt.py
resultsFile/
verif_omp/a.out
src/*/Makefile
src/*/*/

11
src/.gitignore vendored Normal file
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@ -0,0 +1,11 @@
*
!README.rst
!*/
*/*
!*/*.*
*/*.o
*/build.ninja
*/ezfio_interface.irp.f
*/.gitignore
*/*.swp

7
src/ao_one_e_ints/pot_ao_ints.irp.f
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@ -38,11 +38,6 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
ao_integrals_n_e = 0.d0
! _
! /| / |_)
! | / | \
!
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
@ -106,7 +101,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
endif
IF(DO_PSEUDO) THEN
IF(do_pseudo) THEN
ao_integrals_n_e += ao_pseudo_integrals
ENDIF

80
src/cipsi/pt2_stoch_routines.irp.f
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@ -292,9 +292,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
! call omp_set_max_active_levels(1)
print '(A)', '========== ======================= ===================== ===================== ==========='
print '(A)', ' Samples Energy Variance Norm^2 Seconds'
print '(A)', '========== ======================= ===================== ===================== ==========='
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
print '(A)', ' Samples Energy PT2 Variance Norm^2 Convergence Seconds'
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
PROVIDE global_selection_buffer
@ -319,7 +319,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call set_multiple_levels_omp(.True.)
! call omp_set_max_active_levels(8)
print '(A)', '========== ======================= ===================== ===================== ==========='
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
do k=1,N_states
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
@ -417,6 +418,17 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
character(len=20) :: format_str1, str_error1, format_str2, str_error2
character(len=20) :: format_str3, str_error3, format_str4, str_error4
character(len=20) :: format_value1, format_value2, format_value3, format_value4
character(len=20) :: str_value1, str_value2, str_value3, str_value4
character(len=20) :: str_conv
double precision :: value1, value2, value3, value4
double precision :: error1, error2, error3, error4
integer :: size1,size2,size3,size4
double precision :: conv_crit
sending =.False.
rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
@ -540,14 +552,60 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
time1 = time
print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1)', c, &
pt2_data % pt2(pt2_stoch_istate) +E, &
pt2_data_err % pt2(pt2_stoch_istate), &
pt2_data % variance(pt2_stoch_istate), &
pt2_data_err % variance(pt2_stoch_istate), &
pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
value1 = pt2_data % pt2(pt2_stoch_istate) + E
error1 = pt2_data_err % pt2(pt2_stoch_istate)
value2 = pt2_data % pt2(pt2_stoch_istate)
error2 = pt2_data_err % pt2(pt2_stoch_istate)
value3 = pt2_data % variance(pt2_stoch_istate)
error3 = pt2_data_err % variance(pt2_stoch_istate)
value4 = pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate)
error4 = pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate)
! Max size of the values (FX.Y) with X=size
size1 = 15
size2 = 12
size3 = 12
size4 = 12
! To generate the format: number(error)
call format_w_error(value1,error1,size1,8,format_value1,str_error1)
call format_w_error(value2,error2,size2,8,format_value2,str_error2)
call format_w_error(value3,error3,size3,8,format_value3,str_error3)
call format_w_error(value4,error4,size4,8,format_value4,str_error4)
! value > string with the right format
write(str_value1,'('//format_value1//')') value1
write(str_value2,'('//format_value2//')') value2
write(str_value3,'('//format_value3//')') value3
write(str_value4,'('//format_value4//')') value4
! Convergence criterion
conv_crit = dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
write(str_conv,'(G10.3)') conv_crit
write(*,'(I10,X,X,A20,X,A16,X,A16,X,A16,X,A12,X,F10.1)') c,&
adjustl(adjustr(str_value1)//'('//str_error1(1:1)//')'),&
adjustl(adjustr(str_value2)//'('//str_error2(1:1)//')'),&
adjustl(adjustr(str_value3)//'('//str_error3(1:1)//')'),&
adjustl(adjustr(str_value4)//'('//str_error4(1:1)//')'),&
adjustl(str_conv),&
time-time0
! Old print
!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,1pE16.6,1pE16.6)', c, &
! pt2_data % pt2(pt2_stoch_istate) +E, &
! pt2_data_err % pt2(pt2_stoch_istate), &
! pt2_data % variance(pt2_stoch_istate), &
! pt2_data_err % variance(pt2_stoch_istate), &
! pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
! pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
! time-time0, &
! pt2_data % pt2(pt2_stoch_istate), &
! dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
! (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
if (stop_now .or. ( &
(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then

