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Merge pull request #207 from scemama/master

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Bug fix in mmap
This commit is contained in:
Thomas Applencourt 2017-07-12 13:39:45 -05:00 committed by GitHub
commit bc89110eaf
19 changed files with 141 additions and 122 deletions
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2
configure vendored
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@ -77,7 +77,7 @@ path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
ocaml = Info( ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh', url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
description=' Ocaml, Opam and the Core library (it will take some time roughly 20min)', description=' OCaml, Opam and the Core library (it will take some time roughly 20min)',
default_path=join(QP_ROOT_BIN, "opam")) default_path=join(QP_ROOT_BIN, "opam"))
m4 = Info( m4 = Info(

2
ocaml/Molecule.ml
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@ -150,7 +150,7 @@ let of_xyz_file
in in
let result = let result =
try try
int_of_string x > 0 (int_of_string @@ String.strip x) > 0
with with
| Failure "int_of_string" -> false | Failure "int_of_string" -> false
in in

2
ocaml/README.rst
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@ -1,5 +1,5 @@
=============== ===============
Ocaml scripts OCaml scripts
=============== ===============
This directory contains all the scripts that control the input/output This directory contains all the scripts that control the input/output

8
plugins/Hartree_Fock/DIIS.irp.f
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@ -19,7 +19,7 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
END_DOC END_DOC
double precision, allocatable :: scratch(:,:) double precision, allocatable :: scratch(:,:)
allocate( & allocate( &
scratch(AO_num_align, AO_num) & scratch(AO_num, AO_num) &
) )
! Compute FP ! Compute FP
@ -71,7 +71,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ] BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num_align,AO_num) ] &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num,AO_num) ]
BEGIN_DOC BEGIN_DOC
! Eigenvalues and eigenvectors of the Fock matrix over the AO basis ! Eigenvalues and eigenvectors of the Fock matrix over the AO basis
@ -85,7 +85,7 @@ END_PROVIDER
lwork = 3*AO_num - 1 lwork = 3*AO_num - 1
allocate( & allocate( &
scratch(AO_num_align,AO_num), & scratch(AO_num,AO_num), &
work(lwork), & work(lwork), &
Xt(AO_num,AO_num) & Xt(AO_num,AO_num) &
) )
@ -137,7 +137,7 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, X_matrix_AO, (AO_num_align,AO_num) ] BEGIN_PROVIDER [ double precision, X_matrix_AO, (AO_num,AO_num) ]
BEGIN_DOC BEGIN_DOC
! Matrix X = S^{-1/2} obtained by SVD ! Matrix X = S^{-1/2} obtained by SVD

