diff --git a/config/ifort.cfg b/config/ifort.cfg index 77761c85..b94d0cd4 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -9,7 +9,7 @@ FC : ifort LAPACK_LIB : -mkl=parallel IRPF90 : irpf90 -IRPF90_FLAGS : --ninja --align=32 -DZMQ_PUSH +IRPF90_FLAGS : --ninja --align=32 # Global options ################ diff --git a/config/travis.cfg b/config/travis.cfg index 42180e43..b0144119 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -13,7 +13,7 @@ FC : gfortran -ffree-line-length-none -I . -g LAPACK_LIB : -llapack -lrefblas -ltmglib IRPF90 : irpf90 -IRPF90_FLAGS : --ninja --align=32 --assert -DZMQ_PUSH +IRPF90_FLAGS : --ninja --align=32 --assert # Global options ################ diff --git a/configure b/configure index baeae947..9b59b209 100755 --- a/configure +++ b/configure @@ -480,20 +480,24 @@ def create_ninja_and_rc(l_installed): 'export QP_PYTHON={0}'.format(":".join(l_python)), "", 'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")), 'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")), - 'export PYTHONPATH="${QP_EZFIO}/Python":"${QP_PYTHON}":"${PYTHONPATH}"', - 'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"', - 'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${QP_ROOT}"/lib64:"${LD_LIBRARY_PATH}"', - 'export LIBRARY_PATH="${QP_ROOT}"/lib:"${QP_ROOT}"/lib64:"${LIBRARY_PATH}"', - 'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include', + 'function qp_append_export () {', + ' #Append path $2:${!1}. Add the semicolon only if ${!1} is defined', + ' eval "value_1=\"\${$1}\""', + ' echo ${2}${value_1:+:${value_1}}', + '}', + 'export PYTHONPATH=$(qp_append_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")', + 'export PATH=$(qp_append_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)', + 'export LD_LIBRARY_PATH=$(qp_append_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)', + 'export LIBRARY_PATH=$(qp_append_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)', + 'export C_INCLUDE_PATH=$(qp_append_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)', '', - 'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', + 'if [[ $SHELL == "bash" ]] ; then', + ' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', + 'fi', '', '# Choose the correct network interface', '# export QP_NIC=ib0', '# export QP_NIC=eth0', - '', - '# Choose how to start MPI processes', - '# export QP_MPIRUN="mpirun"', '' ] diff --git a/data/Symmetry/C1 b/data/Symmetry/C1 new file mode 100644 index 00000000..0cbd30c6 --- /dev/null +++ b/data/Symmetry/C1 @@ -0,0 +1,10 @@ +Group C1 +n 1 + + Irred Operation + 1 A E + +Table + 1 + 1 1.00000 + diff --git a/data/Symmetry/C10 b/data/Symmetry/C10 new file mode 100644 index 00000000..2fc79009 --- /dev/null +++ b/data/Symmetry/C10 @@ -0,0 +1,20 @@ +Group C10 +n 6 + + Irred Operation + 1 A E + 2 B C10 + 3 E1 C5 + 4 E2 C10^3 + 5 E3 C5^2 + 6 E4 C2 + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 + 3 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 + 4 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 + 5 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 + 6 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 + diff --git a/data/Symmetry/C10h b/data/Symmetry/C10h new file mode 100644 index 00000000..ca22cc4a --- /dev/null +++ b/data/Symmetry/C10h @@ -0,0 +1,32 @@ +Group C10h +n 12 + + Irred Operation + 1 Ag E + 2 Bg C10 + 3 E1g C5 + 4 E2g C10^3 + 5 E3g C5^2 + 6 E4g C2 + 7 Au i + 8 Bu S10 + 9 E1u S5 + 10 E2u S10^3 + 11 E3u S5^2 + 12 E4u sh + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 + 3 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 2.00000 -1.61800 -0.61800 0.61800 1.61800 -2.00000 + 4 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 + 5 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 2.00000 0.61800 1.61800 -1.61800 -0.61800 -2.00000 + 6 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 + 7 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 8 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 + 9 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -2.00000 1.61800 0.61800 -0.61800 -1.61800 2.00000 + 10 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 -2.00000 -0.61800 1.61800 1.61800 -0.61800 -2.00000 + 11 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 -2.00000 -0.61800 -1.61800 1.61800 0.61800 2.00000 + 12 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -2.00000 1.61800 -0.61800 -0.61800 1.61800 -2.00000 + diff --git a/data/Symmetry/C10v b/data/Symmetry/C10v new file mode 100644 index 00000000..0812f0e5 --- /dev/null +++ b/data/Symmetry/C10v @@ -0,0 +1,24 @@ +Group C10v +n 8 + + Irred Operation + 1 A1 E + 2 A2 C10 + 3 B1 C5 + 4 B2 C10^3 + 5 E1 C5^2 + 6 E2 C2 + 7 E3 sv + 8 E4 sd + +Table + 1 2 3 4 5 6 7 8 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 + 4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000 + 5 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 0.00000 0.00000 + 6 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.00000 0.00000 + 7 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.00000 0.00000 + 8 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 0.00000 0.00000 + diff --git a/data/Symmetry/C11 b/data/Symmetry/C11 new file mode 100644 index 00000000..bd575dd1 --- /dev/null +++ b/data/Symmetry/C11 @@ -0,0 +1,20 @@ +Group C11 +n 6 + + Irred Operation + 1 A E + 2 E1 C11 + 3 E2 C11^2 + 4 E3 C11^3 + 5 E4 C11^4 + 6 E5 C11^5 + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 + 3 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 + 4 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 + 5 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 + 6 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 + diff --git a/data/Symmetry/C11h b/data/Symmetry/C11h new file mode 100644 index 00000000..602a24ec --- /dev/null +++ b/data/Symmetry/C11h @@ -0,0 +1,32 @@ +Group C11h +n 12 + + Irred Operation + 1 A' E + 2 A" C11 + 3 E1' C11^2 + 4 E1" C11^3 + 5 E2' C11^4 + 6 E2" C11^5 + 7 E3' sh + 8 E3" S11 + 9 E4' S11^3 + 10 E4" S11^5 + 11 E5' S11^7 + 12 E5" S11^9 + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 3 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 2.00000 1.68250 -0.28460 -1.91890 -1.30970 0.83080 + 4 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -2.00000 -1.68250 0.28460 1.91890 1.30970 -0.83080 + 5 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 2.00000 0.83080 -1.91890 1.68250 -0.28460 -1.30970 + 6 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 -2.00000 -0.83080 1.91890 -1.68250 0.28460 1.30970 + 7 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 2.00000 -0.28460 0.83080 -1.30970 1.68250 -1.91890 + 8 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -2.00000 0.28460 -0.83080 1.30970 -1.68250 1.91890 + 9 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 2.00000 -1.30970 1.68250 0.83080 -1.91890 -0.28460 + 10 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 -2.00000 1.30970 -1.68250 -0.83080 1.91890 0.28460 + 11 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 2.00000 -1.91890 -1.30970 -0.28460 0.83080 1.68250 + 12 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -2.00000 1.91890 1.30970 0.28460 -0.83080 -1.68250 + diff --git a/data/Symmetry/C11v b/data/Symmetry/C11v new file mode 100644 index 00000000..ed091c6c --- /dev/null +++ b/data/Symmetry/C11v @@ -0,0 +1,22 @@ +Group C11v +n 7 + + Irred Operation + 1 A1 E + 2 A2 C11 + 3 E1 C11^2 + 4 E2 C11^3 + 5 E3 C11^4 + 6 E4 C11^5 + 7 E5 sv + +Table + 1 2 3 4 5 6 7 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 + 3 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 0.00000 + 4 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 0.00000 + 5 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 0.00000 + 6 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 0.00000 + 7 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 0.00000 + diff --git a/data/Symmetry/C12 b/data/Symmetry/C12 new file mode 100644 index 00000000..7e35d9ca --- /dev/null +++ b/data/Symmetry/C12 @@ -0,0 +1,22 @@ +Group C12 +n 7 + + Irred Operation + 1 A E + 2 B C12 + 3 E1 C6 + 4 E2 C4 + 5 E3 C3 + 6 E4 C12^5 + 7 E5 C2 + +Table + 1 2 3 4 5 6 7 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.73200 1.00000 0.00000 -1.00000 -1.73200 -2.00000 + 4 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 + 5 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 + 6 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -1.00000 2.00000 + 7 2.00000 -1.73200 1.00000 0.00000 -1.00000 1.73200 -2.00000 + diff --git a/data/Symmetry/C12h b/data/Symmetry/C12h new file mode 100644 index 00000000..9177b7da --- /dev/null +++ b/data/Symmetry/C12h @@ -0,0 +1,36 @@ +Group C12h +n 14 + + Irred Operation + 1 Ag E + 2 Bg C12 + 3 E1g C6 + 4 E2g C4 + 5 E3g C3 + 6 E4g C12^5 + 7 E5g C2 + 8 Au i + 9 Bu S12 + 10 E1u S6 + 11 E2u S4 + 12 E3u S3 + 13 E4u S12^5 + 14 E5u sh + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.73200 1.00000 0.00000 -1.00000 -1.73200 -2.00000 2.00000 -1.73200 -1.00000 0.00000 1.00000 1.73200 -2.00000 + 4 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 2.00000 1.00000 -1.00000 -2.00000 -1.00000 1.00000 2.00000 + 5 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 2.00000 0.00000 2.00000 0.00000 -2.00000 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+++ b/data/Symmetry/C13h @@ -0,0 +1,36 @@ +Group C13h +n 14 + + Irred Operation + 1 A' E + 2 A" C13 + 3 E1' C13^2 + 4 E1" C13^3 + 5 E2' C13^4 + 6 E2" C13^5 + 7 E3' C13^6 + 8 E3" sh + 9 E4' S13 + 10 E4" S13^3 + 11 E5' S13^5 + 12 E5" S13^7 + 13 E6' S13^9 + 14 E6" S13^11 + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 3 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 2.00000 1.77091 0.24107 -1.49702 -1.94188 -0.70921 1.13613 + 4 2.00000 1.77091 1.13613 0.24107 -0.70921 -1.49702 -1.94188 -2.00000 -1.77091 -0.24107 1.49702 1.94188 0.70921 -1.13613 + 5 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 2.00000 1.13613 -1.94188 0.24107 1.77091 -1.49702 -0.70921 + 6 2.00000 1.13613 -0.70921 -1.94188 -1.49702 0.24107 1.77091 -2.00000 -1.13613 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00000000..7d8fa17b --- /dev/null +++ b/data/Symmetry/C14 @@ -0,0 +1,24 @@ +Group C14 +n 8 + + Irred Operation + 1 A E + 2 B C14 + 3 E1 C7 + 4 E2 C14^3 + 5 E3 C7^2 + 6 E4 C14^5 + 7 E5 C7^3 + 8 E6 C2 + +Table + 1 2 3 4 5 6 7 8 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 + 3 2.00000 1.80190 1.24690 0.44500 -0.44500 -1.24690 -1.80190 -2.00000 + 4 2.00000 1.24690 -0.44500 -1.80190 -1.80190 -0.44500 1.24690 2.00000 + 5 2.00000 0.44500 -1.80190 -1.24690 1.24690 1.80190 -0.44500 -2.00000 + 6 2.00000 -0.44500 -1.80190 1.24690 1.24690 -1.80190 -0.44500 2.00000 + 7 2.00000 -1.24690 -0.44500 1.80190 -1.80190 0.44500 1.24690 -2.00000 + 8 2.00000 -1.80190 1.24690 -0.44500 -0.44500 1.24690 -1.80190 2.00000 + diff --git a/data/Symmetry/C14h b/data/Symmetry/C14h new file mode 100644 index 00000000..544ba479 --- /dev/null +++ b/data/Symmetry/C14h @@ -0,0 +1,40 @@ +Group C14h +n 16 + + Irred Operation + 1 Ag E 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-0.74028 0.53506 -0.32356 0.10828 + diff --git a/data/Symmetry/C29h b/data/Symmetry/C29h new file mode 100644 index 00000000..dbf0778a --- /dev/null +++ b/data/Symmetry/C29h @@ -0,0 +1,68 @@ +Group C29h +n 30 + + Irred Operation + 1 A' E + 2 A" C29 + 3 E1' C29^2 + 4 E1" C29^3 + 5 E2' C29^4 + 6 E2" C29^5 + 7 E3' C29^6 + 8 E3" C29^7 + 9 E4' C29^8 + 10 E4" C29^9 + 11 E5' C29^10 + 12 E5" C29^11 + 13 E6' C29^12 + 14 E6" C29^13 + 15 E7' C29^14 + 16 E7" sh + 17 E8' S29 + 18 E8" S29^3 + 19 E9' S29^5 + 20 E9" S29^7 + 21 E10' S29^9 + 22 E10" S29^11 + 23 E11' S29^13 + 24 E11" S29^15 + 25 E12' S29^17 + 26 E12" S29^19 + 27 E13' S29^21 + 28 E13" S29^23 + 29 E14' S29^25 + 30 E14" S29^27 + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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a/data/Symmetry/C9 b/data/Symmetry/C9 new file mode 100644 index 00000000..eb5f7f13 --- /dev/null +++ b/data/Symmetry/C9 @@ -0,0 +1,18 @@ +Group C9 +n 5 + + Irred Operation + 1 A E + 2 E1 C9 + 3 E2 C9^2 + 4 E3 C3 + 5 E4 C9^4 + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 1.53200 0.34730 -1.00000 -1.87930 + 3 2.00000 0.34730 -1.87930 -1.00000 1.53200 + 4 2.00000 -1.00000 -1.00000 2.00000 -1.00000 + 5 2.00000 -1.87930 1.53200 -1.00000 0.34730 + diff --git a/data/Symmetry/C9h b/data/Symmetry/C9h new file mode 100644 index 00000000..fb34a5d5 --- /dev/null +++ b/data/Symmetry/C9h @@ -0,0 +1,28 @@ +Group C9h +n 10 + + Irred Operation + 1 A' E + 2 A" C9 + 3 E1' C9^2 + 4 E1" C3 + 5 E2' C9^4 + 6 E2" sh + 7 E3' S9 + 8 E3" S3 + 9 E4' S9^5 + 10 E4" S9^7 + +Table + 1 2 3 4 5 6 7 8 9 10 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 3 2.00000 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new file mode 100644 index 00000000..38ee7d31 --- /dev/null +++ b/data/Symmetry/S28 @@ -0,0 +1,38 @@ +Group S28 +n 15 + + Irred Operation + 1 A E + 2 B S28 + 3 E1 C14 + 4 E2 S28^3 + 5 E3 C7 + 6 E4 S28^5 + 7 E5 C14^3 + 8 E6 S4 + 9 E7 C7^2 + 10 E8 S28^9 + 11 E9 C14^5 + 12 E10 S28^11 + 13 E11 C7^3 + 14 E12 S28^13 + 15 E13 C2 + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.94986 1.80194 1.56366 1.24698 0.86777 0.44504 0.00000 -0.44504 -0.86777 -1.24698 -1.56366 -1.80194 -1.94986 -2.00000 + 4 2.00000 1.80194 1.24698 0.44504 -0.44504 -1.24698 -1.80194 -2.00000 -1.80194 -1.24698 -0.44504 0.44504 1.24698 1.80194 2.00000 + 5 2.00000 1.56366 0.44504 -0.86777 -1.80194 -1.94986 -1.24698 0.00000 1.24698 1.94986 1.80194 0.86777 -0.44504 -1.56366 -2.00000 + 6 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 1.24698 -0.44504 -1.80194 -1.80194 -0.44504 1.24698 2.00000 + 7 2.00000 0.86777 -1.24698 -1.94986 -0.44504 1.56366 1.80194 0.00000 -1.80194 -1.56366 0.44504 1.94986 1.24698 -0.86777 -2.00000 + 8 2.00000 0.44504 -1.80194 -1.24698 1.24698 1.80194 -0.44504 -2.00000 -0.44504 1.80194 1.24698 -1.24698 -1.80194 0.44504 2.00000 + 9 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 + 10 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 -0.44504 -1.80194 1.24698 1.24698 -1.80194 -0.44504 2.00000 + 11 2.00000 -0.86777 -1.24698 1.94986 -0.44504 -1.56366 1.80194 0.00000 -1.80194 1.56366 0.44504 -1.94986 1.24698 0.86777 -2.00000 + 12 2.00000 -1.24698 -0.44504 1.80194 -1.80194 0.44504 1.24698 -2.00000 1.24698 0.44504 -1.80194 1.80194 -0.44504 -1.24698 2.00000 + 13 2.00000 -1.56366 0.44504 0.86777 -1.80194 1.94986 -1.24698 0.00000 1.24698 -1.94986 1.80194 -0.86777 -0.44504 1.56366 -2.00000 + 14 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 -1.80194 1.24698 -0.44504 -0.44504 1.24698 -1.80194 2.00000 + 15 2.00000 -1.94986 1.80194 -1.56366 1.24698 -0.86777 0.44504 0.00000 -0.44504 0.86777 -1.24698 1.56366 -1.80194 1.94986 -2.00000 + diff --git a/data/Symmetry/S32 b/data/Symmetry/S32 new file mode 100644 index 00000000..50be7a87 --- /dev/null +++ b/data/Symmetry/S32 @@ -0,0 +1,42 @@ +Group S32 +n 17 + + Irred Operation + 1 A E + 2 B S32 + 3 E1 C16 + 4 E2 S32^3 + 5 E3 C8 + 6 E4 S32^5 + 7 E5 C16^3 + 8 E6 S32^7 + 9 E7 C4 + 10 E8 S32^9 + 11 E9 C16^5 + 12 E10 S32^11 + 13 E11 C8^3 + 14 E12 S32^13 + 15 E13 C16^7 + 16 E14 S32^15 + 17 E15 C2 + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.96157 1.84776 1.66294 1.41421 1.11114 0.76537 0.39018 0.00000 -0.39018 -0.76537 -1.11114 -1.41421 -1.66294 -1.84776 -1.96157 -2.00000 + 4 2.00000 1.84776 1.41421 0.76537 0.00000 -0.76537 -1.41421 -1.84776 -2.00000 -1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000 + 5 2.00000 1.66294 0.76537 -0.39018 -1.41421 -1.96157 -1.84776 -1.11114 0.00000 1.11114 1.84776 1.96157 1.41421 0.39018 -0.76537 -1.66294 -2.00000 + 6 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 + 7 2.00000 1.11114 -0.76537 -1.96157 -1.41421 0.39018 1.84776 1.66294 0.00000 -1.66294 -1.84776 -0.39018 1.41421 1.96157 0.76537 -1.11114 -2.00000 + 8 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000 + 9 2.00000 0.39018 -1.84776 -1.11114 1.41421 1.66294 -0.76537 -1.96157 0.00000 1.96157 0.76537 -1.66294 -1.41421 1.11114 1.84776 -0.39018 -2.00000 + 10 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 + 11 2.00000 -0.39018 -1.84776 1.11114 1.41421 -1.66294 -0.76537 1.96157 0.00000 -1.96157 0.76537 1.66294 -1.41421 -1.11114 1.84776 0.39018 -2.00000 + 12 2.00000 -0.76537 -1.41421 1.84776 0.00000 -1.84776 1.41421 0.76537 -2.00000 0.76537 1.41421 -1.84776 0.00000 1.84776 -1.41421 -0.76537 2.00000 + 13 2.00000 -1.11114 -0.76537 1.96157 -1.41421 -0.39018 1.84776 -1.66294 0.00000 1.66294 -1.84776 0.39018 1.41421 -1.96157 0.76537 1.11114 -2.00000 + 14 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 -1.41421 0.00000 1.41421 -2.00000 1.41421 0.00000 -1.41421 2.00000 + 15 2.00000 -1.66294 0.76537 0.39018 -1.41421 1.96157 -1.84776 1.11114 0.00000 -1.11114 1.84776 -1.96157 1.41421 -0.39018 -0.76537 1.66294 -2.00000 + 16 2.00000 -1.84776 1.41421 -0.76537 0.00000 0.76537 -1.41421 1.84776 -2.00000 1.84776 -1.41421 0.76537 0.00000 -0.76537 1.41421 -1.84776 2.00000 + 17 2.00000 -1.96157 1.84776 -1.66294 1.41421 -1.11114 0.76537 -0.39018 0.00000 0.39018 -0.76537 1.11114 -1.41421 1.66294 -1.84776 1.96157 -2.00000 + diff --git a/data/Symmetry/S4 b/data/Symmetry/S4 new file mode 100644 index 00000000..faabefbf --- /dev/null +++ b/data/Symmetry/S4 @@ -0,0 +1,14 @@ +Group S4 +n 3 + + Irred Operation + 1 A E + 2 B S4 + 3 E C2 + +Table + 1 2 3 + 1 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 + 3 2.00000 0.00000 -2.00000 + diff --git a/data/Symmetry/S8 b/data/Symmetry/S8 new file mode 100644 index 00000000..a7a0a0e0 --- /dev/null +++ b/data/Symmetry/S8 @@ -0,0 +1,18 @@ +Group S8 +n 5 + + Irred Operation + 1 A E + 2 B S8 + 3 E1 C4 + 4 E2 S8^3 + 5 E3 C2 + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.41420 0.00000 -1.41420 -2.00000 + 4 2.00000 0.00000 -2.00000 0.00000 2.00000 + 5 2.00000 -1.41420 0.00000 1.41420 -2.00000 + diff --git a/data/Symmetry/T b/data/Symmetry/T new file mode 100644 index 00000000..660b5106 --- /dev/null +++ b/data/Symmetry/T @@ -0,0 +1,14 @@ +Group T +n 3 + + Irred Operation + 1 A E + 2 E C3 + 3 T C2 + +Table + 1 2 3 + 1 1.00000 1.00000 1.00000 + 2 2.00000 -1.00000 2.00000 + 3 3.00000 0.00000 -1.00000 + diff --git a/data/Symmetry/Td b/data/Symmetry/Td new file mode 100644 index 00000000..bb0dbb12 --- /dev/null +++ b/data/Symmetry/Td @@ -0,0 +1,18 @@ +Group Td +n 5 + + Irred Operation + 1 A1 E + 2 A2 C3 + 3 E C2 + 4 T1 S4 + 5 T2 sd + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 2.00000 -1.00000 2.00000 0.00000 0.00000 + 4 3.00000 0.00000 -1.00000 1.00000 -1.00000 + 5 3.00000 0.00000 -1.00000 -1.00000 1.00000 + diff --git a/data/Symmetry/Th b/data/Symmetry/Th new file mode 100644 index 00000000..06232415 --- /dev/null +++ b/data/Symmetry/Th @@ -0,0 +1,20 @@ +Group Th +n 6 + + Irred Operation + 1 Ag E + 2 Eg C3 + 3 Tg C2 + 4 Au i + 5 Eu S6 + 6 Tu sh + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 -1.00000 2.00000 2.00000 -1.00000 2.00000 + 3 3.00000 0.00000 -1.00000 3.00000 0.00000 -1.00000 + 4 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 + 5 2.00000 -1.00000 2.00000 -2.00000 1.00000 -2.00000 + 6 3.00000 0.00000 -1.00000 -3.00000 0.00000 1.00000 + diff --git a/data/list_element.txt b/data/list_element.txt deleted file mode 100644 index b2d081c1..00000000 --- a/data/list_element.txt +++ /dev/null @@ -1,118 +0,0 @@ -1 H Hydrogen -2 He Helium -3 Li Lithium -4 Be Beryllium -5 B Boron -6 C Carbon -7 N Nitrogen -8 O Oxygen -9 F Fluorine -10 Ne Neon -11 Na Sodium -12 Mg Magnesium -13 Al Aluminum -14 Si Silicon -15 P Phosphorus -16 S Sulfur -17 Cl Chlorine -18 Ar Argon -19 K Potassium -20 Ca Calcium -21 Sc Scandium -22 Ti Titanium -23 V Vanadium -24 Cr Chromium -25 Mn Manganese -26 Fe Iron -27 Co Cobalt -28 Ni Nickel -29 Cu Copper -30 Zn Zinc -31 Ga Gallium -32 Ge Germanium -33 As Arsenic -34 Se Selenium -35 Br Bromine -36 Kr Krypton -37 Rb Rubidium -38 Sr Strontium -39 Y Yttrium -40 Zr Zirconium -41 Nb Niobium -42 Mo Molybdenum -43 Tc Technetium -44 Ru Ruthenium -45 Rh Rhodium -46 Pd Palladium -47 Ag Silver -48 Cd Cadmium -49 In Indium -50 Sn Tin -51 Sb Antimony -52 Te Tellurium -53 I Iodine -54 Xe Xenon -55 Cs Cesium -56 Ba Barium -57 La Lanthanum -58 Ce Cerium -59 Pr Praseodymium -60 Nd Neodymium -61 Pm Promethium -62 Sm Samarium -63 Eu Europium -64 Gd Gadolinium -65 Tb Terbium -66 Dy Dysprosium -67 Ho Holmium -68 Er Erbium -69 Tm Thulium -70 Yb Ytterbium -71 Lu Lutetium -72 Hf Hafnium -73 Ta Tantalum -74 W Tungsten -75 Re Rhenium -76 Os Osmium -77 Ir Iridium -78 Pt Platinum -79 Au Gold -80 Hg Mercury -81 Tl Thallium -82 Pb Lead -83 Bi Bismuth -84 Po Polonium -85 At Astatine -86 Rn Radon -87 Fr Francium -88 Ra Radium -89 Ac Actinium -90 Th Thorium -91 Pa Protactinium -92 U Uranium -93 Np Neptunium -94 Pu Plutonium -95 Am Americium -96 Cm Curium -97 Bk Berkelium -98 Cf Californium -99 Es Einsteinium -100 Fm Fermium -101 Md Mendelevium -102 No Nobelium -103 Lr Lawrencium -104 Rf Rutherfordium -105 Db Dubnium -106 Sg Seaborgium -107 Bh Bohrium -108 Hs Hassium -109 Mt Meitnerium -110 Ds Darmstadtium -111 Rg Roentgenium -112 Cn Copernicium -113 Uut Ununtrium -114 Fl Flerovium -115 Uup Ununpentium -116 Lv Livermorium -117 Uus Ununseptium -118 Uuo Ununoctium \ No newline at end of file diff --git a/install/scripts/install_ocaml.sh b/install/scripts/install_ocaml.sh index 88d38845..f322bd0b 100755 --- a/install/scripts/install_ocaml.sh +++ b/install/scripts/install_ocaml.sh @@ -5,7 +5,7 @@ QP_ROOT=$PWD cd - # Normal installation -PACKAGES="core cryptokit.1.10 ocamlfind sexplib ZMQ ppx_sexp_conv ppx_deriving" +PACKAGES="core.v0.9.1 cryptokit.1.10 ocamlfind sexplib.v0.9.1 ZMQ ppx_sexp_conv ppx_deriving" # Needed for ZeroMQ export C_INCLUDE_PATH="${QP_ROOT}"/include:"${C_INCLUDE_PATH}" diff --git a/ocaml/Element.ml b/ocaml/Element.ml index fd08b8da..d3b68d52 100644 --- a/ocaml/Element.ml +++ b/ocaml/Element.ml @@ -499,3 +499,4 @@ let mass x = result x |> Positive_float.of_float + diff --git a/ocaml/Gto.ml b/ocaml/Gto.ml index ab265202..a46be191 100644 --- a/ocaml/Gto.ml +++ b/ocaml/Gto.ml @@ -36,7 +36,10 @@ let of_prim_coef_list pc = let read_one in_channel = (* Fetch number of lines to read on first line *) - let buffer = input_line in_channel in + let buffer = + try input_line in_channel with + | End_of_file -> raise End_Of_Basis + in if ( (String_ext.strip buffer) = "" ) then raise End_Of_Basis; let sym_str = String.sub buffer 0 2 in diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index 48887ca0..90174e18 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -11,6 +11,7 @@ module Determinants_by_hand : sig expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; + state_average_weight : Positive_float.t array; } [@@deriving sexp] val read : unit -> t val read_maybe : unit -> t option @@ -30,6 +31,7 @@ end = struct expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; + state_average_weight : Positive_float.t array; } [@@deriving sexp] ;; @@ -82,7 +84,6 @@ end = struct |> Ezfio.set_determinants_n_det ;; - let read_n_states () = if not (Ezfio.has_determinants_n_states ()) then Ezfio.set_determinants_n_states 1 @@ -96,6 +97,36 @@ end = struct |> Ezfio.set_determinants_n_states ;; + let write_state_average_weight data = + let n_states = + read_n_states () + |> States_number.to_int + in + let data = + Array.map ~f:Positive_float.to_float data + |> Array.to_list + in + Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data + |> Ezfio.set_determinants_state_average_weight + ;; + + let read_state_average_weight () = + if not (Ezfio.has_determinants_state_average_weight ()) then + begin + let n_states = + read_n_states () + |> States_number.to_int + in + let data = + Array.init n_states (fun _ -> 1./.(float_of_int n_states)) + |> Array.map ~f:Positive_float.of_float + in + write_state_average_weight data; + end; + Ezfio.get_determinants_state_average_weight () + |> Ezfio.flattened_ezfio + |> Array.map ~f:Positive_float.of_float + ;; let read_expected_s2 () = if not (Ezfio.has_determinants_expected_s2 ()) then @@ -205,6 +236,7 @@ end = struct psi_coef = read_psi_coef () ; psi_det = read_psi_det () ; n_states = read_n_states () ; + state_average_weight = read_state_average_weight () ; } else failwith "No molecular orbitals, so no determinants" @@ -228,6 +260,7 @@ end = struct psi_coef ; psi_det ; n_states ; + state_average_weight ; } = write_n_int n_int ; write_bit_kind bit_kind; @@ -236,6 +269,7 @@ end = struct write_expected_s2 expected_s2; write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ; write_psi_det ~n_int:n_int ~n_det:n_det psi_det; + write_state_average_weight state_average_weight; ;; @@ -288,12 +322,17 @@ Number of determinants :: n_det = %s +State average weights :: + + state_average_weight = (%s) + Determinants :: %s " (b.expected_s2 |> Positive_float.to_string) (b.n_det |> Det_number.to_string) + (b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:"\t") det_text |> Rst_string.of_string ;; @@ -307,6 +346,7 @@ bit_kind = %s n_det = %s n_states = %s expected_s2 = %s +state_average_weight = %s psi_coef = %s psi_det = %s " @@ -315,6 +355,7 @@ psi_det = %s (b.n_det |> Det_number.to_string) (b.n_states |> States_number.to_string) (b.expected_s2 |> Positive_float.to_string) + (b.state_average_weight |> Array.to_list |> List.map ~f:Positive_float.to_string |> String.concat ~sep:",") (b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string |> String.concat ~sep:", ") (b.psi_det |> Array.to_list |> List.map ~f:(Determinant.to_string diff --git a/ocaml/Makefile b/ocaml/Makefile index 3534c614..b666187f 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -17,7 +17,7 @@ MLLFILES=$(wildcard *.mll) MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml MLIFILES=$(wildcard *.mli) git ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml)) -ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native +ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native