Merge pull request #43 from scemama/master

poulet basquaise
2024-09-27 03:51:01 +02:00 · 2018-12-31 00:11:53 +01:00 · 2018-12-31 00:11:53 +01:00 · 8d75b5b609
commit 8d75b5b609
parent 4ba780b15b 74b50a4a05
8 changed files with 218 additions and 62 deletions
--- a/src/cis/30.cis.bats
+++ b/src/cis/30.cis.bats
@ -2,14 +2,15 @@

 source $QP_ROOT/tests/bats/common.bats.sh

-function run_CIS() {
-  thresh=5.e-9
+function run() {
+  thresh=5.e-7
  test_exe cis || skip
  qp_edit -c $1
  ezfio set_file $1
  ezfio set determinants n_states  3
-  ezfio set davidson threshold_davidson 1.e-10
-
+  ezfio set davidson threshold_davidson 1.e-12
+#  echo "Write" > $1/mo_two_e_integrals/disk_access_mo_integrals
+  qp_set_frozen_core $1
  qp_run cis $1
  energy1="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
  energy2="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
@ -21,18 +22,95 @@ function run_CIS() {



-#=== H2O
-
-@test "qp_set_mo_class H2O cc-pVDZ" {
-  qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
+@test "HBO" {
+  run  hbo.ezfio  -100.018582307658  -99.6982685747284 -99.6982685747283
 }

-@test "CIS H2O cc-pVDZ" {
-  run_CIS h2o.ezfio -76.0270218693035 -75.6812512934229 -75.6174524564961
+@test "H2O" {
+  run  h2o.ezfio  -76.0270218681105 -75.6854407469221 -75.6196755733432
 }

-@test "CIS H2O VDZ pseudo" {
-  qp_set_frozen_core h2o_pseudo.ezfio
-  run_CIS h2o_pseudo.ezfio -16.9483703905542 -16.5790993717898 -16.5074569116264
+@test "[Cu(NH3)4]2+" {
+  run  cu_nh3_4_2plus.ezfio -1862.97958709248 -1862.92454796197 -1862.91130872182
+}
+
+@test "C2H2" {
+  run c2h2.ezfio -12.1214401949631 -11.86823108084437 -11.86823108084389
+}
+
+@test "ClO" {
+  run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428
+}
+
+@test "DHNO" {
+  run dhno.ezfio -130.447228845699 -130.357180876975 -130.219625729558
+}
+
+@test "H3COH" {
+  run h3coh.ezfio  -114.986503059639 -114.649121836046 -114.578365912794
+}
+
+@test "HCN" {
+  run hcn.ezfio -92.8871750003801 -92.6089719727410 -92.6089719727409
+}
+
+@test "N2" {
+  run n2.ezfio  -108.9834897853049 -108.6496539410780 -108.6496539410771
+}
+
+@test "SiH2_3B1" {
+  run sih2_3b1.ezfio -289.952916622430 -289.901707301173 -289.715063453770
+}
+
+@test "SO" {
+  run so.ezfio -25.7502241401925 -25.5862791897799 -25.5829342971276
+}
+
+@test "CH4" {
+  run ch4.ezfio -40.1996180778616 -39.7936150141939 -39.7936150141734
+}
+
+@test "CO2" {
+  run co2.ezfio -187.650710886151 -187.291641391714 -187.291641391713
+}
+
+@test "F2" {
+  run f2.ezfio  -198.764357823385 -198.575548537096 -198.575548537096
+}
+
+@test "HCO" {
+  run hco.ezfio -113.094024225042 -113.002362525915 -112.894730863318
+}
+
+@test "NH3" {
+  run nh3.ezfio -56.2178342898186 -55.9199930723028 -55.8475617160862
+}
+
+@test "SiH3" {
+  run sih3.ezfio -5.45916474249436 -5.23512810272682 -5.23512806272007
+}
+
+@test "ClF" {
+  run clf.ezfio -558.844257066356 -558.664418728406 -558.664418728405
+}
+
+@test "H2O2" {
+  run h2o2.ezfio -150.780660847001 -150.546208866263 -150.483274551717
+}
+
+@test "H2S" {
+  run h2s.ezfio -398.694413042222 -398.447164835271 -398.412784774083
+}
+
+@test "N2H4" {
+  run n2h4.ezfio -111.179991667947 -110.894116344878 -110.855788839735
+}
+
+@test "OH" {
+  run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313
+}
+
+@test "SO2" {
+  run so2.ezfio -41.5580019075504 -41.3823293845389 -41.3551232664878
 }