3
src/cipsi/slave_cipsi.irp.f
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@ -5,7 +5,6 @@ subroutine run_slave_cipsi
END_DOC
call set_multiple_levels_omp(.False.)
! call omp_set_max_active_levels(1)
distributed_davidson = .False.
read_wf = .False.
SOFT_TOUCH read_wf distributed_davidson
@ -173,10 +172,8 @@ subroutine run_slave_main
!---
call set_multiple_levels_omp(.True.)
! call omp_set_max_active_levels(8)
call davidson_slave_tcp(0)
call set_multiple_levels_omp(.False.)
! call omp_set_max_active_levels(1)
print *, mpi_rank, ': Davidson done'
!---

2
src/cis/cis.irp.f
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@ -74,7 +74,7 @@ subroutine run
print*,'******************************************************'
print*,'Excitation energies (au) (eV)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1)) * ha_to_ev
enddo
print*,''
endif

24
src/csf/configurations.irp.f
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@ -856,6 +856,7 @@ end subroutine
!end subroutine
!
BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_n_det, (N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
implicit none
@ -944,6 +945,29 @@ end subroutine
enddo
deallocate(dets, old_order)
integer :: ndet_conf
do i = 1, N_configuration
ndet_conf = psi_configuration_to_psi_det(2,i) - psi_configuration_to_psi_det(1,i) + 1
psi_configuration_n_det(i) = ndet_conf
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, n_elec_alpha_for_psi_configuration, (N_configuration)]
implicit none
integer :: i,j,k,l
integer(bit_kind) :: det_tmp(N_int,2),det_alpha(N_int)
n_elec_alpha_for_psi_configuration = 0
do i = 1, N_configuration
j = psi_configuration_to_psi_det(2,i)
det_tmp(:,:) = psi_det(:,:,j)
k = 0
do l = 1, N_int
det_alpha(N_int) = iand(det_tmp(l,1),psi_configuration(l,1,i))
k += popcnt(det_alpha(l))
enddo
n_elec_alpha_for_psi_configuration(i) = k
enddo
END_PROVIDER

1
src/csf/conversion.irp.f
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@ -10,7 +10,6 @@ BEGIN_PROVIDER [ double precision, psi_csf_coef, (N_csf, N_states) ]
call convertWFfromDETtoCSF(N_states, buffer, psi_csf_coef)
END_PROVIDER
subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
use cfunctions
use bitmasks

1
src/davidson/davidson_parallel.irp.f
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@ -509,7 +509,6 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
call set_multiple_levels_omp(.True.)
! call omp_set_max_active_levels(5)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()

2
src/davidson/davidson_parallel_csf.irp.f
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@ -465,7 +465,7 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
endif
call set_multiple_levels_omp(.True.)
! call omp_set_max_active_levels(4)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then

2
src/davidson/davidson_parallel_nos2.irp.f
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@ -465,7 +465,7 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
endif
call set_multiple_levels_omp(.True.)
! call omp_set_max_active_levels(4)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then

10
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -300,7 +300,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then
! if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
@ -310,10 +310,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
else
call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
endif
else
! Already computed in update below
continue
endif
! else
! ! Already computed in update below
! continue
! endif
if (dressing_state > 0) then

