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Merge pull request #136 from scemama/master

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Corrected bug with sperical guess
This commit is contained in:
Anthony Scemama 2016-02-04 23:58:07 +01:00
commit c7216248d3
3 changed files with 16 additions and 10 deletions
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6
src/MO_Basis/ao_ortho_canonical.irp.f
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@ -16,15 +16,15 @@
do while (i <= ao_num) do while (i <= ao_num)
select case ( ao_l(i) ) select case ( ao_l(i) )
case (0) case (0)
ao_cart_to_sphe_coef(i,i) = 1.d0
i += 1
ao_cart_to_sphe_num += 1 ao_cart_to_sphe_num += 1
ao_cart_to_sphe_coef(i,ao_cart_to_sphe_num) = 1.d0
i += 1
BEGIN_TEMPLATE BEGIN_TEMPLATE
case ($SHELL) case ($SHELL)
if (ao_power(i,1) == $SHELL) then if (ao_power(i,1) == $SHELL) then
do k=1,size(cart_to_sphe_$SHELL,2) do k=1,size(cart_to_sphe_$SHELL,2)
do j=1,size(cart_to_sphe_$SHELL,1) do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_coef(i+j-1,i+k-1) = cart_to_sphe_$SHELL(j,k) ao_cart_to_sphe_coef(i+j-1,ao_cart_to_sphe_num+k) = cart_to_sphe_$SHELL(j,k)
enddo enddo
enddo enddo
i += size(cart_to_sphe_$SHELL,1) i += size(cart_to_sphe_$SHELL,1)

14
tests/bats/qp.bats
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@ -100,11 +100,11 @@ function run_FCI() {
} }
@test "SCF H2O cc-pVDZ" { @test "SCF H2O cc-pVDZ" {
run_HF h2o.ezfio -76.0230273511649 run_HF h2o.ezfio -0.760270218692179E+02
} }
@test "FCI H2O cc-pVDZ" { @test "FCI H2O cc-pVDZ" {
run_FCI h2o.ezfio 10000 -76.2315960087713 -76.237428352199 run_FCI h2o.ezfio 10000 -0.762382562429778E+02 -0.762433933485226E+02
} }
@test "CAS_SD H2O cc-pVDZ" { @test "CAS_SD H2O cc-pVDZ" {
@ -113,10 +113,10 @@ function run_FCI() {
ezfio set_file $INPUT ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 1000 ezfio set determinants n_det_max 1000
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-23]" qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cas_sd_selected $INPUT qp_run cas_sd_selected $INPUT
energy="$(ezfio get cas_sd energy)" energy="$(ezfio get cas_sd energy)"
eq $energy -76.2085511296300 1.E-6 eq $energy -0.762219854008117E+02 1.E-5
} }
@test "MRCC H2O cc-pVDZ" { @test "MRCC H2O cc-pVDZ" {
@ -128,7 +128,7 @@ function run_FCI() {
ezfio set determinants read_wf True ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)" energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2165731870755 1.E-3 eq $energy -0.762303253805911E+02 1.E-3
} }
@ -139,11 +139,11 @@ function run_FCI() {
} }
@test "SCF H2O VDZ pseudo" { @test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9457263818675 run_HF h2o_pseudo.ezfio -0.169483703904991E+02
} }
@test "FCI H2O VDZ pseudo" { @test "FCI H2O VDZ pseudo" {
run_FCI h2o_pseudo.ezfio 2000 -17.1476897854369 -17.1598005211929 run_FCI h2o_pseudo.ezfio 2000 -0.171550015498807E+02 -0.171645044185009E+02
} }
#=== Convert #=== Convert

6
tests/run_tests.sh Executable file
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@ -0,0 +1,6 @@
#!/bin/bash
rm -rf work
exec bats bats/qp.bats