element_create_db.byte .PHONY: executables default remake_executables @@ -37,8 +37,9 @@ tests: $(ALL_TESTS) executables: $(QP_ROOT)/data/executables -$(QP_ROOT)/data/executables: remake_executables +$(QP_ROOT)/data/executables: remake_executables element_create_db.byte Qptypes.ml $(QP_ROOT)/scripts/module/create_executables_list.sh + $(QP_ROOT)/ocaml/element_create_db.byte external_libs: opam install cryptokit core diff --git a/ocaml/Zmatrix.ml b/ocaml/Zmatrix.ml index 0aae3441..b963479f 100644 --- a/ocaml/Zmatrix.ml +++ b/ocaml/Zmatrix.ml @@ -196,17 +196,6 @@ let rotation_matrix axis angle = (2. *. (b *. d -. a *. c), 2. *. (c *. d +. a *. b), a *. a +. d *. d -. b *. b -. c *. c)] -(* - [(a *. a +. b *. b -. c *. c -. d *. d, - 2. *. (b *. c +. a *. d), - 2. *. (b *. d -. a *. c)); - (2. *. (b *. c -. a *. d), - a *. a +. c *. c -.b *. b -. d *. d, - 2. *. (c *. d +. a *. b)); - (2. *. (b *. d +. a *. c), - 2. *. (c *. d -. a *. b), - a *. a +. d *. d -. b *. b -. c *. c)] -*) diff --git a/ocaml/element_create_db.ml b/ocaml/element_create_db.ml new file mode 100644 index 00000000..03fbf3cd --- /dev/null +++ b/ocaml/element_create_db.ml @@ -0,0 +1,27 @@ +open Core +open Qptypes +open Element + +let () = + let indices = + Array.init 78 (fun i -> i) + in + Out_channel.with_file (Qpackage.root ^ "/data/list_element.txt") + ~f:(fun out_channel -> + Array.init 110 ~f:(fun i -> + let element = + try + Some (of_charge (Charge.of_int i)) + with + | _ -> None + in + match element with + | None -> "" + | Some x -> Printf.sprintf "%3d %3s %s %f\n" + i (to_string x) (to_long_string x) (Positive_float.to_float @@ mass x ) + ) + |> Array.to_list + |> String.concat ~sep:"" + |> Out_channel.output_string out_channel + ) + diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index 600debf4..ba633a60 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -249,7 +249,7 @@ let parse_input input= in let typ = String_ext.strip typ and name = String_ext.strip name in - let typ_cap = String.capitalize typ in + let typ_cap = String.capitalize_ascii typ in let newstring = Printf.sprintf template name typ typ typ params_val typ typ typ typ params ( String_ext.strip text ) typ_cap in @@ -320,8 +320,8 @@ let parse_input_ezfio input= | _ -> assert false in Printf.sprintf ezfio_template - name typ typ typ typ typ typ typ typ (String.capitalize typ) - ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize typ) + name typ typ typ typ typ typ typ typ (String.capitalize_ascii typ) + ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize_ascii typ) end | _ -> failwith "Error in input_ezfio" in diff --git a/plugins/All_singles/H_apply.irp.f b/plugins/All_singles/H_apply.irp.f index b30fb6d5..04eb1804 100644 --- a/plugins/All_singles/H_apply.irp.f +++ b/plugins/All_singles/H_apply.irp.f @@ -4,21 +4,18 @@ from generate_h_apply import * s = H_apply("just_1h_1p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_1h1p() print s s = H_apply("just_2p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_2p() print s s = H_apply("just_1p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_1p() print s @@ -26,14 +23,12 @@ print s s = H_apply("just_1h_1p_singles",do_double_exc=False) s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_1h1p() print s s = H_apply("just_mono",do_double_exc=False) s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() print s END_SHELL diff --git a/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f b/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f index 3e0d3e07..2a59437e 100644 --- a/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f +++ b/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f @@ -88,7 +88,7 @@ subroutine run_selection_slave(thread,iproc,energy) end do integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then continue endif diff --git a/plugins/CIS/cis.irp.f b/plugins/CIS/cis.irp.f index c14deaa2..a9341a10 100644 --- a/plugins/CIS/cis.irp.f +++ b/plugins/CIS/cis.irp.f @@ -1,4 +1,11 @@ program cis + implicit none + read_wf = .False. + SOFT_TOUCH read_wf + call run +end + +subroutine run implicit none integer :: i diff --git a/plugins/CIS/super_ci.irp.f b/plugins/CIS/super_ci.irp.f index 630b9599..979a48a4 100644 --- a/plugins/CIS/super_ci.irp.f +++ b/plugins/CIS/super_ci.irp.f @@ -12,12 +12,12 @@ subroutine super_CI integer :: k character :: save_char - call write_time(output_hartree_fock) - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') & + call write_time(6) + write(6,'(A4,X,A16, X, A16, X, A16 )') & '====','================','================','================' - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') & + write(6,'(A4,X,A16, X, A16, X, A16 )') & ' N ', 'Energy ', 'Energy diff ', 'Save ' - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') & + write(6,'(A4,X,A16, X, A16, X, A16 )') & '====','================','================','================' E = HF_energy + 1.d0 @@ -39,7 +39,7 @@ subroutine super_CI save_char = ' ' endif E_min = min(E,E_min) - write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, A8 )') & + write(6,'(I4,X,F16.10, X, F16.10, X, A8 )') & k, E, delta_E, save_char if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then exit @@ -55,8 +55,8 @@ subroutine super_CI TOUCH mo_coef enddo - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') & + write(6,'(A4,X,A16, X, A16, X, A16 )') & '====','================','================','================' - call write_time(output_hartree_fock) + call write_time(6) end diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f index 4f63e29e..a37e2165 100644 --- a/plugins/Full_CI/H_apply.irp.f +++ b/plugins/Full_CI/H_apply.irp.f @@ -5,24 +5,20 @@ from generate_h_apply import * s = H_apply("FCI") s.set_selection_pt2("epstein_nesbet_2x2") #s.set_selection_pt2("qdpt") -s.unset_skip() print s s = H_apply("FCI_PT2") s.set_perturbation("epstein_nesbet_2x2") #s.set_perturbation("qdpt") -s.unset_skip() s.unset_openmp() print s s = H_apply("FCI_no_selection") s.set_selection_pt2("dummy") -s.unset_skip() print s s = H_apply("FCI_mono") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.unset_double_excitations() s.unset_openmp() print s diff --git a/plugins/Full_CI_ZMQ/EZFIO.cfg b/plugins/Full_CI_ZMQ/EZFIO.cfg index a0b71e6b..e73c08fb 100644 --- a/plugins/Full_CI_ZMQ/EZFIO.cfg +++ b/plugins/Full_CI_ZMQ/EZFIO.cfg @@ -29,10 +29,10 @@ size: (full_ci_zmq.n_iter) interface: ezfio doc: The energy without a pt2 correction for n_det type: double precision -size: (full_ci_zmq.n_iter,determinants.n_states) +size: (determinants.n_states,full_ci_zmq.n_iter) [pt2_iter] interface: ezfio doc: The pt2 correction for n_det type: double precision -size: (full_ci_zmq.n_iter,determinants.n_states) +size: (determinants.n_states,full_ci_zmq.n_iter) diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index b669a938..7cb54841 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -112,6 +112,8 @@ program fci_zmq write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, & dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) endif + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) print *, '' print *, 'N_det = ', N_det diff --git a/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f b/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f new file mode 100644 index 00000000..01405ef8 --- /dev/null +++ b/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f @@ -0,0 +1,246 @@ +program fci_zmq + implicit none + integer :: i,j,k + double precision, allocatable :: pt2(:) + integer :: degree + integer :: n_det_before, to_select + double precision :: threshold_davidson_in + + allocate (pt2(N_states)) + + double precision :: hf_energy_ref + logical :: has + double precision :: relative_error, absolute_error + integer :: N_states_p + character*(512) :: fmt + + relative_error=PT2_relative_error + absolute_error=PT2_absolute_error + + pt2 = -huge(1.e0) + threshold_davidson_in = threshold_davidson + threshold_davidson = threshold_davidson_in * 100.d0 + SOFT_TOUCH threshold_davidson + + call diagonalize_CI + call save_wavefunction + + call ezfio_has_hartree_fock_energy(has) + if (has) then + call ezfio_get_hartree_fock_energy(hf_energy_ref) + else + hf_energy_ref = ref_bitmask_energy + endif + + if (N_det > N_det_max) then + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + N_det = N_det_max + soft_touch N_det psi_det psi_coef + call diagonalize_CI + call save_wavefunction + N_states_p = min(N_det,N_states) + endif + + n_det_before = 0 + + character*(8) :: pt2_string + double precision :: correlation_energy_ratio + double precision :: threshold_selectors_save, threshold_generators_save + threshold_selectors_save = threshold_selectors + threshold_generators_save = threshold_generators + double precision :: error(N_states) + + correlation_energy_ratio = 0.d0 + + if (.True.) then ! Avoid pre-calculation of CI_energy + do while ( & + (N_det < N_det_max) .and. & + (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & + (correlation_energy_ratio <= correlation_energy_ratio_max) & + ) + write(*,'(A)') '--------------------------------------------------------------------------------' + + + if (do_pt2) then + pt2_string = ' ' + pt2 = 0.d0 + threshold_selectors = 1.d0 + threshold_generators = 1d0 + SOFT_TOUCH threshold_selectors threshold_generators + call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2 + threshold_selectors = threshold_selectors_save + threshold_generators = threshold_generators_save + SOFT_TOUCH threshold_selectors threshold_generators + else + pt2_string = '(approx)' + endif + + + correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / & + (CI_energy(1) + pt2(1) - hf_energy_ref) + correlation_energy_ratio = min(1.d0,correlation_energy_ratio) + + N_states_p = min(N_det,N_states) + + print *, '' + print '(A,I12)', 'Summary at N_det = ', N_det + print '(A)', '-----------------------------------' + print *, '' + call write_double(6,correlation_energy_ratio, 'Correlation ratio') + print *, '' + + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' + write(*,fmt) ('State',k, k=1,N_states_p) + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' + write(*,fmt) '# E ', CI_energy(1:N_states_p) + if (N_states_p > 1) then + write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1) + write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0 + endif + write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' + write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p) + write(*,'(A)') '#' + write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p) + if (N_states_p > 1) then + write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), & + dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p) + write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, & + dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) + endif + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + print *, '' + + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + print*, 'correlation_ratio = ', correlation_energy_ratio + + do k=1, N_states_p + print*,'State ',k + print *, 'PT2 = ', pt2(k) + print *, 'E = ', CI_energy(k) + print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(k) + enddo + + print *, '-----' + if(N_states.gt.1)then + print *, 'Variational Energy difference (au | eV)' + do i=2, N_states_p + print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), & + (CI_energy(i) - CI_energy(1)) * 27.211396641308d0 + enddo + print *, '-----' + print*, 'Variational + perturbative Energy difference (au | eV)' + do i=2, N_states_p + print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), & + (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0 + enddo + endif + call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) + call dump_fci_iterations_value(N_det,CI_energy,pt2) + + n_det_before = N_det + if (s2_eig) then + to_select = N_det/2+1 + to_select = max(N_det/2+1, to_select) + to_select = min(to_select, N_det_max-n_det_before) + else + to_select = N_det + to_select = max(N_det, to_select) + to_select = min(to_select, N_det_max-n_det_before) + endif + call save_natural_mos + call map_deinit(mo_integrals_map) + FREE mo_integrals_map + PROVIDE mo_integrals_map + call four_index_transform_block(ao_integrals_map,mo_integrals_map, & + mo_coef, size(mo_coef,1), & + 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & + 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) + + call ZMQ_selection(to_select, pt2) + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted + + if (N_det >= N_det_max) then + threshold_davidson = threshold_davidson_in + end if + call diagonalize_CI + call save_wavefunction + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + enddo + endif + + if (N_det < N_det_max) then + threshold_davidson = threshold_davidson_in + call diagonalize_CI + call save_wavefunction + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) + endif + + if (do_pt2) then + pt2 = 0.d0 + threshold_selectors = 1.d0 + threshold_generators = 1d0 + SOFT_TOUCH threshold_selectors threshold_generators + call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2 + threshold_selectors = threshold_selectors_save + threshold_generators = threshold_generators_save + SOFT_TOUCH threshold_selectors threshold_generators + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) + endif + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + print*, 'correlation_ratio = ', correlation_energy_ratio + + + call dump_fci_iterations_value(N_det,CI_energy,pt2) + + print *, '' + print '(A,I12)', 'Summary at N_det = ', N_det + print '(A)', '-----------------------------------' + print *, '' + call write_double(6,correlation_energy_ratio, 'Correlation ratio') + print *, '' + + + N_states_p = min(N_det,N_states) + print *, '' + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' + write(*,fmt) ('State',k, k=1,N_states_p) + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' + write(*,fmt) '# E ', CI_energy(1:N_states_p) + if (N_states_p > 1) then + write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1) + write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0 + endif + write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' + write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p) + write(*,'(A)') '#' + write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p) + if (N_states_p > 1) then + write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), & + dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p) + write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, & + dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) + endif + write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' + write(*,fmt) + print *, '' + + + +end diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 906b14d2..5848cec0 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -141,10 +141,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error) deallocate(pt2_detail, comb, computed, tbc) enddo - pt2_stoch_istate = 1 - w(:) = 1.d0/N_states - call update_psi_average_norm_contrib(w) - SOFT_TOUCH psi_average_norm_contrib + FREE psi_average_norm_contrib pt2_stoch_istate endif do k=N_det+1,N_states pt2(k) = 0.d0 diff --git a/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f b/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f index 949eef3c..03b62937 100644 --- a/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f +++ b/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f @@ -73,7 +73,7 @@ subroutine run_pt2_slave(thread,iproc,energy) end do integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then continue endif diff --git a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f index fc89ff14..464f0a9f 100644 --- a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f @@ -93,7 +93,7 @@ subroutine run_selection_slave(thread,iproc,energy) integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then continue endif diff --git a/plugins/Generators_CAS/generators.irp.f b/plugins/Generators_CAS/generators.irp.f index 4e2fcd58..259af99d 100644 --- a/plugins/Generators_CAS/generators.irp.f +++ b/plugins/Generators_CAS/generators.irp.f @@ -7,7 +7,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ] END_DOC integer :: i,k,l logical :: good - call write_time(output_determinants) + call write_time(6) N_det_generators = 0 do i=1,N_det do l=1,n_cas_bitmask @@ -28,7 +28,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ] endif enddo N_det_generators = max(N_det_generators,1) - call write_int(output_determinants,N_det_generators,'Number of generators') + call write_int(6,N_det_generators,'Number of generators') END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] diff --git a/plugins/Generators_full/generators.irp.f b/plugins/Generators_full/generators.irp.f index eea5821b..a04065cf 100644 --- a/plugins/Generators_full/generators.irp.f +++ b/plugins/Generators_full/generators.irp.f @@ -8,7 +8,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ] END_DOC integer :: i double precision :: norm - call write_time(output_determinants) + call write_time(6) norm = 0.d0 N_det_generators = N_det do i=1,N_det @@ -19,7 +19,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ] endif enddo N_det_generators = max(N_det_generators,1) - call write_int(output_determinants,N_det_generators,'Number of generators') + call write_int(6,N_det_generators,'Number of generators') END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] diff --git a/plugins/Generators_restart/generators.irp.f b/plugins/Generators_restart/generators.irp.f index 17854330..bcd8d0d2 100644 --- a/plugins/Generators_restart/generators.irp.f +++ b/plugins/Generators_restart/generators.irp.f @@ -14,7 +14,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ] else print*,'PB in generators restart !!!' endif - call write_int(output_determinants,N_det_generators,'Number of generators') + call write_int(6,N_det_generators,'Number of generators') END_PROVIDER diff --git a/plugins/Hartree_Fock/Fock_matrix.irp.f b/plugins/Hartree_Fock/Fock_matrix.irp.f index 0764c83f..7f473f7a 100644 --- a/plugins/Hartree_Fock/Fock_matrix.irp.f +++ b/plugins/Hartree_Fock/Fock_matrix.irp.f @@ -219,7 +219,7 @@ END_PROVIDER ao_bi_elec_integral_alpha_tmp = 0.d0 ao_bi_elec_integral_beta_tmp = 0.d0 - !$OMP DO SCHEDULE(dynamic) + !$OMP DO SCHEDULE(dynamic,64) !DIR$ NOVECTOR do i8=0_8,ao_integrals_map%map_size n_elements = n_elements_max diff --git a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f index 241721ae..860cc825 100644 --- a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f +++ b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f @@ -20,13 +20,13 @@ END_DOC error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) & ) - call write_time(output_hartree_fock) + call write_time(6) - write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') & + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16)') & '====','================','================','================' - write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') & + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16)') & ' N ', 'Energy ', 'Energy diff ', 'DIIS error ' - write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') & + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16)') & '====','================','================','================' ! Initialize energies and density matrices @@ -115,7 +115,7 @@ END_DOC ! Print results at the end of each iteration - write(output_hartree_fock,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') & + write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') & iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, dim_DIIS if (Delta_energy_SCF < 0.d0) then @@ -128,18 +128,18 @@ END_DOC ! End of Main SCF loop ! - write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') & + write(6,'(A4, 1X, A16, 1X, A16, 1X, A16)') & '====','================','================','================' - write(output_hartree_fock,*) + write(6,*) if(.not.no_oa_or_av_opt)then call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.) endif - call write_double(output_hartree_fock, Energy_SCF, 'Hartree-Fock energy') + call write_double(6, Energy_SCF, 'Hartree-Fock energy') call ezfio_set_hartree_fock_energy(Energy_SCF) - call write_time(output_hartree_fock) + call write_time(6) end diff --git a/plugins/Hartree_Fock/damping_SCF.irp.f b/plugins/Hartree_Fock/damping_SCF.irp.f index 20a8abd7..f97fbf82 100644 --- a/plugins/Hartree_Fock/damping_SCF.irp.f +++ b/plugins/Hartree_Fock/damping_SCF.irp.f @@ -28,13 +28,13 @@ subroutine damping_SCF enddo - call write_time(output_hartree_fock) + call write_time(6) - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & '====','================','================','================', '====' - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save' - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & '====','================','================','================', '====' E = HF_energy + 1.d0 @@ -58,7 +58,7 @@ subroutine damping_SCF save_char = ' ' endif - write(output_hartree_fock,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') & + write(6,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') & k, E, delta_E, delta_D, save_char D_alpha = HF_density_matrix_ao_alpha @@ -115,17 +115,17 @@ subroutine damping_SCF TOUCH mo_coef enddo - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '====' - write(output_hartree_fock,*) + write(6,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '====' + write(6,*) if(.not.no_oa_or_av_opt)then call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.) endif - call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy') + call write_double(6, E_min, 'Hartree-Fock energy') call ezfio_set_hartree_fock_energy(E_min) - call write_time(output_hartree_fock) + call write_time(6) deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) end diff --git a/plugins/MP2/NEEDED_CHILDREN_MODULES b/plugins/MP2/NEEDED_CHILDREN_MODULES index d26e4dee..bdf4b736 100644 --- a/plugins/MP2/NEEDED_CHILDREN_MODULES +++ b/plugins/MP2/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full SingleRefMethod +Perturbation Selectors_full SingleRefMethod ZMQ diff --git a/plugins/MP2/mp2.irp.f b/plugins/MP2/mp2.irp.f index d4721c71..2ea5fd14 100644 --- a/plugins/MP2/mp2.irp.f +++ b/plugins/MP2/mp2.irp.f @@ -9,7 +9,7 @@ subroutine run double precision, allocatable :: pt2(:), norm_pert(:) double precision :: H_pert_diag, E_old integer :: N_st, iter - PROVIDE Fock_matrix_diag_mo + PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated N_st = N_states allocate (pt2(N_st), norm_pert(N_st)) E_old = HF_energy diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 46b08de2..6609790b 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -211,7 +211,7 @@ END_PROVIDER call davidson_diag_mrcc_HS2(psi_det,eigenvectors, & size(eigenvectors,1), & eigenvalues,N_det,N_states,N_states_diag,N_int, & - output_determinants,mrcc_state) + 6,mrcc_state) CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state) CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state) enddo @@ -316,12 +316,12 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ] integer :: j character*(8) :: st - call write_time(output_determinants) + call write_time(6) do j=1,min(N_det,N_states) write(st,'(I4)') j CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion - call write_double(output_determinants,CI_energy_dressed(j),'Energy of state '//trim(st)) - call write_double(output_determinants,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st)) + call write_double(6,CI_energy_dressed(j),'Energy of state '//trim(st)) + call write_double(6,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st)) enddo END_PROVIDER diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 34d26127..e186116d 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -354,12 +354,12 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states) ] integer :: j character*(8) :: st - call write_time(output_determinants) + call write_time(6) do j=1,N_states CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion write(st,'(I4)') j - call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st)) - call write_double(output_determinants,CI_dressed_pt2_new_eigenvectors_s2(j),'S^2 of state '//trim(st)) + call write_double(6,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st)) + call write_double(6,CI_dressed_pt2_new_eigenvectors_s2(j),'S^2 of state '//trim(st)) enddo END_PROVIDER diff --git a/plugins/Perturbation/selection.irp.f b/plugins/Perturbation/selection.irp.f index a9a5b3bb..6ec5062b 100644 --- a/plugins/Perturbation/selection.irp.f +++ b/plugins/Perturbation/selection.irp.f @@ -125,7 +125,7 @@ subroutine remove_small_contributions if (N_removed > 0) then N_det = N_det - N_removed SOFT_TOUCH N_det psi_det psi_coef - call write_int(output_determinants,N_removed, 'Removed determinants') + call write_int(6,N_removed, 'Removed determinants') endif end diff --git a/plugins/Properties/print_hcc.irp.f b/plugins/Properties/print_hcc.irp.f index 45bca5e6..7f74f996 100644 --- a/plugins/Properties/print_hcc.irp.f +++ b/plugins/Properties/print_hcc.irp.f @@ -2,5 +2,16 @@ program print_hcc_main implicit none read_wf = .True. touch read_wf - call print_hcc +! call print_hcc + call routine end + + +subroutine routine + implicit none + integer :: i + do i = 1, mo_tot_num + write(*,'(1000(F16.10,X))')one_body_dm_mo_beta(i,:,1) + enddo +end + diff --git a/plugins/QMC/README.rst b/plugins/QMC/README.rst index 7e942878..129ca95e 100644 --- a/plugins/QMC/README.rst +++ b/plugins/QMC/README.rst @@ -2,6 +2,14 @@ QmcChem Module ============== +For multi-state calculations, to extract state 2 use: + +`` +QP_STATE=2 qp_run save_for_qmcpack x.ezfio +`` +(state 1 is the ground state). + + Documentation ============= diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index 8e8cea7b..94f0c347 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -26,7 +26,7 @@ if do_pseudo: l_element_raw = data_raw.split("\n") l_element = [element_raw.split() for element_raw in l_element_raw] - d_z = dict((abr, z) for (z, abr, ele) in l_element) + d_z = dict((abr, z) for (z, abr, ele, _) in filter(lambda x: x != [], l_element) ) else: print "do_pseudo False" @@ -345,7 +345,10 @@ print "mo_num", mo_num print "det_num", n_det print "" -state = 0 +if "QP_STATE" in os.environ: + state = int(os.environ["QP_STATE"])-1 +else: + state = 0 psi_coef = psi_coef[state] encode = 8*bit_kind diff --git a/plugins/QMC/save_for_qmcchem.irp.f b/plugins/QMC/save_for_qmcchem.irp.f index 771bf618..e9fa60c4 100644 --- a/plugins/QMC/save_for_qmcchem.irp.f +++ b/plugins/QMC/save_for_qmcchem.irp.f @@ -1,7 +1,6 @@ program save_for_qmc integer :: iunit - integer, external :: get_unit_and_open logical :: exists double precision :: e_ref diff --git a/plugins/Selectors_Utils/zmq.irp.f b/plugins/Selectors_Utils/zmq.irp.f index 5f40cd4f..b32436aa 100644 --- a/plugins/Selectors_Utils/zmq.irp.f +++ b/plugins/Selectors_Utils/zmq.irp.f @@ -45,6 +45,7 @@ integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id) integer :: rc character*(256) :: msg + PROVIDE zmq_state zmq_get_$X = 0 if (mpi_master) then diff --git a/plugins/Selectors_full/selectors.irp.f b/plugins/Selectors_full/selectors.irp.f index 42e3c87b..3d58bdcc 100644 --- a/plugins/Selectors_full/selectors.irp.f +++ b/plugins/Selectors_full/selectors.irp.f @@ -8,7 +8,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors] END_DOC integer :: i double precision :: norm, norm_max - call write_time(output_determinants) + call write_time(6) N_det_selectors = N_det if (threshold_generators < 1.d0) then norm = 0.d0 @@ -21,7 +21,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors] enddo N_det_selectors = max(N_det_selectors,N_det_generators) endif - call write_int(output_determinants,N_det_selectors,'Number of selectors') + call write_int(6,N_det_selectors,'Number of selectors') END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ] diff --git a/plugins/Selectors_no_sorted/selectors.irp.f b/plugins/Selectors_no_sorted/selectors.irp.f index 3ac8218d..e81aa795 100644 --- a/plugins/Selectors_no_sorted/selectors.irp.f +++ b/plugins/Selectors_no_sorted/selectors.irp.f @@ -8,11 +8,11 @@ BEGIN_PROVIDER [ integer, N_det_selectors] END_DOC integer :: i double precision :: norm - call write_time(output_determinants) + call write_time(6) norm = 0.d0 N_det_selectors = N_det N_det_selectors = max(N_det_selectors,1) - call write_int(output_determinants,N_det_selectors,'Number of selectors') + call write_int(6,N_det_selectors,'Number of selectors') END_PROVIDER diff --git a/plugins/Symmetry/NEEDED_CHILDREN_MODULES b/plugins/Symmetry/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..7ea84ba4 --- /dev/null +++ b/plugins/Symmetry/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Bitmask Nuclei Determinants diff --git a/plugins/Symmetry/README.rst b/plugins/Symmetry/README.rst new file mode 100644 index 00000000..ba643f88 --- /dev/null +++ b/plugins/Symmetry/README.rst @@ -0,0 +1,12 @@ +======== +Symmetry +======== + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/plugins/Symmetry/Symmetry.main.irp.f b/plugins/Symmetry/Symmetry.main.irp.f new file mode 100644 index 00000000..ffce8082 --- /dev/null +++ b/plugins/Symmetry/Symmetry.main.irp.f @@ -0,0 +1,28 @@ +program Symmetry + implicit none + BEGIN_DOC +! TODO + END_DOC + integer :: i, j, k + character*8 :: sym + +do k=1,n_irrep + print *, sym_operation(k) + do i=1,mo_tot_num + print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k)) + enddo + print *, '' +enddo + + print *, 'Molecule is linear: ', molecule_is_linear + print *, 'Has center of inversion: ', molecule_has_center_of_inversion + print *, 'Has S2n improper rotation: ', molecule_has_improper_rotation + print *, 'Symmetry rotation axis: ', sym_rotation_axis(:) + print *, 'Group: '//point_group + print *, 'Symmetry irreps : ', sym_irrep(1:n_irrep) + print *, 'Symmetry operations : ', sym_operation(1:n_irrep) + print *, 'Character table' + do i=1,n_irrep + print *, i, real(character_table(i,:)) + enddo +end diff --git a/plugins/Symmetry/aos.irp.f b/plugins/Symmetry/aos.irp.f new file mode 100644 index 00000000..ed746a40 --- /dev/null +++ b/plugins/Symmetry/aos.irp.f @@ -0,0 +1,131 @@ +BEGIN_PROVIDER [ double precision, sym_box, (3,2) ] + implicit none + BEGIN_DOC + ! Opposite points of the box containing the molecule + END_DOC + integer :: i,xyz + sym_box(:,:) = 0.d0 + do xyz=1,3 + do i=1,nucl_num + sym_box(xyz,1) = min(sym_box(xyz,1), nucl_coord_sym(i,xyz)) + sym_box(xyz,2) = max(sym_box(xyz,2), nucl_coord_sym(i,xyz)) + enddo + enddo + sym_box(:,1) = sym_box(:,1) - 2.d0 + sym_box(:,2) = sym_box(:,2) + 2.d0 +END_PROVIDER + +subroutine generate_sym_coord(n_sym_points,result) + implicit none + integer, intent(in) :: n_sym_points + double precision, intent(out) :: result(3,n_sym_points) + BEGIN_DOC + ! xyz coordinates of points to check the symmetry, drawn uniformly in the molecular box. + END_DOC + integer :: i, iop + + double precision, external :: halton_ranf + do i=1,n_sym_points,n_irrep + result(1,i) = sym_box(1,1) + halton_ranf(1) * (sym_box(1,2)-sym_box(1,1)) + result(2,i) = sym_box(1,1) + halton_ranf(2) * (sym_box(2,2)-sym_box(2,1)) + result(3,i) = sym_box(1,1) + halton_ranf(3) * (sym_box(3,2)-sym_box(3,1)) + do iop=2,n_irrep + if (iop-1+i > n_sym_points) exit + call dgemm('N','N',3,1,3,1.d0,sym_transformation_matrices(1,1,iop), & + size(sym_transformation_matrices,1),& + result(1,i),size(result,1),0.d0,result(1,i+iop-1),size(result,1)) + enddo + enddo + +end + + +subroutine compute_sym_ao_values(sym_points, n_sym_points, result) + implicit none + BEGIN_DOC + ! Values of the AO symmetry functions + END_DOC + integer, intent(in) :: n_sym_points + double precision, intent(in) :: sym_points(3,n_sym_points) + double precision, intent(out) :: result(n_sym_points, ao_num) + integer :: i, j + double precision :: point(3) + double precision :: x, y, z + double precision :: x2, y2, z2 + integer :: k + + result (:,:) = 0.d0 + do j=1,ao_num + do i=1,n_sym_points + call point_to_input_orientation(sym_points(:,i), point) + x = point(1) - nucl_coord_transp(1,ao_nucl(j)) + y = point(2) - nucl_coord_transp(2,ao_nucl(j)) + z = point(3) - nucl_coord_transp(3,ao_nucl(j)) + x2 = x*x + y*y + z*z + result(i,j) = 0.d0 + do k=1,ao_prim_num(j) + result(i,j) += ao_coef_normalized_ordered_transp(k,j)*exp(-ao_expo_ordered_transp(k,j)*x2) + enddo + x = x**ao_power(j,1) + y = y**ao_power(j,2) + z = z**ao_power(j,3) + result(i,j) = x*y*z*result(i,j) + enddo + enddo + +end + +subroutine compute_sym_mo_values(sym_points, n_sym_points, result) + implicit none + BEGIN_DOC + ! Values of the MO symmetry functions + END_DOC + integer, intent(in) :: n_sym_points + double precision, intent(in) :: sym_points(3,n_sym_points) + double precision, intent(out) :: result(n_sym_points, mo_tot_num) + + double precision, allocatable :: tmp(:,:) + allocate(tmp(n_sym_points,ao_num)) + call compute_sym_ao_values(sym_points,n_sym_points,tmp) + call dgemm('N','N',n_sym_points,mo_tot_num,ao_num, & + 1.d0, tmp,size(tmp,1), mo_coef, size(mo_coef,1), & + 0.d0, result,size(result,1)) + deallocate(tmp) +end + + +subroutine compute_sym_det_values(sym_points, n_sym_points, result) + use bitmasks + implicit none + BEGIN_DOC + ! Values of the determinant symmetry functions + END_DOC + integer, intent(in) :: n_sym_points + double precision, intent(in) :: sym_points(3,n_sym_points) + double precision, intent(out) :: result(n_sym_points, N_det) + + integer :: list(N_int*bit_kind_size,2) + integer :: n_elements(2) + + integer :: i, j, imo + + double precision, allocatable :: tmp(:,:) + + allocate(tmp(n_sym_points,mo_tot_num)) + call compute_sym_mo_values(sym_points, n_sym_points, tmp) + + result = 1.d0 + do i=1,N_det + call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) + do j=1,n_elements(1) + imo = list(j,1) + result(:,i) *= tmp(:,imo) + enddo + do j=1,n_elements(2) + imo = list(j,2) + result(:,i) *= tmp(:,imo) + enddo + enddo + + deallocate(tmp) +end diff --git a/plugins/Symmetry/find_sym.irp.f b/plugins/Symmetry/find_sym.irp.f new file mode 100644 index 00000000..817638b4 --- /dev/null +++ b/plugins/Symmetry/find_sym.irp.f @@ -0,0 +1,376 @@ +BEGIN_PROVIDER [ logical, molecule_is_linear ] + implicit none + BEGIN_DOC + ! True if the molecule is linear + END_DOC + molecule_is_linear = (minval(inertia_tensor_eigenvalues) < 1.d-5) +END_PROVIDER + +BEGIN_PROVIDER [ logical, molecule_has_center_of_inversion ] + implicit none + BEGIN_DOC + ! If true, there is a center of inversion in the WF + END_DOC + molecule_has_center_of_inversion = .True. + integer :: i,j,k + double precision :: point(3) + logical :: found + double precision, external :: u_dot_u + do i=1,nucl_num + found = .False. + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point(:) = nucl_coord_sym_transp(:,i) + nucl_coord_sym_transp(:,j) + if (u_dot_u(point,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + molecule_has_center_of_inversion = .False. + exit + endif + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ] + implicit none + BEGIN_DOC + ! Order of the rotation axis + END_DOC + include 'constants.include.F' + + integer :: i,j,k + double precision :: point(3), point2(3) + logical :: found + double precision, external :: u_dot_u + integer :: iorder, iaxis + + do iaxis=1,3 + do iorder=12,2,-1 + sym_rotation_axis(iaxis) = iorder + do i=1,nucl_num + found = .False. + call sym_apply_rotation(dble(iorder),iaxis,nucl_coord_sym_transp(1,i),point) + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point2(:) = nucl_coord_sym_transp(:,j) - point(:) + if (u_dot_u(point2,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + sym_rotation_axis(iaxis) = 1 + exit + endif + enddo + if (sym_rotation_axis(iaxis) /= 1) then + exit + endif + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ integer, molecule_principal_axis ] +&BEGIN_PROVIDER [ integer, molecule_secondary_axis ] +&BEGIN_PROVIDER [ integer, molecule_ternary_axis ] +&BEGIN_PROVIDER [ logical, molecule_has_secondary_c2_rotation ] + implicit none + BEGIN_DOC +! Which axis is the Z axis + END_DOC + molecule_principal_axis = maxloc(sym_rotation_axis,1) + if (molecule_principal_axis == 1) then + if (sym_rotation_axis(2) > sym_rotation_axis(3)) then + molecule_secondary_axis = 2 + molecule_ternary_axis = 3 + else + molecule_secondary_axis = 3 + molecule_ternary_axis = 2 + endif + else if (molecule_principal_axis == 2) then + if (sym_rotation_axis(1) > sym_rotation_axis(3)) then + molecule_secondary_axis = 1 + molecule_ternary_axis = 3 + else + molecule_secondary_axis = 3 + molecule_ternary_axis = 1 + endif + else if (molecule_principal_axis == 3) then + if (sym_rotation_axis(1) > sym_rotation_axis(2)) then + molecule_secondary_axis = 1 + molecule_ternary_axis = 2 + else + molecule_secondary_axis = 2 + molecule_ternary_axis = 1 + endif + endif + + if (molecule_principal_axis == 1) then + molecule_has_secondary_c2_rotation = (sym_rotation_axis(2)==2) .or. (sym_rotation_axis(3)==2) + else if (molecule_principal_axis == 2) then + molecule_has_secondary_c2_rotation = (sym_rotation_axis(1)==2) .or. (sym_rotation_axis(3)==2) + else if (molecule_principal_axis == 3) then + molecule_has_secondary_c2_rotation = (sym_rotation_axis(1)==2) .or. (sym_rotation_axis(2)==2) + endif + + if (molecule_has_secondary_c2_rotation) then + integer :: swap + if ( (sym_rotation_axis(molecule_secondary_axis) /= 2).and. & + (sym_rotation_axis(molecule_ternary_axis) == 2) ) then + swap = molecule_secondary_axis + molecule_secondary_axis = molecule_ternary_axis + molecule_ternary_axis = swap + endif + endif + +END_PROVIDER + + + +BEGIN_PROVIDER [ logical, molecule_has_improper_rotation ] + implicit none + BEGIN_DOC + ! Order of the rotation axis + END_DOC + include 'constants.include.F' + + integer :: i,j,k + double precision :: point(3), point2(3) + logical :: found + double precision, external :: u_dot_u + integer :: iorder, iaxis + iaxis=molecule_principal_axis + iorder = 2*sym_rotation_axis(iaxis) + molecule_has_improper_rotation = .True. + do i=1,nucl_num + found = .False. + call sym_apply_improper_rotation(dble(iorder),iaxis,nucl_coord_sym_transp(1,i),point) + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point2(:) = nucl_coord_sym_transp(:,j) - point(:) + if (u_dot_u(point2,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + molecule_has_improper_rotation = .False. + exit + endif + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ logical, molecule_has_center_of_inversion ] + implicit none + BEGIN_DOC + ! If true, there is a center of inversion in the WF + END_DOC + molecule_has_center_of_inversion = .True. + integer :: i,j,k + double precision :: point(3) + logical :: found + double precision, external :: u_dot_u + do i=1,nucl_num + found = .False. + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point(:) = nucl_coord_sym_transp(:,i) + nucl_coord_sym_transp(:,j) + if (u_dot_u(point,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + molecule_has_center_of_inversion = .False. + exit + endif + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ logical, molecule_has_sigma_plane, (3) ] + implicit none + BEGIN_DOC + ! If true, there is a symmetry plane perpendicular to the main axis + END_DOC + integer :: i,j,k + double precision :: point(3), point2(3) + logical :: found + double precision, external :: u_dot_u + integer :: iaxis + do iaxis=1,3 + molecule_has_sigma_plane(iaxis) = .True. + do i=1,nucl_num + found = .False. + point(:) = nucl_coord_sym_transp(:,i) + point(iaxis) = -point(iaxis) + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point2(:) = nucl_coord_sym_transp(:,j) - point(:) + if (u_dot_u(point2,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + molecule_has_sigma_plane(iaxis) = .False. + exit + endif + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ character*16, point_group ] + implicit none + BEGIN_DOC +! Point group of the molecule + END_DOC + + character*2, save :: i_to_a(24) = (/ '1 ', '2 ', '3 ', '4 ', '5 ', '6 ', '7 ', '8 ', '9 ', & + '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', & + '21', '22', '23', '24' /) + point_group = 'C1' + if (molecule_is_linear) then + if (molecule_has_center_of_inversion) then + point_group = 'Dinfh' + else + point_group = 'Cinfv' + endif + else + if (maxval(sym_rotation_axis) == 1) then + if (molecule_has_sigma_plane(1).or.molecule_has_sigma_plane(2).or.