--- a/src/ezfio_files/00.create.bats
+++ b/src/ezfio_files/00.create.bats
@ -3,101 +3,101 @@
 source $QP_ROOT/tests/bats/common.bats.sh

 function run {
-  INPUT=$1
-  EZ=${INPUT/.xyz/.ezfio}
-  EZ=${EZ/.zmt/.ezfio}
-  MULT=$2
-  CHARGE=$3
-  BASIS=$4
+  local INPUT=$1
+  local EZ=${INPUT/.xyz/.ezfio}
+  local EZ=${EZ/.zmt/.ezfio}
+  local MULT=$2
+  local CHARGE=$3
+  local BASIS=$4
  if [[ -n $5 ]] ; then 
-    PSEUDO="-p $5"
+    local PSEUDO="-p $5"
  fi
  cp ${QP_ROOT}/tests/input/$INPUT .
  rm -rf $EZ
  qp_create_ezfio_from_xyz \
     $INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
  qp_edit -c $EZ
-  echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
+#  echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
 }


-@test "qp_create c2h2.xyz" {
+@test "C2H2" {
  run c2h2.xyz 1 0 vdz-bfd bfd
 }

-@test "qp_create clo.xyz" {
+@test "ClO" {
  run clo.xyz 2 0 cc-pvdz
 }

-@test "qp_create dhno.xyz" {
-  run dhno.xyz 2 0 chipman-dzp
+@test "DHNO" {
+  run dhno.xyz 2 0 "chipman-dzp"
 }

-@test "qp_create h3coh.xyz" {
+@test "H3COH" {
  run h3coh.xyz 1 0 6-31g
 }

-@test "qp_create hcn.xyz" {
+@test "HCN" {
  run hcn.xyz 1 0 aug-cc-pvdz
 }

-@test "qp_create n2.xyz" {
+@test "N2" {
  run n2.xyz 1 0 cc-pvtz
 }

-@test "qp_create sih2_3b1.xyz" {
+@test "SiH2_3B1" {
  run sih2_3b1.xyz 1 0 6-31g
 }

-@test "qp_create so.xyz" {
+@test "SO" {
  run so.xyz 3 0 vdz-bfd bfd
 }

-@test "qp_create ch4.xyz" {
-  run ch4.xyz 1 0 aug-cc-pvtz
+@test "CH4" {
+  run ch4.xyz 1 0 aug-cc-pvdz
 }

-@test "qp_create co2.xyz" {
+@test "CO2" {
  run co2.xyz 1 0 cc-pvdz
 }

-@test "qp_create f2.zmt" {
+@test "F2" {
  run f2.zmt 1 0 "Def2-TZVP"
 }

-@test "qp_create hco.xyz" {
+@test "HCO" {
  run hco.xyz 2 0 "Ahlrichs VDZ"
 }

-@test "qp_create nh3.xyz" {
-  run nh3.xyz 1 0 cc-pvdz
+@test "NH3" {
+  run nh3.xyz 1 0 cc-pvtz
 }

-@test "qp_create sih3.xyz" {
+@test "SiH3" {
  run sih3.xyz 2 0 vdz-bfd bfd
 }

-@test "qp_create clf.xyz" {
+@test "ClF" {
  run clf.xyz 1 0 cc-pvdz
 }

-@test "qp_create h2o2.zmt" {
+@test "H2O2" {
  run h2o2.zmt 1 0 cc-pvdz
 }

-@test "qp_create h2s.xyz" {
+@test "H2S" {
  run h2s.xyz 1 0 cc-pvdz
 }

-@test "qp_create n2h4.zmt" {
+@test "N2H4" {
  run n2h4.zmt 1 0 cc-pvdz
 }

-@test "qp_create oh.xyz" {
+@test "OH" {
  run oh.xyz 2 0 "Roos Augmented Double Zeta ANO"
 }

-@test "qp_create so2.xyz" {
+@test "SO2" {
  run so2.xyz 1 0 vtz-bfd bfd
 }

--- a/src/ezfio_files/01.convert.bats
+++ b/src/ezfio_files/01.convert.bats
@ -3,23 +3,22 @@
 source $QP_ROOT/tests/bats/common.bats.sh

 function run {
-  INPUT=$1
-  EZ=$2
+  local INPUT=$1
+  local EZ=$2
  cp ${QP_ROOT}/tests/input/$INPUT .
  qp_convert_output_to_ezfio $INPUT -o $EZ
  qp_edit -c $EZ
  echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
 }

-#=== Convert
-@test "gamess convert hbo.gms.out" {
+@test "HBO GAMESS" {
  run hbo.gms.out hbo.ezfio
 }

-@test "g09 convert h2o.log" {
+@test "H2O G09" {
  run h2o.log h2o.ezfio
 }

-@test "gamess convert cu_nh3_4_2plus.gms.out" {
+@test "[Cu(NH3)4]2+ GAMESS" {
  run cu_nh3_4_2plus.gms.out  cu_nh3_4_2plus.ezfio
 }
--- a/src/hartree_fock/20.hf.bats
+++ b/src/hartree_fock/20.hf.bats
@ -16,20 +16,95 @@ function run() {



-@test "SCF HBO" {
+@test "HBO" {
  run  hbo.ezfio  -100.018582259096 
 }

-@test "SCF H2O" {
+@test "H2O" {
  run  h2o.ezfio  -0.760270218692179E+02
 }

-@test "SCF H2O" {
+@test "[Cu(NH3)4]2+" {
  run  cu_nh3_4_2plus.ezfio -1862.97590388214
 }