4
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -77,9 +77,9 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
!$OMP END PARALLEL
if (dressing_state > 0) then
do k = 1, N_st
do k=1,N_st
do i = 1, sze
do i=1,sze
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
enddo

12
src/determinants/density_matrix.irp.f
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@ -304,7 +304,7 @@ BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
c0_weight(i) = c0_weight(i) * c
enddo
else
c0_weight = 1.d0
c0_weight(:) = 1.d0
endif
END_PROVIDER
@ -321,7 +321,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
if (weight_one_e_dm == 0) then
state_average_weight(:) = c0_weight(:)
else if (weight_one_e_dm == 1) then
state_average_weight(:) = 1./N_states
state_average_weight(:) = 1.d0/N_states
else
call ezfio_has_determinants_state_average_weight(exists)
if (exists) then
@ -384,6 +384,14 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta
END_DOC
one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta
END_PROVIDER
subroutine get_occupation_from_dets(istate,occupation)
implicit none

6
src/determinants/slater_rules.irp.f
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@ -652,7 +652,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then
! Single alpha
m = exc(1,1,1)
@ -671,10 +670,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
end select
end
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
use bitmasks
implicit none
@ -1009,7 +1004,6 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
end
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
use bitmasks
implicit none

3
src/determinants/slater_rules_wee_mono.irp.f
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@ -282,9 +282,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
double precision :: get_two_e_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
ASSERT (Nint > 0)
@ -342,7 +340,6 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)

3
src/dressing/run_dress_slave.irp.f
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@ -73,7 +73,6 @@ subroutine run_dress_slave(thread,iproce,energy)
ending = dress_N_cp+1
ntask_tbd = 0
call set_multiple_levels_omp(.True.)
! call omp_set_max_active_levels(8)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
@ -86,7 +85,6 @@ subroutine run_dress_slave(thread,iproce,energy)
integer, external :: connect_to_taskserver
!$OMP CRITICAL
call set_multiple_levels_omp(.False.)
! call omp_set_max_active_levels(1)
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
print *, irp_here, ': Unable to connect to task server'
stop -1
@ -299,7 +297,6 @@ subroutine run_dress_slave(thread,iproce,energy)
!$OMP END PARALLEL
call set_multiple_levels_omp(.False.)
! call omp_set_max_active_levels(1)
! do i=0,dress_N_cp+1
! call omp_destroy_lock(lck_sto(i))
! end do

51
src/ezfio_files/trexio.irp.f Normal file
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@ -0,0 +1,51 @@
use trexio
BEGIN_PROVIDER [ logical, use_trexio ]
implicit none
BEGIN_DOC
! Returns the content of the QP_USE_TREXIO variable
END_DOC
character(32) :: buffer
call getenv('QP_USE_TREXIO', buffer)
if (trim(buffer) == '0') then
print *, 'Using EZFIO storage'
use_trexio = .False.
else
print *, 'Using TREXIO storage'
use_trexio = .True.
endif
END_PROVIDER
BEGIN_PROVIDER [ character*(1024), trexio_filename ]
implicit none
BEGIN_DOC
! Name of the TREXIO file.
END_DOC
trexio_filename = trim(ezfio_work_dir)//'/trexio.h5'
END_PROVIDER
BEGIN_PROVIDER [ integer(trexio_back_end_t), trexio_backend ]
implicit none
BEGIN_DOC
! Name of the TREXIO file.
END_DOC
trexio_backend = TREXIO_HDF5
END_PROVIDER
BEGIN_PROVIDER [ integer(trexio_t), trexio_file ]
implicit none
BEGIN_DOC
! Name of the TREXIO file.
END_DOC
integer (trexio_exit_code) :: rc
trexio_file = 0_trexio_t
if (use_trexio) then
trexio_file = trexio_open(trexio_filename, 'u', trexio_backend, rc)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
END_PROVIDER

