Merge pull request #209 from QuantumPackage/dev

Dev

README.md

@@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154
 * [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
 * [Read the documentation](https://quantum-package.readthedocs.io) 
 
+# Discussion list
+
+For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering [here](https://groupes.renater.fr/sympa/subscribe/quantum_package) or by sending an email to `quantum_package-request@groupes.renater.fr` .
+You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package).
+
+
 # Build status
 
 * Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)

bin/qp_set_frozen_core

@@ -11,8 +11,8 @@ Usage:
 
 Options:
     -q --query   Prints in the standard output the number of frozen MOs
-    -l --large   Use a small core
+    -l --large   Use a large core
-    -s --small   Use a large core
+    -s --small   Use a small core
     -u --unset   Unset frozen core
 
 

configure

@@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats bse"
 fi
 
 
@@ -354,12 +354,6 @@ echo "                 ||----w |     "
 echo "                 ||     ||     "
 echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
 echo ""
-echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
-echo ""
-echo "  ./configure -i bse"
-echo ""
-echo "This will enable the usage of qp_basis to install extra basis sets."
-echo ""
 echo ""
 printf "\e[m\n"
 

data/basis/cc-pv5z_ecp_bfd

@@ -555,7 +555,7 @@ g 1 1.00
 g 1 1.00
 1 0.457496     1.000000
 
-MAGNESIUM 
+MAGNESIUM
 s 9 1.00
 1 0.030975     0.165290
 2 0.062959     0.506272

src/ao_basis/EZFIO.cfg

@@ -36,13 +36,13 @@ interface: ezfio, provider
 type: double precision
 doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
 size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
-interface: ezfio, provider
+interface: ezfio
 
 [ao_expo]
 type: double precision
 doc: Exponents for each primitive of each |AO|
 size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
-interface: ezfio, provider
+interface: ezfio
 
 [ao_md5]
 type: character*(32)
@@ -67,3 +67,4 @@ doc: Use normalized primitive functions
 interface: ezfio, provider
 default: true
 
+

src/ao_basis/aos.irp.f

@@ -1,11 +1,3 @@
-BEGIN_PROVIDER [ integer, ao_prim_num_max ]
- implicit none
- BEGIN_DOC
- ! Max number of primitives.
- END_DOC
- ao_prim_num_max = maxval(ao_prim_num)
-END_PROVIDER
-
 BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
  implicit none
  BEGIN_DOC
@@ -23,6 +15,32 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
 
 END_PROVIDER
 
+
+BEGIN_PROVIDER [ double precision, ao_coef , (ao_num,ao_prim_num_max) ]
+&BEGIN_PROVIDER [ double precision, ao_expo , (ao_num,ao_prim_num_max) ]
+ implicit none
+ BEGIN_DOC
+! Primitive coefficients and exponents for each atomic orbital. Copied from shell info.
+ END_DOC
+
+ integer :: i, l
+ do i=1,ao_num
+   l = ao_shell(i)
+   ao_coef(i,:) = shell_coef(l,:)
+   ao_expo(i,:) = shell_expo(l,:)
+ end do
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ integer, ao_prim_num_max ]
+ implicit none
+ BEGIN_DOC
+ ! Max number of primitives.
+ END_DOC
+ ao_prim_num_max = shell_prim_num_max
+END_PROVIDER
+
 BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
  implicit none
  BEGIN_DOC
@@ -44,20 +62,20 @@ END_PROVIDER
   BEGIN_DOC
   ! Coefficients including the |AO| normalization
   END_DOC
+
+  do i=1,ao_num
+    l = ao_shell(i)
+    ao_coef_normalized(i,:) = shell_coef(l,:) * shell_normalization_factor(l)
+  end do
+
   double precision               :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
   integer                        :: l, powA(3), nz
   integer                        :: i,j,k
   nz=100
-  C_A(1) = 0.d0
+  C_A = 0.d0
-  C_A(2) = 0.d0
-  C_A(3) = 0.d0
-  ao_coef_normalized = 0.d0
 