52
plugins/Hartree_Fock/Fock_matrix.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)] &BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -81,8 +81,8 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num_align, ao_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num_align, ao_num) ] &BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Alpha Fock matrix in AO basis set ! Alpha Fock matrix in AO basis set
@ -90,7 +90,6 @@ END_PROVIDER
integer :: i,j integer :: i,j
do j=1,ao_num do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num do i=1,ao_num
Fock_matrix_ao_alpha(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j) Fock_matrix_ao_alpha(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_ao_beta (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j) Fock_matrix_ao_beta (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
@ -100,8 +99,8 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ] BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ] &BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
use map_module use map_module
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -115,8 +114,6 @@ END_PROVIDER
double precision :: ao_bielec_integral, local_threshold double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:) double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:) double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
ao_bi_elec_integral_alpha = 0.d0 ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0 ao_bi_elec_integral_beta = 0.d0
@ -126,13 +123,13 @@ END_PROVIDER
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, & !$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)& !$OMP local_threshold)&
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, & !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) !$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
allocate(keys(1), values(1)) allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0 ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0 ao_bi_elec_integral_beta_tmp = 0.d0
@ -212,13 +209,13 @@ END_PROVIDER
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)& !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max)) allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0 ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0 ao_bi_elec_integral_beta_tmp = 0.d0
@ -261,42 +258,40 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num_align,mo_tot_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num,mo_tot_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Fock matrix on the MO basis ! Fock matrix on the MO basis
END_DOC END_DOC
double precision, allocatable :: T(:,:) double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) ) allocate ( T(ao_num,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, & call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), & 1.d0, Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align) 0.d0, T, size(T,1))
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), & 1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), & T, size(T,1), &
0.d0, Fock_matrix_mo_alpha, mo_tot_num_align) 0.d0, Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1))
deallocate(T) deallocate(T)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num_align,mo_tot_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num,mo_tot_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Fock matrix on the MO basis ! Fock matrix on the MO basis
END_DOC END_DOC
double precision, allocatable :: T(:,:) double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) ) allocate ( T(ao_num,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, & call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), & 1.d0, Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align) 0.d0, T, size(T,1))
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), & 1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), & T, size(T,1), &
0.d0, Fock_matrix_mo_beta, mo_tot_num_align) 0.d0, Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1))
deallocate(T) deallocate(T)
END_PROVIDER END_PROVIDER
@ -319,7 +314,7 @@ BEGIN_PROVIDER [ double precision, HF_energy ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Fock matrix in AO basis set ! Fock matrix in AO basis set
@ -330,8 +325,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
then then
integer :: i,j integer :: i,j
do j=1,ao_num do j=1,ao_num
!DIR$ VECTOR ALIGNED do i=1,ao_num
do i=1,ao_num_align
Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j) Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j)
enddo enddo
enddo enddo
@ -339,7 +333,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
double precision, allocatable :: T(:,:), M(:,:) double precision, allocatable :: T(:,:), M(:,:)
integer :: ierr integer :: ierr
! F_ao = S C F_mo C^t S ! F_ao = S C F_mo C^t S
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) allocate (T(ao_num,ao_num),M(ao_num,ao_num),stat=ierr)
if (ierr /=0 ) then if (ierr /=0 ) then
print *, irp_here, ' : allocation failed' print *, irp_here, ' : allocation failed'
endif endif
@ -391,7 +385,7 @@ subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
double precision, allocatable :: T(:,:), M(:,:) double precision, allocatable :: T(:,:), M(:,:)
integer :: ierr integer :: ierr
! F_ao = S C F_mo C^t S ! F_ao = S C F_mo C^t S
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) allocate (T(ao_num,ao_num),M(ao_num,ao_num),stat=ierr)
if (ierr /=0 ) then if (ierr /=0 ) then
print *, irp_here, ' : allocation failed' print *, irp_here, ' : allocation failed'
endif endif

6
plugins/Hartree_Fock/HF_density_matrix_ao.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! S^-1 x Alpha density matrix in the AO basis x S^-1 ! S^-1 x Alpha density matrix in the AO basis x S^-1
@ -11,7 +11,7 @@ BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_n
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ] BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! S^-1 Beta density matrix in the AO basis x S^-1 ! S^-1 Beta density matrix in the AO basis x S^-1
@ -24,7 +24,7 @@ BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! S^-1 Density matrix in the AO basis S^-1 ! S^-1 Density matrix in the AO basis S^-1

14
plugins/Hartree_Fock/damping_SCF.irp.f
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@ -12,13 +12,13 @@ subroutine damping_SCF
character :: save_char character :: save_char
allocate( & allocate( &
D_alpha( ao_num_align, ao_num ), & D_alpha( ao_num, ao_num ), &
D_beta( ao_num_align, ao_num ), & D_beta( ao_num, ao_num ), &
F_new( ao_num_align, ao_num ), & F_new( ao_num, ao_num ), &
D_new_alpha( ao_num_align, ao_num ), & D_new_alpha( ao_num, ao_num ), &
D_new_beta( ao_num_align, ao_num ), & D_new_beta( ao_num, ao_num ), &
delta_alpha( ao_num_align, ao_num ), & delta_alpha( ao_num, ao_num ), &
delta_beta( ao_num_align, ao_num )) delta_beta( ao_num, ao_num ))
do j=1,ao_num do j=1,ao_num
do i=1,ao_num do i=1,ao_num

2
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Diagonal Fock matrix in the MO basis ! Diagonal Fock matrix in the MO basis

1
plugins/Hartree_Fock/huckel.irp.f
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@ -17,7 +17,6 @@ subroutine huckel_guess
c = 0.5d0 * 1.75d0 c = 0.5d0 * 1.75d0
do j=1,ao_num do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num do i=1,ao_num
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + & Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + &
ao_mono_elec_integral_diag(j)) ao_mono_elec_integral_diag(j))