3
src/iterations/print_extrapolation.irp.f
View File

@ -35,12 +35,13 @@ subroutine print_extrapolated_energy
do k=2,min(N_iter,8)
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * ha_to_ev
enddo
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
enddo
print *, ''
call ezfio_set_fci_energy_extrapolated(extrapolated_energy(min(N_iter,3),1:N_states))
end subroutine

12
src/iterations/print_summary.irp.f
View File

@ -36,7 +36,7 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
write(*,fmt) '# E ', e_(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*ha_to_ev
endif
write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
@ -47,8 +47,8 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1))*27.211396641308d0, k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*ha_to_ev, &
dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1))*ha_to_ev, k=1,N_states_p)
endif
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
@ -82,19 +82,19 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
print *, 'Variational Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i) - e_(1)), &
(e_(i) - e_(1)) * 27.211396641308d0
(e_(i) - e_(1)) * ha_to_ev
enddo
print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * ha_to_ev
enddo
print *, '-----'
print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0
(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * ha_to_ev
enddo
endif

92
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -52,9 +52,13 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
if(no_vvvv_integrals)then
! call four_idx_novvvv
call four_idx_novvvv_old
else
if (32.d-9*dble(ao_num)**4 < dble(qp_max_mem)) then
call four_idx_dgemm
else
call add_integrals_to_map(full_ijkl_bitmask_4)
endif
endif
call wall_time(wall_2)
call cpu_time(cpu_2)
@ -77,6 +81,94 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
END_PROVIDER
subroutine four_idx_dgemm
implicit none
integer :: p,q,r,s,i,j,k,l
double precision, allocatable :: a1(:,:,:,:)
double precision, allocatable :: a2(:,:,:,:)
allocate (a1(ao_num,ao_num,ao_num,ao_num))
print *, 'Getting AOs'
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,r,s)
do s=1,ao_num
do r=1,ao_num
do q=1,ao_num
call get_ao_two_e_integrals(q,r,s,ao_num,a1(1,q,r,s))
enddo
enddo
enddo
!$OMP END PARALLEL DO
print *, '1st transformation'
! 1st transformation
allocate (a2(ao_num,ao_num,ao_num,mo_num))
call dgemm('T','N', (ao_num*ao_num*ao_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*ao_num*ao_num))
! 2nd transformation
print *, '2nd transformation'
deallocate (a1)
allocate (a1(ao_num,ao_num,mo_num,mo_num))
call dgemm('T','N', (ao_num*ao_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (ao_num*ao_num*mo_num))
! 3rd transformation
print *, '3rd transformation'
deallocate (a2)
allocate (a2(ao_num,mo_num,mo_num,mo_num))
call dgemm('T','N', (ao_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*mo_num*mo_num))
! 4th transformation
print *, '4th transformation'
deallocate (a1)
allocate (a1(mo_num,mo_num,mo_num,mo_num))
call dgemm('T','N', (mo_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (mo_num*mo_num*mo_num))
deallocate (a2)
integer :: n_integrals, size_buffer
integer(key_kind) , allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_value(:)
size_buffer = min(ao_num*ao_num*ao_num,16000000)
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals)
allocate ( buffer_i(size_buffer), buffer_value(size_buffer) )
n_integrals = 0
!$OMP DO
do l=1,mo_num
do k=1,mo_num
do j=1,l
do i=1,k
if (abs(a1(i,j,k,l)) < mo_integrals_threshold) then
cycle
endif
n_integrals += 1
buffer_value(n_integrals) = a1(i,j,k,l)
!DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
n_integrals = 0
endif
enddo
enddo
enddo
enddo
!$OMP END DO
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
deallocate (a1)
call map_unique(mo_integrals_map)
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
end subroutine
subroutine add_integrals_to_map(mask_ijkl)
use bitmasks