   do i=1,ao_num
 
-!    powA(1) = ao_power(i,1) +  ao_power(i,2) +  ao_power(i,3)
-!    powA(2) = 0
-!    powA(3) = 0
     powA(1) = ao_power(i,1)
     powA(2) = ao_power(i,2)
     powA(3) = ao_power(i,3)
@@ -67,18 +85,9 @@ END_PROVIDER
       do j=1,ao_prim_num(i)
         call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
            powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
-        ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm)
+        ao_coef_normalized(i,j) = ao_coef_normalized(i,j)/dsqrt(norm)
-      enddo
-    else
-      do j=1,ao_prim_num(i)
-        ao_coef_normalized(i,j) = ao_coef(i,j)
       enddo
     endif
-
-    powA(1) = ao_power(i,1)
-    powA(2) = ao_power(i,2)
-    powA(3) = ao_power(i,3)
-
     ! Normalization of the contracted basis functions
     if (ao_normalized) then
       norm = 0.d0

src/basis/EZFIO.cfg

@@ -72,4 +72,3 @@ doc: Exponents in the shell
 size: (basis.prim_num)
 interface: ezfio, provider
 
-

src/basis/basis.irp.f

@@ -1,67 +1,11 @@
-BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
+BEGIN_PROVIDER [ integer, shell_prim_num_max ]
-  implicit none
+ implicit none
-  BEGIN_DOC
+ BEGIN_DOC
-  ! Number of primitives per |AO|
+ ! Max number of primitives.
-  END_DOC
+ END_DOC
-
+ shell_prim_num_max = maxval(shell_prim_num)
-  logical                        :: has
-  PROVIDE ezfio_filename
-  if (mpi_master) then
-    if (size(shell_normalization_factor) == 0) return
-
-    call ezfio_has_basis_shell_normalization_factor(has)
-    if (has) then
-      write(6,'(A)') '.. >>>>> [ IO READ: shell_normalization_factor ] <<<<< ..'
-      call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor)
-    else
-
-      double precision               :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
-      integer                        :: l, powA(3), nz
-      integer                        :: i,j,k
-      nz=100
-      C_A(1) = 0.d0
-      C_A(2) = 0.d0
-      C_A(3) = 0.d0
-
-      do i=1,shell_num
-
-        powA(1) = shell_ang_mom(i)
-        powA(2) = 0
-        powA(3) = 0
-
-        norm = 0.d0
-        do k=1, prim_num
-          if (shell_index(k) /= i) cycle
-          do j=1, prim_num
-            if (shell_index(j) /= i) cycle
-            call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
-              powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
-            norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
-          enddo
-        enddo
-        shell_normalization_factor(i) = 1.d0/dsqrt(norm)
-      enddo
-
-    endif
-  endif
-  IRP_IF MPI_DEBUG
-  print *,  irp_here, mpi_rank
-  call MPI_BARRIER(MPI_COMM_WORLD, ierr)
-  IRP_ENDIF
-  IRP_IF MPI
-  include 'mpif.h'
-  integer                        :: ierr
-  call MPI_BCAST( shell_normalization_factor, (shell_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
-  if (ierr /= MPI_SUCCESS) then
-    stop 'Unable to read shell_normalization_factor with MPI'
-  endif
-  IRP_ENDIF
-
-  call write_time(6)
-
 END_PROVIDER
 
-
 BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
   implicit none
   BEGIN_DOC
@@ -120,3 +64,94 @@ BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
   call write_time(6)
 