2
plugins/Hartree_Fock_SlaterDressed/at_nucl.irp.f
View File

@ -8,6 +8,7 @@ BEGIN_PROVIDER [ double precision , ao_value_at_nucl, (ao_num,nucl_num) ]
do k=1,nucl_num do k=1,nucl_num
do i=1,ao_num do i=1,ao_num
ao_value_at_nucl(i,k) = 0.d0
x = nucl_coord(ao_nucl(i),1) - nucl_coord(k,1) x = nucl_coord(ao_nucl(i),1) - nucl_coord(k,1)
y = nucl_coord(ao_nucl(i),2) - nucl_coord(k,2) y = nucl_coord(ao_nucl(i),2) - nucl_coord(k,2)
z = nucl_coord(ao_nucl(i),3) - nucl_coord(k,3) z = nucl_coord(ao_nucl(i),3) - nucl_coord(k,3)
@ -15,7 +16,6 @@ BEGIN_PROVIDER [ double precision , ao_value_at_nucl, (ao_num,nucl_num) ]
if (poly == 0.d0) cycle if (poly == 0.d0) cycle
r2 = (x*x) + (y*y) + (z*z) r2 = (x*x) + (y*y) + (z*z)
ao_value_at_nucl(i,k) = 0.d0
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
expo = ao_expo_ordered_transp(j,i)*r2 expo = ao_expo_ordered_transp(j,i)*r2
if (expo > 40.d0) cycle if (expo > 40.d0) cycle

46
plugins/Hartree_Fock_SlaterDressed/integrals.irp.f
View File

@ -452,19 +452,19 @@ BEGIN_PROVIDER [ double precision, GauSla$X_matrix, (ao_num, nucl_num) ]
integer :: aGau(3) integer :: aGau(3)
!TODO !TODO
logical :: read ! logical :: read
integer :: iunit ! integer :: iunit
integer :: getunitandopen ! integer :: getunitandopen
!
inquire(FILE=trim(ezfio_filename)//'/work/GauSla$X.dat',EXIST=read) ! inquire(FILE=trim(ezfio_filename)//'/work/GauSla$X.dat',EXIST=read)
if (read) then ! if (read) then
print *, 'READ $X' ! print *, 'READ $X'
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.dat','r') ! iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.dat','r')
else ! else
print *, 'WRITE $X' ! print *, 'WRITE $X'
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.inp','w') ! iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.inp','w')
write(iunit,*) '{' ! write(iunit,*) '{'
endif ! endif
!TODO !TODO
do k=1,nucl_num do k=1,nucl_num
@ -478,22 +478,22 @@ BEGIN_PROVIDER [ double precision, GauSla$X_matrix, (ao_num, nucl_num) ]
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
expGau = ao_expo_ordered_transp(j,i) expGau = ao_expo_ordered_transp(j,i)
! call GauSla$X(expGau,cGau,aGau,expSla,cSla,res) call GauSla$X(expGau,cGau,aGau,expSla,cSla,res)
if (read) then ! if (read) then
call GauSla$X_read(expGau,cGau,aGau,expSla,cSla,res,iunit) ! call GauSla$X_read(expGau,cGau,aGau,expSla,cSla,res,iunit)
else ! else
call GauSla$X_write(expGau,cGau,aGau,expSla,cSla,res,iunit) ! call GauSla$X_write(expGau,cGau,aGau,expSla,cSla,res,iunit)
endif ! endif
GauSla$X_matrix(i,k) += ao_coef_normalized_ordered_transp(j,i) * res GauSla$X_matrix(i,k) += ao_coef_normalized_ordered_transp(j,i) * res
enddo enddo
enddo enddo
enddo enddo
if (.not.read) then ! if (.not.read) then
write(iunit,*) '0.}' ! write(iunit,*) '0.}'
endif ! endif
close(iunit) ! close(iunit)
END_PROVIDER END_PROVIDER

8
plugins/QmcChem/qmc_create_wf.irp.f Normal file
View File

@ -0,0 +1,8 @@
program create_wf
read_wf = .true.
SOFT_TOUCH read_wf
PROVIDE H_apply_buffer_allocated
call generate_all_alpha_beta_det_products
call diagonalize_ci
call save_wavefunction
end

73
plugins/QmcChem/e_curve_qmc.irp.f → plugins/QmcChem/qmc_e_curve.irp.f
View File