-@test "SCF DHNO chipman-dzp" {
+@test "C2H2" {
+  run c2h2.ezfio -12.12144019495306
+}
+
+@test "ClO" {
+  run clo.ezfio -534.2496714154559
+}
+
+@test "DHNO" {
  run  dhno.ezfio  -130.4278777822   
 }

+@test "H3COH" {
+  run h3coh.ezfio  -114.9865030596373
+}
+
+@test "HCN" {
+  run hcn.ezfio -92.88717500035233
+}
+
+@test "N2" {
+  run n2.ezfio  -108.9834897852979
+}
+
+@test "SiH2_3B1" {
+  run sih2_3b1.ezfio -289.9529166224221
+}
+
+@test "SO" {
+  run so.ezfio -25.71752633718843
+}
+
+@test "CH4" {
+  run ch4.ezfio -40.19961807784367
+}
+
+@test "CO2" {
+  run co2.ezfio -187.6507108861204
+}
+
+@test "F2" {
+  run f2.ezfio  -198.7643578233773
+}
+
+@test "HCO" {
+  run hco.ezfio -113.0862778269114
+}
+
+@test "NH3" {
+  run nh3.ezfio -56.21783428976567
+}
+
+@test "SiH3" {
+  run sih3.ezfio -5.455398769158780
+}
+
+@test "ClF" {
+  run clf.ezfio -558.8442570663570
+}
+
+@test "H2O2" {
+  run h2o2.ezfio -150.7806608469964
+}
+
+@test "H2S" {
+  run h2s.ezfio -398.6944130421982
+}
+
+@test "N2H4" {
+  run n2h4.ezfio -111.1799916679009
+}
+
+@test "OH" {
+  run oh.ezfio -75.42025413469165
+}
+
+@test "SO2" {
+  run so2.ezfio -41.55800190733211
+}

--- a/src/hartree_fock/EZFIO.cfg
+++ b/src/hartree_fock/EZFIO.cfg
@ -2,5 +2,4 @@
 type: Threshold
 doc: Energy HF
 interface: ezfio
-default: 0.

--- a/src/hartree_fock/fock_matrix_hf.irp.f
+++ b/src/hartree_fock/fock_matrix_hf.irp.f
@ -20,7 +20,7 @@
 if (do_direct_integrals) then

   !$OMP PARALLEL DEFAULT(NONE)                                      &
-       !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
+       !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,keys,values,p,q,r,s,i0,j0,k0,l0, &
       !$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
       !$OMP local_threshold)&
       !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
@ -34,7 +34,7 @@
   ao_bi_elec_integral_beta_tmp  = 0.d0

   q = ao_num*ao_num*ao_num*ao_num
-   !$OMP DO SCHEDULE(dynamic)
+   !$OMP DO SCHEDULE(static,1)
   do p=1_8,q
           call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
           if ( (kk(1)>ao_num).or. &
@ -100,7 +100,7 @@
   PROVIDE ao_bielec_integrals_in_map 
           
   integer(omp_lock_kind) :: lck(ao_num)
-   integer*8                      :: i8
+   integer(map_size_kind)     :: i8
   integer                        :: ii(8), jj(8), kk(8), ll(8), k2
   integer(cache_map_size_kind)   :: n_elements_max, n_elements
   integer(key_kind), allocatable :: keys(:)
@ -120,7 +120,6 @@
   ao_bi_elec_integral_beta_tmp  = 0.d0

   !$OMP DO SCHEDULE(static,1)
-   !DIR$ NOVECTOR
   do i8=0_8,ao_integrals_map%map_size
     n_elements = n_elements_max
     call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
@ -144,10 +143,12 @@
       enddo
     enddo
   enddo
-   !$OMP END DO NOWAIT
+   !$OMP END DO 
+   !$OMP BARRIER
   !$OMP CRITICAL
   ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
   !$OMP END CRITICAL
+   !$OMP BARRIER
   !$OMP CRITICAL
   ao_bi_elec_integral_beta  += ao_bi_elec_integral_beta_tmp
   !$OMP END CRITICAL
--- a/src/scf_utils/EZFIO.cfg
+++ b/src/scf_utils/EZFIO.cfg
@ -26,7 +26,7 @@ default: 500
 type: Positive_float
 doc: Energy shift on the virtual MOs to improve SCF convergence
 interface: ezfio,provider,ocaml
-default: 0.1
+default: 0.

 [scf_algorithm]
 type: character*(32)
--- a/src/scf_utils/roothaan_hall_scf.irp.f
+++ b/src/scf_utils/roothaan_hall_scf.irp.f
@ -110,7 +110,11 @@ END_DOC
    do while (Delta_energy_SCF .ge. 0.d0)
      mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save
      TOUCH mo_coef
+      if (level_shift <= 0.d0) then
+        level_shift = 1.d0
+      else
        level_shift = level_shift * 2.0d0
+      endif
      mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
      if(no_oa_or_av_opt)then
        call reorder_active_orb