& + molecule_has_sigma_plane(3) ) then + point_group = 'Cs' + else + if (molecule_has_center_of_inversion) then + point_group = 'Ci' + endif + endif + else + if (molecule_has_secondary_c2_rotation) then + if (molecule_has_sigma_plane(molecule_principal_axis)) then + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' + else + if (molecule_has_sigma_plane(molecule_secondary_axis)) then + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' + else + if (molecule_has_sigma_plane(molecule_ternary_axis)) then + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' + else + if ( (sym_rotation_axis(1) == 2).and. & + (sym_rotation_axis(2) == 2).and. & + (sym_rotation_axis(3) == 2).and. & + (inertia_tensor_eigenvalues(1) == inertia_tensor_eigenvalues(2)).and. & + (inertia_tensor_eigenvalues(1) == inertia_tensor_eigenvalues(3)) ) then + point_group = 'Td' + else + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) + endif + endif + endif + endif + else + if (molecule_has_sigma_plane(molecule_principal_axis)) then + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' + else + if (molecule_has_sigma_plane(molecule_secondary_axis)) then + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' + else + if (molecule_has_sigma_plane(molecule_ternary_axis)) then + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' + else + if (molecule_has_improper_rotation) then + point_group = 'S'//trim(i_to_a(2*sym_rotation_axis(molecule_principal_axis))) + else + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) + endif + endif + endif + endif + endif + endif + endif +END_PROVIDER + + + +BEGIN_PROVIDER [ integer, n_irrep ] + implicit none + BEGIN_DOC + ! Number of Irreducible representations + END_DOC + integer :: iunit, n, i + character*(256) :: qproot, buffer + integer, external :: getUnitAndOpen + call getenv('QP_ROOT',qproot) + iunit = getUnitAndOpen(trim(qproot)//'/data/Symmetry/'//trim(point_group),'r') + read(iunit,*) ! 1st line + read(iunit,*) buffer, n_irrep + close(iunit) +END_PROVIDER + + BEGIN_PROVIDER [ character*8, sym_irrep, (n_irrep) ] +&BEGIN_PROVIDER [ character*8, sym_operation, (n_irrep) ] +&BEGIN_PROVIDER [ double precision, character_table, (n_irrep,n_irrep) ] + implicit none + BEGIN_DOC + ! Irreducible representation labels, labels of symmetry operations and + ! Character table : columns are sym operations and lines are Irreps + END_DOC + integer :: iunit, n, i + character*(256) :: qproot, buffer + integer, external :: getUnitAndOpen + call getenv('QP_ROOT',qproot) + iunit = getUnitAndOpen(trim(qproot)//'/data/Symmetry/'//trim(point_group),'r') + buffer = '' + read(iunit,*) ! 1st line + read(iunit,*) buffer, n + read(iunit,*) ! empty line + read(iunit,*) ! Irred Operation + do i=1,n + read(iunit,*) buffer, sym_irrep(i), sym_operation(i) + enddo + read(iunit,*) ! empty line + read(iunit,*) ! Table + read(iunit,*) ! 1 2 3 ... + do i=1,n + read(iunit,*) buffer, character_table(i,1:n) + enddo + close(iunit) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ] + implicit none + BEGIN_DOC + ! Symmetry operations applied on MOs + END_DOC + + double precision, allocatable :: sym_points(:,:), ref_points(:,:) + double precision, allocatable :: val(:,:,:) + integer :: iangle, n_sym_points + double precision :: angle + integer :: iop, imo, ipoint, l, i + double precision :: sym_operations_on_mos(mo_tot_num) + logical :: possible_irrep(n_irrep,mo_tot_num) + + do imo=1,mo_tot_num + print *, 'MO ', imo + do i=1,n_irrep + if (possible_irrep(i,imo)) then + print *, sym_irrep(i) + endif + enddo + print *, '' + enddo + +END_PROVIDER + diff --git a/plugins/Symmetry/nuclei.irp.f b/plugins/Symmetry/nuclei.irp.f new file mode 100644 index 00000000..405b529a --- /dev/null +++ b/plugins/Symmetry/nuclei.irp.f @@ -0,0 +1,122 @@ +subroutine point_to_standard_orientation(point_in,point_out) + implicit none + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + BEGIN_DOC + ! Returns the coordinates of a point in the standard orientation + END_DOC + double precision :: point_tmp(3) + + point_tmp(1) = point_in(1) - center_of_mass(1) + point_tmp(2) = point_in(2) - center_of_mass(2) + point_tmp(3) = point_in(3) - center_of_mass(3) + + point_out(1) = point_tmp(1)*inertia_tensor_eigenvectors(1,1) + & + point_tmp(2)*inertia_tensor_eigenvectors(2,1) + & + point_tmp(3)*inertia_tensor_eigenvectors(3,1) + + point_out(2) = point_tmp(1)*inertia_tensor_eigenvectors(1,2) + & + point_tmp(2)*inertia_tensor_eigenvectors(2,2) + & + point_tmp(3)*inertia_tensor_eigenvectors(3,2) + + point_out(3) = point_tmp(1)*inertia_tensor_eigenvectors(1,3) + & + point_tmp(2)*inertia_tensor_eigenvectors(2,3) + & + point_tmp(3)*inertia_tensor_eigenvectors(3,3) + +end + +subroutine point_to_input_orientation(point_in,point_out) + implicit none + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + BEGIN_DOC + ! Returns the coordinates of a point in the input orientation + END_DOC + double precision :: point_tmp(3) + + point_tmp(1) = point_in(1)*inertia_tensor_eigenvectors(1,1) + & + point_in(2)*inertia_tensor_eigenvectors(1,2) + & + point_in(3)*inertia_tensor_eigenvectors(1,3) + + point_tmp(2) = point_in(1)*inertia_tensor_eigenvectors(2,1) + & + point_in(2)*inertia_tensor_eigenvectors(2,2) + & + point_in(3)*inertia_tensor_eigenvectors(2,3) + + point_tmp(3) = point_in(1)*inertia_tensor_eigenvectors(3,1) + & + point_in(2)*inertia_tensor_eigenvectors(3,2) + & + point_in(3)*inertia_tensor_eigenvectors(3,3) + + point_out(1) = point_tmp(1) + center_of_mass(1) + point_out(2) = point_tmp(2) + center_of_mass(2) + point_out(3) = point_tmp(3) + center_of_mass(3) + +end + +BEGIN_PROVIDER [ double precision, nucl_coord_sym, (nucl_num,3) ] + implicit none + + BEGIN_DOC + ! Nuclear coordinates in standard orientation + END_DOC + + if (mpi_master) then + integer :: i + do i=1,nucl_num + call point_to_standard_orientation(nucl_coord(i,:), nucl_coord_sym(i,:)) + enddo + + character*(64), parameter :: f = '(A16, 4(1X,F12.6))' + character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' + double precision, parameter :: a0= 0.529177249d0 + + call write_time(6) + write(6,'(A)') '' + write(6,'(A)') 'Nuclear Coordinates in standard orientation (Angstroms)' + write(6,'(A)') '=======================================================' + write(6,'(A)') '' + write(6,ft) & + '================','============','============','============','============' + write(6,*) & + ' Atom Charge X Y Z ' + write(6,ft) & + '================','============','============','============','============' + do i=1,nucl_num + write(6,f) nucl_label(i), nucl_charge(i), & + nucl_coord_sym(i,1)*a0, & + nucl_coord_sym(i,2)*a0, & + nucl_coord_sym(i,3)*a0 + enddo + write(6,ft) & + '================','============','============','============','============' + write(6,'(A)') '' + + endif + + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( nucl_coord_sym, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read nucl_coord_sym with MPI' + endif + IRP_ENDIF + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, nucl_coord_sym_transp, (3,nucl_num) ] + implicit none + BEGIN_DOC + ! Transposed array of nucl_coord + END_DOC + integer :: i, k + nucl_coord_sym_transp = 0.d0 + + do i=1,nucl_num + nucl_coord_sym_transp(1,i) = nucl_coord_sym(i,1) + nucl_coord_sym_transp(2,i) = nucl_coord_sym(i,2) + nucl_coord_sym_transp(3,i) = nucl_coord_sym(i,3) + enddo +END_PROVIDER + + diff --git a/plugins/Symmetry/sym_operation.irp.f b/plugins/Symmetry/sym_operation.irp.f new file mode 100644 index 00000000..ccf72ec3 --- /dev/null +++ b/plugins/Symmetry/sym_operation.irp.f @@ -0,0 +1,70 @@ +subroutine sym_apply_inversion(point_in, point_out) + implicit none + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + point_out(:) = -point_in(:) +end + +subroutine sym_apply_reflexion(iaxis,point_in,point_out) + implicit none + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + point_out(:) = point_in(:) + point_out(iaxis) = -point_in(iaxis) + +end + +subroutine sym_apply_diagonal_reflexion(angle,iaxis,point_in,point_out) + implicit none + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3), angle + double precision, intent(out) :: point_out(3) + double precision :: point_tmp1(3), point_tmp2(3) + integer :: iaxis2 + iaxis2 = mod(iaxis,3)+1 +! iaxis2 = mod(iaxis2,3)+1 + call sym_apply_rotation(-angle,iaxis,point_in,point_tmp1) + call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2) + call sym_apply_rotation(angle,iaxis,point_tmp2,point_out) +end + +subroutine sym_apply_rotation(angle,iaxis,point_in,point_out) + implicit none + double precision, intent(in) :: angle + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + double precision :: theta, sin_t, cos_t + double precision, parameter :: pi = dacos(-1.d0) + theta = 2.d0*pi/angle + sin_t = dsin(theta) + cos_t = dcos(theta) + if (iaxis==1) then + point_out(1) = point_in(1) + point_out(2) = point_in(2)*cos_t - point_in(3)*sin_t + point_out(3) = point_in(2)*sin_t + point_in(3)*cos_t + else if (iaxis==2) then + point_out(1) = point_in(1)*cos_t - point_in(3)*sin_t + point_out(2) = point_in(2) + point_out(3) = point_in(1)*sin_t + point_in(3)*cos_t + endif + if (iaxis==3) then + point_out(1) = point_in(1)*cos_t - point_in(2)*sin_t + point_out(2) = point_in(1)*sin_t + point_in(2)*cos_t + point_out(3) = point_in(3) + endif +end + +subroutine sym_apply_improper_rotation(angle,iaxis,point_in,point_out) + implicit none + double precision, intent(in) :: angle + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + double precision :: point_tmp(3) + call sym_apply_rotation(angle,iaxis,point_in,point_tmp) + call sym_apply_reflexion(iaxis,point_tmp,point_out) +end + + diff --git a/plugins/dress_zmq/dress_slave.irp.f b/plugins/dress_zmq/dress_slave.irp.f index b699dd73..560f536d 100644 --- a/plugins/dress_zmq/dress_slave.irp.f +++ b/plugins/dress_zmq/dress_slave.irp.f @@ -1,4 +1,4 @@ -program dress_slave +subroutine dress_slave() implicit none BEGIN_DOC ! Helper program to compute the dress in distributed mode. diff --git a/plugins/dress_zmq/dress_zmq.irp.f b/plugins/dress_zmq/dress_zmq.irp.f index 1b06b391..a18bc882 100644 --- a/plugins/dress_zmq/dress_zmq.irp.f +++ b/plugins/dress_zmq/dress_zmq.irp.f @@ -1,4 +1,4 @@ -program dress_zmq +subroutine dress_zmq() implicit none double precision, allocatable :: energy(:) allocate (energy(N_states)) diff --git a/plugins/dress_zmq/dressing.irp.f b/plugins/dress_zmq/dressing.irp.f index 34c9a33d..c30d9602 100644 --- a/plugins/dress_zmq/dressing.irp.f +++ b/plugins/dress_zmq/dressing.irp.f @@ -79,7 +79,6 @@ END_PROVIDER allocate(dress(N_states), del(N_states, N_det_non_ref), del_s2(N_states, N_det_non_ref)) - delta_ij = 0d0 delta_ii = 0d0 delta_ij_s2 = 0d0 diff --git a/plugins/dress_zmq/run_dress_slave.irp.f b/plugins/dress_zmq/run_dress_slave.irp.f index d8a5cbbe..6f63c96c 100644 --- a/plugins/dress_zmq/run_dress_slave.irp.f +++ b/plugins/dress_zmq/run_dress_slave.irp.f @@ -55,33 +55,40 @@ subroutine run_dress_slave(thread,iproc,energy) dress_detail = 0d0 do call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) - + if(task_id /= 0) then read (task,*) subset, i_generator contrib = 0d0 delta_ij_loc = 0d0 delta_ii_loc = 0d0 - do h=1, hh_shortcut(0) - call