@ -5,11 +5,18 @@ program e_curve
double precision :: norm, E, hij, num, ci, cj double precision :: norm, E, hij, num, ci, cj
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
double precision , allocatable :: norm_sort(:) double precision , allocatable :: norm_sort(:)
double precision :: e_0(N_states)
PROVIDE mo_bielec_integrals_in_map PROVIDE mo_bielec_integrals_in_map
nab = n_det_alpha_unique+n_det_beta_unique nab = n_det_alpha_unique+n_det_beta_unique
allocate ( norm_sort(0:nab), iorder(0:nab) ) allocate ( norm_sort(0:nab), iorder(0:nab) )
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
double precision, allocatable :: u_0(:,:), v_0(:,:)
allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
allocate(u_0(N_states,N_det),v_0(N_states,N_det))
norm_sort(0) = 0.d0 norm_sort(0) = 0.d0
iorder(0) = 0 iorder(0) = 0
@ -59,47 +66,45 @@ program e_curve
if (thresh > norm_sort(j)) then if (thresh > norm_sort(j)) then
cycle cycle
endif endif
num = 0.d0
norm = 0.d0 u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states)
m = 0 v_t = 0.d0
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,kk,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num) s_t = 0.d0
allocate( det_i(N_int,2), det_j(N_int,2)) call dtranspose( &
!$OMP DO SCHEDULE(guided) u_0, &
do k=1,n_det size(u_0, 1), &
if (psi_bilinear_matrix_values(k,1) == 0.d0) then u_t, &
cycle size(u_t, 1), &
endif N_det, N_states)
ci = psi_bilinear_matrix_values(k,1) call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
do kk=1,N_int call dtranspose( &
det_i(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(k)) v_t, &
det_i(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(k)) size(v_t, 1), &
enddo v_0, &
do l=1,n_det size(v_0, 1), &
if (psi_bilinear_matrix_values(l,1) == 0.d0) then N_states, N_det)
cycle
endif double precision, external :: u_dot_u, u_dot_v
cj = psi_bilinear_matrix_values(l,1) do i=1,N_states
do kk=1,N_int e_0(i) = u_dot_v(v_t(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
det_j(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(l))
det_j(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(l))
enddo
call i_h_j(det_i, det_j, N_int, hij)
num = num + ci*cj*hij
enddo
norm = norm + ci*ci
m = m+1
enddo enddo
!$OMP END DO
deallocate (det_i,det_j) m = 0
!$OMP END PARALLEL do k=1,n_det
if (psi_bilinear_matrix_values(k,1) /= 0.d0) then
m = m+1
endif
enddo
if (m == 0) then if (m == 0) then
exit exit
endif endif
E = num / norm + nuclear_repulsion E = E_0(1) + nuclear_repulsion
norm = u_dot_u(u_0(1,1),N_det)
print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', thresh, m, & print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', thresh, m, &
dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / & dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E
thresh = thresh * 2.d0 thresh = thresh * dsqrt(10.d0)
enddo enddo
print *, '==========================================================' print *, '=========================================================='

4
scripts/ezfio_interface/ei_handler.py
View File

@ -106,7 +106,7 @@ def is_bool(str_):
def get_type_dict(): def get_type_dict():
""" """
This function makes the correspondance between the type of value read in This function makes the correspondance between the type of value read in
ezfio.cfg into the f90 and Ocaml Type ezfio.cfg into the f90 and OCaml Type
return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran') return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
For example fancy_type['Ndet'].fortran = interger For example fancy_type['Ndet'].fortran = interger
.ocaml = int .ocaml = int
@ -617,7 +617,7 @@ def save_ocaml_input(module_lower, str_ocaml_input):
def get_l_module_with_auto_generate_ocaml_lower(): def get_l_module_with_auto_generate_ocaml_lower():
""" """
Get all modules which have EZFIO.cfg with Ocaml data Get all modules which have EZFIO.cfg with OCaml data
(NB `search` in all the lines and `match` only in one) (NB `search` in all the lines and `match` only in one)
""" """

1
src/Determinants/occ_pattern.irp.f
View File

@ -304,3 +304,4 @@ subroutine make_s2_eigenfunction
end end

2
src/Determinants/save_natorb.irp.f
View File

@ -3,5 +3,7 @@ program save_natorb
touch read_wf touch read_wf
call save_natural_mos call save_natural_mos
call save_ref_determinant call save_ref_determinant
call ezfio_set_integrals_bielec_disk_access_mo_integrals('None')
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals('None')
end end