15
src/scf_utils/diagonalize_fock.irp.f
View File

@ -73,11 +73,6 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
liwork = -1
F_save = F
!print *, ' Fock matrix'
!do i = 1, mo_num
! write(*, '(1000(F16.10,X))') F_save(:,i)
!enddo
call dsyevd( 'V', 'U', mo_num, F, &
size(F,1), diag, work, lwork, iwork, liwork, info)
@ -108,16 +103,6 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
endif
endif
!print *, ' eigenvalues'
!do i = 1, mo_num
! write(*, '(1000(F16.10,X))') diag(i)
!enddo
!print *, ' eigenvectors'
!do i = 1, mo_num
! write(*, '(1000(F16.10,X))') F(:,i)
!enddo
call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, &
mo_coef, size(mo_coef,1), F, size(F,1), &
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))

10
src/scf_utils/scf_density_matrix_ao.irp.f
View File

@ -12,16 +12,6 @@ BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ]
SCF_density_matrix_ao_alpha = 0.d0
endif
! integer :: i, j
! double precision :: trace_density
! trace_density = 0.d0
! do i = 1, ao_num !elec_alpha_num
! do j = 1, ao_num !elec_alpha_num
! trace_density = trace_density &
! + SCF_density_matrix_ao_alpha(j,i) * ao_overlap(j,i)
! enddo
! enddo
! print *, ' trace of SCF_density_matrix_ao_alpha =', trace_density
END_PROVIDER

2
src/tools/molden.irp.f
View File

@ -52,8 +52,8 @@ program molden
l += 1
if (l > ao_num) exit
enddo
write(i_unit_output,*)''
enddo
write(i_unit_output,*)''
enddo

27
src/tools/print_cfg.irp.f Normal file
View File

@ -0,0 +1,27 @@
program print_energy
implicit none
BEGIN_DOC
! Prints the energy of the wave function stored in the |EZFIO| directory.
END_DOC
! this has to be done in order to be sure that N_det, psi_det and
! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
read_wf = .True.
touch read_wf
PROVIDE N_states
call run
end
subroutine run
implicit none
integer :: i,j
do i=1,N_configuration
print *, i, sum(popcnt(psi_configuration(:,1,i)))
enddo
print *, ''
do i=0,elec_num
print *, i, cfg_seniority_index(i)
enddo
end

6
src/tools/print_wf.irp.f
View File

@ -33,8 +33,9 @@ subroutine routine
double precision :: norm_mono_a,norm_mono_b
double precision :: norm_mono_a_2,norm_mono_b_2
double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2
double precision :: norm_mono_a_pert,norm_mono_b_pert
double precision :: norm_mono_a_pert,norm_mono_b_pert,norm_double_1
double precision :: delta_e,coef_2_2
norm_mono_a = 0.d0
norm_mono_b = 0.d0
norm_mono_a_2 = 0.d0
@ -43,6 +44,7 @@ subroutine routine
norm_mono_b_pert = 0.d0
norm_mono_a_pert_2 = 0.d0
norm_mono_b_pert_2 = 0.d0
norm_double_1 = 0.d0
do i = 1, min(N_det_print_wf,N_det)
print*,''
print*,'i = ',i
@ -94,6 +96,7 @@ subroutine routine
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
norm_double_1 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
endif
print*,'<Ref| H |D_I> = ',hij
@ -110,6 +113,7 @@ subroutine routine
print*,''
print*,'L1 norm of mono alpha = ',norm_mono_a
print*,'L1 norm of mono beta = ',norm_mono_b
print*,'L1 norm of double exc = ',norm_double_1
print*, '---'
print*,'L2 norm of mono alpha = ',norm_mono_a_2
print*,'L2 norm of mono beta = ',norm_mono_b_2