apply_hole_local(psi_det_generators(1,1,i_generator), hh_exists(1, h), mask, ok, N_int) - if(.not. ok) cycle - omask = 0_bit_kind - if(hh_exists(1, h) /= 0) omask = mask - n = 1 - do p=hh_shortcut(h), hh_shortcut(h+1)-1 - call apply_particle_local(mask, pp_exists(1, p), abuf(1,1,n), ok, N_int) - if(ok) n = n + 1 - if(n > N_det_non_ref) stop "Buffer too small in dress..." - end do - n = n - 1 - - if(n /= 0) then - n = n + 1 + if(do_dress_with_alpha_buffer .or. do_dress_with_alpha) then + do h=1, hh_shortcut(0) + call apply_hole_local(psi_det_generators(1,1,i_generator), hh_exists(1, h), mask, ok, N_int) + if(.not. ok) cycle + omask = 0_bit_kind + if(hh_exists(1, h) /= 0) omask = mask + n = 1 + do p=hh_shortcut(h), hh_shortcut(h+1)-1 + call apply_particle_local(mask, pp_exists(1, p), abuf(1,1,n), ok, N_int) + if(ok) n = n + 1 + if(n > N_det_non_ref) stop "Buffer too small in dress..." + end do n = n - 1 - !! DRESS HERE !! - !call dress_part_dress_1c(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), & - ! i_generator,n,abuf,N_int,omask,contrib) - endif - end do + + if(n /= 0) then + if(do_dress_with_alpha_buffer) then + call dress_with_alpha_buffer(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), & + i_generator,n,abuf,N_int,omask,contrib) + else + stop 'dress_with_alpha not implemented yet' + end if + endif + end do + else if(do_dress_with_generator) then + stop 'dress_with_generator not implemented yet' + else + stop 'no dressing level defined' + end if dress_detail(:) = contrib call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) call push_dress_results(zmq_socket_push, i_generator, dress_detail, delta_ij_loc(1,1,1), task_id) diff --git a/plugins/mrcepa0/dress_types.f90 b/plugins/mrcepa0/dress_types.f90 new file mode 100644 index 00000000..7b1a3c70 --- /dev/null +++ b/plugins/mrcepa0/dress_types.f90 @@ -0,0 +1,10 @@ +module dress_types + type dress_buffer + double precision, pointer :: buf(:,:,:), buf0(:,:), coef(:) + double precision :: N + integer, pointer :: det_to_buf(:), buf_to_det(:) + integer :: free_under, pos, N_slot + logical :: full + endtype +end module + diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index 5dfa8556..727bdba7 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -963,6 +963,19 @@ END_PROVIDER enddo end do end do +! else if(mrmode == 10) then +! do i = 1, N_det_ref +! do i_state = 1, N_states +! delta_ii(i_state,i)= delta_ii_mrsc2(i_state,i) +! delta_ii_s2(i_state,i)= delta_ii_s2_mrsc2(i_state,i) +! enddo +! do j = 1, N_det_non_ref +! do i_state = 1, N_states +! delta_ij(i_state,j,i) = delta_ij_mrsc2(i_state,j,i) +! delta_ij_s2(i_state,j,i) = delta_ij_s2_mrsc2(i_state,j,i) +! enddo +! end do +! end do else if(mrmode == 5) then do i = 1, N_det_ref do i_state = 1, N_states diff --git a/plugins/mrcepa0/dressing_slave.irp.f b/plugins/mrcepa0/dressing_slave.irp.f index 46a24a57..fa486101 100644 --- a/plugins/mrcepa0/dressing_slave.irp.f +++ b/plugins/mrcepa0/dressing_slave.irp.f @@ -59,7 +59,6 @@ subroutine mrsc2_dressing_slave(thread,iproc) integer, external :: connect_to_taskserver, disconnect_from_taskserver !double precision, external :: get_dij - integer, external :: add_task_to_taskserver zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then @@ -208,7 +207,7 @@ subroutine mrsc2_dressing_slave(thread,iproc) deallocate(delta) - if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then continue endif call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) diff --git a/plugins/mrcepa0/mrcc_sto.irp.f b/plugins/mrcepa0/mrcc_sto.irp.f deleted file mode 100644 index 5c4d318d..00000000 --- a/plugins/mrcepa0/mrcc_sto.irp.f +++ /dev/null @@ -1,27 +0,0 @@ -program mrsc2sub - implicit none - double precision, allocatable :: energy(:) - allocate (energy(N_states)) - - !!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc - mrmode = 4 - - read_wf = .True. - SOFT_TOUCH read_wf - call set_generators_bitmasks_as_holes_and_particles - if (.True.) then - integer :: i,j - do j=1,N_states - do i=1,N_det - psi_coef(i,j) = CI_eigenvectors(i,j) - enddo - enddo - SOFT_TOUCH psi_coef - endif - call run(N_states,energy) - if(do_pt2)then - call run_pt2(N_states,energy) - endif - deallocate(energy) -end - diff --git a/plugins/mrcepa0/mrcc_stoch.irp.f b/plugins/mrcepa0/mrcc_stoch.irp.f deleted file mode 100644 index 7a11d292..00000000 --- a/plugins/mrcepa0/mrcc_stoch.irp.f +++ /dev/null @@ -1,38 +0,0 @@ -program mrcc_stoch - implicit none - read_wf = .True. - SOFT_TOUCH read_wf - PROVIDE mo_bielec_integrals_in_map - call run -end - -subroutine run - implicit none - integer :: i,j,k - logical, external :: detEq - - double precision, allocatable :: mrcc(:) - integer :: degree - integer :: n_det_before, to_select - double precision :: threshold_davidson_in - - double precision :: E_CI_before, relative_error - - allocate (mrcc(N_states)) - mrcc = 0.d0 - !call random_seed() - E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion - threshold_selectors = 1.d0 - threshold_generators = 1d0 - relative_error = 5.d-2 - call ZMQ_mrcc(E_CI_before, mrcc, relative_error) - !print *, 'Final step' - !print *, 'N_det = ', N_det - print *, 'mrcc = ', mrcc - !print *, 'E = ', E_CI_before - !print *, 'E+mrcc = ', E_CI_before+mrcc - !print *, '-----' - !call ezfio_set_full_ci_zmq_energy_mrcc(E_CI_before+mrcc(1)) -end - - diff --git a/plugins/mrcepa0/mrcc_stoch_routines.irp.f b/plugins/mrcepa0/mrcc_stoch_routines.irp.f index a6c893b4..d97308e1 100644 --- a/plugins/mrcepa0/mrcc_stoch_routines.irp.f +++ b/plugins/mrcepa0/mrcc_stoch_routines.irp.f @@ -4,6 +4,14 @@ BEGIN_PROVIDER [ integer, fragment_first ] END_PROVIDER +BEGIN_PROVIDER [ integer, mrcc_stoch_istate ] + implicit none + BEGIN_DOC + ! State considered + END_DOC + mrcc_stoch_istate = 1 +END_PROVIDER + subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error) !use dress_types use f77_zmq @@ -14,7 +22,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error) integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull integer, external :: omp_get_thread_num - double precision, intent(in) :: relative_error, E + double precision, intent(in) :: relative_error, E(N_states) double precision, intent(out) :: mrcc(N_states) double precision, intent(out) :: delta(N_states, N_det_non_ref) double precision, intent(out) :: delta_s2(N_states, N_det_non_ref) @@ -67,6 +75,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error) ! end do integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer, external :: add_task_to_taskserver, zmq_set_running integer :: ipos ipos=1 do i=1,N_mrcc_jobs @@ -151,7 +160,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket - !integer(ZMQ_PTR) :: zmq_socket_pull integer :: more integer :: i, j, k, i_state, N, ntask @@ -192,7 +200,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m actually_computed = .false. zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - !zmq_socket_pull = new_zmq_pull_socket() allocate(task_id(N_det_generators), ind(1)) more = 1 if (time0 < 0.d0) then @@ -333,7 +340,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m end if mrcc(1) = E call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - !call end_zmq_pull_socket(zmq_socket_pull) end subroutine diff --git a/plugins/mrcepa0/run_mrcc_slave.irp.f b/plugins/mrcepa0/run_mrcc_slave.irp.f index 31c2507b..3b3cfe44 100644 --- a/plugins/mrcepa0/run_mrcc_slave.irp.f +++ b/plugins/mrcepa0/run_mrcc_slave.irp.f @@ -130,7 +130,7 @@ subroutine run_mrcc_slave(thread,iproc,energy) if(done) exit ctask = ctask + 1 end do - call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) + call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) ! call delete_selection_buffer(buf) diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index ee44a1e1..8d154fc2 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -329,7 +329,8 @@ def create_ezfio_provider(dict_ezfio_cfg): ez_p.set_doc(dict_info['doc']) ez_p.set_ezfio_dir(dict_info['ezfio_dir']) ez_p.set_ezfio_name(dict_info['ezfio_name']) - ez_p.set_output("output_%s" % dict_info['module'].lower) + ez_p.set_output("6") +# ez_p.set_output("output_%s" % dict_info['module'].lower) # (nuclei.nucl_num,pseudo.klocmax) => (nucl_num,klocmax) ez_p.set_size(re.sub(r'\w+\.', "", dict_info['size'])) diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index a7e95e06..3b5d96c2 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -8,7 +8,6 @@ copy_buffer declarations decls_main deinit_thread -skip init_main filter_integrals filter2p @@ -56,7 +55,6 @@ parameters params_main printout_always printout_now -skip subroutine """.split() @@ -82,25 +80,24 @@ class H_apply(object): self.energy = "CI_electronic_energy" self.perturbation = None self.do_double_exc = do_double_exc - #s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) & - s["omp_parallel"] = """ PROVIDE elec_num_tab - !$OMP PARALLEL DEFAULT(SHARED) & - !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, & - !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, & - !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, & - !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, & - !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,& - !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, & - !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) & - !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, & - !$OMP hole_1, particl_1, hole_2, particl_2, & - !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)""" - s["omp_end_parallel"] = "!$OMP END PARALLEL" - s["omp_master"] = "!$OMP MASTER" - s["omp_end_master"] = "!$OMP END MASTER" - s["omp_barrier"] = "!$OMP BARRIER" - s["omp_do"] = "!$OMP DO SCHEDULE (static,1)" - s["omp_enddo"] = "!$OMP ENDDO NOWAIT" +# s["omp_parallel"] = """ PROVIDE elec_num_tab +# !$OMP PARALLEL DEFAULT(SHARED) & +# !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, & +# !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, & +# !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, & +# !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, & +# !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,& +# !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, & +# !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) & +# !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, & +# !$OMP hole_1, particl_1, hole_2, particl_2, & +# !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)""" +# s["omp_end_parallel"] = "!$OMP END PARALLEL" +# s["omp_master"] = "!$OMP MASTER" +# s["omp_end_master"] = "!$OMP END MASTER" +# s["omp_barrier"] = "!$OMP BARRIER" +# s["omp_do"] = "!$OMP DO SCHEDULE (static,1)" +# s["omp_enddo"] = "!$OMP ENDDO" d = { True : '.True.', False : '.False.'} s["do_mono_excitations"] = d[do_mono_exc] @@ -145,7 +142,7 @@ class H_apply(object): endif SOFT_TOUCH psi_det psi_coef N_det """ - s["printout_now"] = """write(output_determinants,*) & + s["printout_now"] = """write(6,*) & 100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'""" self.data = s @@ -289,11 +286,6 @@ class H_apply(object): """ - def unset_skip(self): - self["skip"] = """ - """ - - def set_filter_2h_2p(self): self["filter2h2p_double"] = """ if (is_a_two_holes_two_particles(key)) cycle @@ -378,9 +370,9 @@ class H_apply(object): delta_pt2(k) = 0.d0 pt2_old(k) = 0.d0 enddo - write(output_determinants,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') & + write(6,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') & 'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs' - write(output_determinants,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') & + write(6,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') & '============', '========', '=========', '=========', '=========', & '=========' """ @@ -393,16 +385,16 @@ class H_apply(object): """ self.data["printout_now"] = """ do k=1,N_st - write(output_determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') & + write(6,'(I10, 4(2X, F9.6), 2X, F8.1)') & i_generator, norm_psi(k), delta_pt2(k), pt2(k), & pt2(k)/(norm_psi(k)*norm_psi(k)), & wall_1-wall_0 pt2_old(k) = pt2(k) enddo """ - self.data["omp_parallel"] += """& - !$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) & - !$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)""" +# self.data["omp_parallel"] += """& +# !$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) & +# !$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)""" def set_selection_pt2(self,pert): if self.selection_pt2 is not None: @@ -424,7 +416,7 @@ class H_apply(object): SOFT_TOUCH psi_det psi_coef N_det selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0 selection_criterion = selection_criterion_min - call write_double(output_determinants,selection_criterion,'Selection criterion') + call write_double(6,selection_criterion,'Selection criterion') """ self.data["keys_work"] = """ e_2_pert_buffer = 0.d0 @@ -434,22 +426,8 @@ class H_apply(object): call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer, & coef_pert_buffer,N_st,N_int,iproc,select_max_out) """ - self.data["omp_parallel"] += """& - !