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

@ -625,9 +625,16 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
integer :: idx integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit integer, external :: get_index_in_psi_det_sorted_bit
double precision :: norm(N_states) double precision :: norm(N_states)
PROVIDE psi_bilinear_matrix
call generate_all_alpha_beta_det_products call generate_all_alpha_beta_det_products
norm = 0.d0 norm = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,idx,tmp_det) &
!$OMP SHARED(N_det_alpha_unique, N_det_beta_unique, N_det, &
!$OMP N_int, N_states, norm, psi_det_beta_unique, &
!$OMP psi_det_alpha_unique, psi_bilinear_matrix, &
!$OMP psi_coef_sorted_bit)
do j=1,N_det_beta_unique do j=1,N_det_beta_unique
do k=1,N_int do k=1,N_int
tmp_det(k,2) = psi_det_beta_unique(k,j) tmp_det(k,2) = psi_det_beta_unique(k,j)
@ -640,11 +647,14 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
if (idx > 0) then if (idx > 0) then
do k=1,N_states do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k) psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
!$OMP ATOMIC
norm(k) += psi_bilinear_matrix(i,j,k) norm(k) += psi_bilinear_matrix(i,j,k)
enddo enddo
endif endif
enddo enddo
enddo enddo
!$OMP END PARALLEL DO
do k=1,N_states do k=1,N_states
norm(k) = 1.d0/dsqrt(norm(k)) norm(k) = 1.d0/dsqrt(norm(k))
do i=1,N_det do i=1,N_det
@ -688,7 +698,7 @@ subroutine generate_all_alpha_beta_det_products
!$OMP PRIVATE(i,j,k,l,tmp_det,iproc) !$OMP PRIVATE(i,j,k,l,tmp_det,iproc)
!$ iproc = omp_get_thread_num() !$ iproc = omp_get_thread_num()
allocate (tmp_det(N_int,2,N_det_alpha_unique)) allocate (tmp_det(N_int,2,N_det_alpha_unique))
!$OMP DO !$OMP DO SCHEDULE(static,1)
do j=1,N_det_beta_unique do j=1,N_det_beta_unique
l = 1 l = 1
do i=1,N_det_alpha_unique do i=1,N_det_alpha_unique

22
src/Utils/map_functions.irp.f
View File

@ -53,17 +53,17 @@ subroutine map_save_to_disk(filename,map)
map % consolidated = .True. map % consolidated = .True.
! call munmap( (/ map % map_size + 2_8 /), 8, fd(1), c_pointer(1)) call munmap( (/ map % map_size + 2_8 /), 8, fd(1), c_pointer(1))
! call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1)) call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1))
! call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/)) call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/))
!
! call munmap( (/ map % n_elements /), cache_key_kind, fd(2), c_pointer(2)) call munmap( (/ map % n_elements /), cache_key_kind, fd(2), c_pointer(2))
! call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2)) call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2))
! call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /)) call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /))
!
! call munmap( (/ map % n_elements /), integral_kind, fd(3), c_pointer(3)) call munmap( (/ map % n_elements /), integral_kind, fd(3), c_pointer(3))
! call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3)) call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
! call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /)) call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
end end

4
src/Utils/mmap.f90
View File

@ -36,7 +36,7 @@ module mmap_module
integer, intent(out) :: fd ! File descriptor integer, intent(out) :: fd ! File descriptor
type(c_ptr), intent(out) :: map ! C Pointer type(c_ptr), intent(out) :: map ! C Pointer
integer(c_long) :: length integer(c_size_t) :: length
integer(c_int) :: fd_ integer(c_int) :: fd_
length = PRODUCT( shape(:) ) * bytes length = PRODUCT( shape(:) ) * bytes
@ -56,7 +56,7 @@ module mmap_module
integer, intent(in) :: fd ! File descriptor integer, intent(in) :: fd ! File descriptor
type(c_ptr), intent(in) :: map ! C pointer type(c_ptr), intent(in) :: map ! C pointer
integer(c_long) :: length integer(c_size_t) :: length
integer(c_int) :: fd_ integer(c_int) :: fd_
length = PRODUCT( shape(:) ) * bytes length = PRODUCT( shape(:) ) * bytes