17
src/tools/truncate_wf.irp.f
View File

@ -55,10 +55,23 @@ subroutine routine_s2
integer :: i,j,k
double precision :: accu(N_states)
print *, 'Weights of the CFG'
integer :: weights(0:16), ix
double precision :: x
weights(:) = 0
do i=1,N_det
print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
x = -dlog(1.d-32+sum(weight_configuration(det_to_configuration(i),:)))/dlog(10.d0)
ix = min(int(x), 16)
weights(ix) += 1
enddo
print *, 'Histogram of the weights of the CFG'
do i=0,15
print *, ' 10^{-', i, '} ', weights(i)
end do
print *, '< 10^{-', 15, '} ', weights(16)
print*, 'Min weight of the configuration?'
read(5,*) wmin

4
src/two_rdm_routines/davidson_like_state_av_2rdm.irp.f
View File

@ -529,10 +529,14 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
c_average += c_1(l) * c_1(l) * state_weights(l)
enddo
if (nkeys > 0) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
endif
nkeys = 0
call orb_range_diag_to_all_2_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
if (nkeys > 0) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
endif
nkeys = 0
end do

71
src/utils/format_w_error.irp.f Normal file
View File

@ -0,0 +1,71 @@
subroutine format_w_error(value,error,size_nb,max_nb_digits,format_value,str_error)
implicit none
BEGIN_DOC
! Format for double precision, value(error)
END_DOC
! in
! | value | double precision | value... |
! | error | double precision | error... |
! | size_nb | integer | X in FX.Y |
! | max_nb_digits | integer | Max Y in FX.Y |
! out
! | format_value | character | string FX.Y for the format |
! | str_error | character | string of the error |
! internal
! | str_size | character | size in string format |
! | nb_digits | integer | number of digits Y in FX.Y depending of the error |
! | str_nb_digits | character | nb_digits in string format |
! | str_exp | character | string of the value in exponential format |
! in
double precision, intent(in) :: error, value
integer, intent(in) :: size_nb, max_nb_digits
! out
character(len=20), intent(out) :: str_error, format_value
! internal
character(len=20) :: str_size, str_nb_digits, str_exp
integer :: nb_digits
! max_nb_digit: Y max
! size_nb = Size of the double: X (FX.Y)
write(str_size,'(I3)') size_nb
! Error
write(str_exp,'(1pE20.0)') error
str_error = trim(adjustl(str_exp))
! Number of digit: Y (FX.Y) from the exponent
str_nb_digits = str_exp(19:20)
read(str_nb_digits,*) nb_digits
! If the error is 0d0
if (error <= 1d-16) then
write(str_nb_digits,*) max_nb_digits
endif
! If the error is too small
if (nb_digits > max_nb_digits) then
write(str_nb_digits,*) max_nb_digits
str_error(1:1) = '0'
endif
! If the error is too big (>= 0.5)
if (error >= 0.5d0) then
str_nb_digits = '1'
str_error(1:1) = '*'
endif
! FX.Y,A1,A1,A1 for value(str_error)
!string = 'F'//trim(adjustl(str_size))//'.'//trim(adjustl(str_nb_digits))//',A1,A1,A1'
! FX.Y just for the value
format_value = 'F'//trim(adjustl(str_size))//'.'//trim(adjustl(str_nb_digits))
end

22
src/utils/units.irp.f Normal file
View File

@ -0,0 +1,22 @@
BEGIN_PROVIDER [double precision, ha_to_ev]
implicit none
BEGIN_DOC
! Converstion from Hartree to eV
END_DOC
ha_to_ev = 27.211396641308d0
END_PROVIDER
BEGIN_PROVIDER [double precision, au_to_D]
implicit none
BEGIN_DOC
! Converstion from au to Debye
END_DOC
au_to_D = 2.5415802529d0
END_PROVIDER

4
src/utils/util.irp.f
View File

@ -37,6 +37,10 @@ double precision function binom_func(i,j)
else
binom_func = dexp( logfact(i)-logfact(j)-logfact(i-j) )
endif
! To avoid .999999 numbers
binom_func = floor(binom_func + 0.5d0)
end