 END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, shell_coef , (shell_num, shell_prim_num_max) ]
+&BEGIN_PROVIDER [ double precision, shell_expo , (shell_num, shell_prim_num_max) ]
+  implicit none
+  BEGIN_DOC
+! Primitive coefficients and exponents for each shell.
+  END_DOC
+
+  integer :: i, idx
+  integer :: count(shell_num)
+
+  count(:) = 0
+  do i=1, prim_num
+    idx = shell_index(i)
+    count(idx) += 1
+    shell_coef(idx, count(idx)) = prim_coef(i)
+    shell_expo(idx, count(idx)) = prim_expo(i)
+  end do
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ double precision, shell_coef_normalized, (shell_num,shell_prim_num_max) ]
+&BEGIN_PROVIDER [ double precision, shell_normalization_factor, (shell_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Coefficients including the |shell| normalization
+  END_DOC
+  logical                        :: has
+  PROVIDE ezfio_filename
+
+  shell_normalization_factor(:) = 1.d0
+  if (mpi_master) then
+    if (size(shell_normalization_factor) == 0) return
+
+    call ezfio_has_basis_shell_normalization_factor(has)
+    if (has) then
+      write(6,'(A)') '.. >>>>> [ IO READ: shell_normalization_factor ] <<<<< ..'
+      call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor)
+    endif
+  endif
+  IRP_IF MPI_DEBUG
+  print *,  irp_here, mpi_rank
+  call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+  include 'mpif.h'
+  integer                        :: ierr
+  call MPI_BCAST( shell_normalization_factor, (shell_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
+  if (ierr /= MPI_SUCCESS) then
+    stop 'Unable to read shell_normalization_factor with MPI'
+  endif
+  IRP_ENDIF
+
+  call write_time(6)
+  double precision               :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
+  integer                        :: l, powA(3), nz
+  integer                        :: i,j,k
+  nz=100
+  C_A = 0.d0
+  powA = 0
+  shell_coef_normalized = 0.d0
+
+  do i=1,shell_num
+
+    powA(1) = shell_ang_mom(i)
+
+    ! Normalization of the primitives
+    if (primitives_normalized) then
+      do j=1,shell_prim_num(i)
+        call overlap_gaussian_xyz(C_A,C_A,shell_expo(i,j),shell_expo(i,j), &
+           powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
+        shell_coef_normalized(i,j) = shell_coef(i,j)/dsqrt(norm)
+      enddo
+    else
+      do j=1,shell_prim_num(i)
+        shell_coef_normalized(i,j) = shell_coef(i,j)
+      enddo
+    endif
+
+    ! Normalization of the contracted basis functions
+    norm = 0.d0
+    do j=1,shell_prim_num(i)
+      do k=1,shell_prim_num(i)
+        call overlap_gaussian_xyz(C_A,C_A,shell_expo(i,j),shell_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
+        norm = norm+c*shell_coef_normalized(i,j)*shell_coef_normalized(i,k)
+      enddo
+    enddo
+    shell_normalization_factor(i) *= 1.d0/dsqrt(norm)
+  enddo
+END_PROVIDER
+

src/cisd/30.cisd.bats

@@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
 source $QP_ROOT/quantum_package.rc
 
 function run() {
-  thresh=1.e-5
+  thresh=2.e-5
   test_exe cisd || skip
   qp edit --check
   qp set determinants n_states  2

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -1,4 +1,5 @@
-subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
+subroutine davidson_diag_h_csf(dets_in, u_in, dim_in, energies, sze, sze_csf, &
+                               N_st, N_st_diag, Nint, dressing_state,converged)
   use bitmasks
   implicit none
   BEGIN_DOC

src/davidson/diagonalize_ci.irp.f

@@ -68,13 +68,21 @@ END_PROVIDER
 
    do_csf = s2_eig .and. only_expected_s2 .and. csf_based
 
-   if (diag_algorithm == "Davidson") then
+   if (diag_algorithm == 'Davidson') then
 
      if (do_csf) then
-       if (sigma_vector_algorithm == 'det') then
+!      if (sigma_vector_algorithm == 'det') then
-         call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
+         call davidson_diag_H_csf (psi_det,                  &
-           size(CI_eigenvectors,1),CI_electronic_energy,               &
+                                   CI_eigenvectors,          &
-           N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                                   size(CI_eigenvectors,1),  &
+                                   CI_electronic_energy,     &
+                                   N_det,                    &
+                                   N_csf,                    &
+                                   min(N_csf,N_states),      &
+                                   min(N_csf,N_states_diag), &
+                                   N_int,                    &
+                                   0,                        &
+                                   converged)
 !       else if (sigma_vector_algorithm == 'cfg') then
 !       call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
 !         size(CI_eigenvectors,1),CI_electronic_energy,               &
@@ -82,11 +90,19 @@ END_PROVIDER
 !       else
 !         print *, irp_here
 !         stop 'bug'
-       endif
+!      endif
      else
-       call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
+       call davidson_diag_HS2(psi_det,                  &
-         size(CI_eigenvectors,1),CI_electronic_energy,               &
+                              CI_eigenvectors,          &
-         N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                              CI_s2,                    &
+                              size(CI_eigenvectors,1),  &
+                              CI_electronic_energy,     &
+                              N_det,                    &
+                              min(N_det,N_states),      &
+                              min(N_det,N_states_diag), &
+                              N_int,                    &
+                              0,                        &
+                              converged)
      endif
 
      integer :: N_states_diag_save
@@ -107,9 +123,17 @@ END_PROVIDER
           CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
           CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
 
-          call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
+          call davidson_diag_H_csf (psi_det,                      &
-            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
+                                    CI_eigenvectors_tmp,          &
-            N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                                    size(CI_eigenvectors_tmp,1),  &
+                                    CI_electronic_energy_tmp,     &
+                                    N_det,                        &
+                                    N_csf,                        &
+                                    min(N_csf,N_states),          &
+                                    min(N_csf,N_states_diag),     &
+                                    N_int,                        &
+                                    0,                            &
+                                    converged)
 
           CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
           CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
@@ -127,9 +151,17 @@ END_PROVIDER
           CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
           CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save)
 
-          call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
+          call davidson_diag_HS2(psi_det,                     &
-            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
+                                 CI_eigenvectors_tmp,             &
-            N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                                 CI_s2_tmp,                       &
+                                 size(CI_eigenvectors_tmp,1),     &
+                                 CI_electronic_energy_tmp,        &
+                                 N_det,                       &
+                                 min(N_det,N_states),         &
+                                 min(N_det,N_states_diag),    &
+                                 N_int,                       &
+                                 0,                           &
+                                 converged)
 
           CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
           CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)

src/determinants/determinants.irp.f

@@ -537,6 +537,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
   double precision, intent(in)   :: psicoef(dim_psicoef,nstates)
   integer*8, allocatable         :: psi_det_save(:,:,:)
   double precision, allocatable  :: psi_coef_save(:,:)
+  double precision, allocatable  :: psi_coef_save2(:,:)
 
   double precision               :: accu_norm
   integer                        :: i,j,k, ndet_qp_edit
@@ -572,18 +573,17 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
     enddo
 
     call ezfio_set_determinants_psi_coef(psi_coef_save)
-    deallocate (psi_coef_save)
 
-    allocate (psi_coef_save(ndet_qp_edit,nstates))
+    allocate (psi_coef_save2(ndet_qp_edit,nstates))
     do k=1,nstates
       do i=1,ndet_qp_edit
-        psi_coef_save(i,k) = psicoef(i,k)
+        psi_coef_save2(i,k) = psi_coef_save(i,k)
       enddo
-      call normalize(psi_coef_save(1,k),ndet_qp_edit)
     enddo
 
-    call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
+    call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save2)
     deallocate (psi_coef_save)
+    deallocate (psi_coef_save2)
 
     call write_int(6,ndet,'Saved determinants')
   endif

src/fci/40.fci.bats

@@ -40,7 +40,14 @@ function run_stoch() {
   run_stoch -49.14097596  0.0001  10000
 }
 
-@test "NH3" { # 0:00:11
+@test "F2" { # 4.07m
+  [[ -n $TRAVIS ]] && skip
+  qp set_file f2.ezfio
+  qp set_frozen_core
+  run_stoch -199.307512211742 0.002  100000
+}
+
+@test "NH3" { # 10.6657s
   qp set_file nh3.ezfio
   qp set_mo_class --core="[1-4]" --act="[5-72]"
   run -56.24474908 1.e-5  10000
@@ -179,10 +186,3 @@ function run_stoch() {
   run_stoch -93.0980746734051 5.e-4  50000
 }
 
-@test "F2" { # 0:03:34
-  [[ -n $TRAVIS ]] && skip
-  qp set_file f2.ezfio
-  qp set_frozen_core
-  run_stoch -199.307512211742 0.002  100000
-}
-