$OMP REDUCTION (max:select_max_out)""" - self.data["skip"] = """ - if (i_generator < size_select_max) then - if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then - ! OMP CRITICAL - do k=1,N_st - norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k) - pt2_old(k) = 0.d0 - enddo - ! OMP END CRITICAL - cycle - endif - select_max(i_generator) = 0.d0 - endif - """ +# self.data["omp_parallel"] += """& +# !$OMP REDUCTION (max:select_max_out)""" def unset_openmp(self): @@ -498,15 +476,4 @@ class H_apply_zmq(H_apply): def set_selection_pt2(self,pert): H_apply.set_selection_pt2(self,pert) - self.data["skip"] = """ - if (i_generator < size_select_max) then - if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then - do k=1,N_st - pt2(k) = select_max(i_generator) - enddo - cycle - endif - select_max(i_generator) = 0.d0 - endif - """ diff --git a/scripts/pseudo/elts_num_ele.py b/scripts/pseudo/elts_num_ele.py index 8f31f4f7..f0aa3179 100644 --- a/scripts/pseudo/elts_num_ele.py +++ b/scripts/pseudo/elts_num_ele.py @@ -1,119 +1,15 @@ -name_to_elec = {"X": 0, - "H": 1, - "He": 2, - "Li": 3, - "Be": 4, - "B": 5, - "C": 6, - "N": 7, - "O": 8, - "F": 9, - "Ne": 10, - "Na": 11, - "Mg": 12, - "Al": 13, - "Si": 14, - "P": 15, - "S": 16, - "Cl": 17, - "Ar": 18, - "K": 19, - "Ca": 20, - "Sc": 21, - "Ti": 22, - "V": 23, - "Cr": 24, - "Mn": 25, - "Fe": 26, - "Co": 27, - "Ni": 28, - "Cu": 29, - "Zn": 30, - "Ga": 31, - "Ge": 32, - "As": 33, - "Se": 34, - "Br": 35, - "Kr": 36, - "Rb": 37, - "Sr": 38, - "Y": 39, - "Zr": 40, - "Nb": 41, - "Mo": 42, - "Tc": 43, - "Ru": 44, - "Rh": 45, - "Pd": 46, - "Ag": 47, - "Cd": 48, - "In": 49, - "Sn": 50, - "Sb": 51, - "Te": 52, - "I": 53, - "Xe": 54, - "Cs": 55, - "Ba": 56, - "La": 57, - "Ce": 58, - "Pr": 59, - "Nd": 60, - "Pm": 61, - "Sm": 62, - "Eu": 63, - "Gd": 64, - "Tb": 65, - "Dy": 66, - "Ho": 67, - "Er": 68, - "Tm": 69, - "Yb": 70, - "Lu": 71, - "Hf": 72, - "Ta": 73, - "W": 74, - "Re": 75, - "Os": 76, - "Ir": 77, - "Pt": 78, - "Au": 79, - "Hg": 80, - "Tl": 81, - "Pb": 82, - "Bi": 83, - "Po": 84, - "At": 85, - "Rn": 86, - "Fr": 87, - "Ra": 88, - "Ac": 89, - "Th": 90, - "Pa": 91, - "U": 92, - "Np": 93, - "Pu": 94, - "Am": 95, - "Cm": 96, - "Bk": 97, - "Cf": 98, - "Es": 99, - "Fm": 100, - "Md": 101, - "No": 102, - "Lr": 103, - "Rf": 104, - "Db": 105, - "Sg": 106, - "Bh": 107, - "Hs": 108, - "Mt": 109, - "Ds": 110, - "Rg": 111, - "Cn": 112, - "Uut": 113, - "Fl": 114, - "Uup": 115, - "Lv": 116, - "Uus": 117, - "Uuo": 118} +#!/usr/bin/env python + +import os + +QP_ROOT=os.environ["QP_ROOT"] + +name_to_elec = {} +with open(QP_ROOT+"/data/list_element.txt","r") as f: + data = f.readlines() + for line in data: + b = line.split() + name_to_elec[b[1]] = int(b[0]) + +if __name__ == '__main__': + print name_to_elec diff --git a/scripts/utility/get_groups.py b/scripts/utility/get_groups.py new file mode 100755 index 00000000..e8a24d84 --- /dev/null +++ b/scripts/utility/get_groups.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +import urllib +import sys +from bs4 import BeautifulSoup + +address="http://gernot-katzers-spice-pages.com/character_tables/%s.html?fmt=simple" + +def clean_up(text): + soup = BeautifulSoup(text, "lxml") + pre = soup.pre + group = pre.b.get_text() + sop = {} + irred = {} + irred_count = 0 + sop_count = 0 + for span in pre.find_all('span'): + cls = span.get('class') + if cls == ['sop']: + a = span.decode_contents() + if a not in sop: + sop[a] = sop_count + sop_count += 1 + elif cls == ['irred']: + a = span.decode_contents() + if a not in irred: + irred[a] = irred_count + irred_count += 1 + table = [ [] for j in sop ] + data = pre.get_text().splitlines() + def f(x): + y = x.split() + if len(y) == 0: + return False + else: + return y[0] in irred + data = filter(f,data)[:len(irred)] + for line in data: + s = line.replace('*','').split() + l = irred[s[0]] + data[l] = map(float,s[1:len(irred)+1]) + + d = {} + e = {} + for k in irred: + d[irred[k]] = k + for k in sop: + e[sop[k]] = k + n = len(irred) + print "Group\t", group, "\nn\t", n + print "\n \tIrred \tOperation" + for i in range(n): + print "%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10)) + + print "\nTable\n ", + for j in range(n): + print "%8s "%(str(j+1).center(8)), + for i in range(n): + print "\n%4d "%(i+1), + for j in range(n): + print "%8.5f "%(data[i][j]), + print "\n" + +def main(): + for group in sys.argv[1:]: + f = urllib.urlopen(address%(group)) + html = f.read().split('\n',1)[1] + text = clean_up(html) + +if __name__ == "__main__": + main() diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 5f3fc7f5..4eac3e0a 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -100,7 +100,7 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ] ! Number of bitmasks for generators END_DOC logical :: exists - PROVIDE ezfio_filename + PROVIDE ezfio_filename N_int if (mpi_master) then call ezfio_has_bitmasks_N_mask_gen(exists) diff --git a/src/Davidson/EZFIO.cfg b/src/Davidson/EZFIO.cfg index 9041325c..49a0f778 100644 --- a/src/Davidson/EZFIO.cfg +++ b/src/Davidson/EZFIO.cfg @@ -31,6 +31,6 @@ interface: ezfio,provider,ocaml [distributed_davidson] type: logical doc: If true, use the distributed algorithm -default: True +default: False interface: ezfio,provider,ocaml diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index cae13fbc..ce6d670a 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -45,7 +45,7 @@ subroutine davidson_run_slave(thread,iproc) call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id) integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then continue endif diff --git a/src/Davidson/diagonalize_CI.irp.f b/src/Davidson/diagonalize_CI.irp.f index f01cfb28..c65d9763 100644 --- a/src/Davidson/diagonalize_CI.irp.f +++ b/src/Davidson/diagonalize_CI.irp.f @@ -7,14 +7,14 @@ BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ] integer :: j character*(8) :: st - call write_time(output_determinants) + call write_time(6) do j=1,min(N_det,N_states_diag) CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion enddo do j=1,min(N_det,N_states) write(st,'(I4)') j - call write_double(output_determinants,CI_energy(j),'Energy of state '//trim(st)) - call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st)) + call write_double(6,CI_energy(j),'Energy of state '//trim(st)) + call write_double(6,CI_eigenvectors_s2(j),'S^2 of state '//trim(st)) enddo END_PROVIDER @@ -58,14 +58,14 @@ END_PROVIDER ! call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, & ! size(CI_eigenvectors,1), & -! N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants) +! N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,6) ! ! call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,& ! min(N_det,N_states_diag),size(CI_eigenvectors,1)) call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, & size(CI_eigenvectors,1),CI_electronic_energy, & - N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants) + N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,6) else if (diag_algorithm == "Lapack") then diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index f4c5d866..c86f831d 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -115,7 +115,13 @@ default: False [n_det_max_stored] type: Det_number_max -doc: Maximum number of determinants for which the full H matrix is stored. Be careful, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb. +doc: Maximum number of determinants for which the full h matrix is stored. be careful, the memory requested scales as 10*n_det_max_stored**2. for instance, 90000 determinants represent a matrix of size 60 Gb. interface: ezfio,provider,ocaml default: 90000 +[state_average_weight] +type: double precision +doc: Weight of the states in state-average calculations. +interface: ezfio +size: (determinants.n_states) + diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f index ef396f9c..e5197a21 100644 --- a/src/Determinants/H_apply.irp.f +++ b/src/Determinants/H_apply.irp.f @@ -265,7 +265,7 @@ subroutine remove_duplicates_in_psi_det(found_duplicates) endif enddo N_det = k - call write_bool(output_determinants,found_duplicates,'Found duplicate determinants') + call write_bool(6,found_duplicates,'Found duplicate determinants') SOFT_TOUCH N_det psi_det psi_coef endif deallocate (duplicate,bit_tmp) diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f index 5f59fe84..81d0d465 100644 --- a/src/Determinants/H_apply.template.f +++ b/src/Determinants/H_apply.template.f @@ -14,14 +14,6 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl $declarations -! print *, "bbbbbbbbbbbbbbb" -! call debug_det(key_in, N_int) -! call debug_det(hole_1, N_int) -! call debug_det(hole_2, N_int) -! call debug_det(particl_1, N_int) -! call debug_det(particl_2, N_int) -! print *, "eeeeeeeeeeeeeeee" - highest = 0 do k=1,N_int*bit_kind_size status(k,1) = 0 @@ -43,32 +35,6 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl end do end do -! ! GEL D'ELECTRONS -! ! nt = 0 -! do i=1,i_generator-1 -! if(key_in(1,1) == key_prev(1,1,i)) then -! tmp = xor(key_in(1,2), key_prev(1,2,i)) -! if(popcnt(tmp) == 2) then -! ns = 1+trailz(iand(tmp, key_in(1,2))) -! ! if(status(ns, 2) /= 0) then -! ! nt += 1 -! ! end if -! status(ns, 2) = 0 -! end if -! else if(key_in(1,2) == key_prev(1,2,i)) then -! tmp = xor(key_in(1,1), key_prev(1,1,i)) -! if(popcnt(tmp) == 2) then -! ns = 1+trailz(iand(tmp, key_in(1,1))) -! ! if(status(ns, 1) /= 0) then -! ! nt += 1 -! ! end if -! status(ns, 1) = 0 -! end if -! end if -! end do -! ! print *, "nt", nt, i_generator - - do sp=1,2 do p1=1,highest if(status(p1, sp) == 0) then diff --git a/src/Determinants/H_apply_nozmq.template.f b/src/Determinants/H_apply_nozmq.template.f index 0c319fe3..a8ea9b76 100644 --- a/src/Determinants/H_apply_nozmq.template.f +++ b/src/Determinants/H_apply_nozmq.template.f @@ -9,7 +9,7 @@ subroutine $subroutine($params_main) $decls_main - integer :: i_generator, nmax + integer :: i_generator double precision :: wall_0, wall_1 integer(bit_kind), allocatable :: mask(:,:,:) integer :: ispin, k @@ -20,15 +20,11 @@ subroutine $subroutine($params_main) PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators - nmax = mod( N_det_generators,nproc ) - call wall_time(wall_0) iproc = 0 allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) ) - do i_generator=1,nmax - - $skip + do i_generator=1,N_det_generators ! Compute diagonal of the Fock matrix call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) @@ -78,67 +74,6 @@ subroutine $subroutine($params_main) deallocate( mask, fock_diag_tmp ) - !$OMP PARALLEL DEFAULT(SHARED) & - !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc,fock_diag_tmp) - call wall_time(wall_0) - !$ iproc = omp_get_thread_num() - allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) ) - !$OMP DO SCHEDULE(dynamic,1) - do i_generator=nmax+1,N_det_generators - $skip - - ! Compute diagonal of the Fock matrix - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - ! Create bit masks for holes and particles - do ispin=1,2 - do k=1,N_int - mask(k,ispin,s_hole) = & - iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,s_part) = & - iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & - not(psi_det_generators(k,ispin,i_generator)) ) - mask(k,ispin,d_hole1) = & - iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,d_part1) = & - iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & - not(psi_det_generators(k,ispin,i_generator)) ) - mask(k,ispin,d_hole2) = & - iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,d_part2) = & - iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & - not (psi_det_generators(k,ispin,i_generator)) ) - enddo - enddo - - if($do_double_excitations)then - call $subroutine_diexc(psi_det_generators(1,1,i_generator), & - psi_det_generators(1,1,1), & - mask(1,1,d_hole1), mask(1,1,d_part1), & - mask(1,1,d_hole2), mask(1,1,d_part2), & - fock_diag_tmp, i_generator, iproc $params_post) - endif - if($do_mono_excitations)then - call $subroutine_monoexc(psi_det_generators(1,1,i_generator), & - mask(1,1,s_hole ), mask(1,1,s_part ), & - fock_diag_tmp, i_generator, iproc $params_post) - endif - !$OMP CRITICAL - call wall_time(wall_1) - $printout_always - if (wall_1 - wall_0 > 2.d0) then - $printout_now - wall_0 = wall_1 - endif - !$OMP END CRITICAL - enddo - !$OMP END DO - deallocate( mask, fock_diag_tmp ) - !$OMP END PARALLEL - $copy_buffer $generate_psi_guess diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f index bcc30726..57499e2a 100644 --- a/src/Determinants/H_apply_zmq.template.f +++ b/src/Determinants/H_apply_zmq.template.f @@ -22,8 +22,8 @@ subroutine $subroutine($params_main) $initialization PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators - integer(ZMQ_PTR), external :: new_zmq_pair_socket, zmq_socket_pull - integer(ZMQ_PTR) :: zmq_socket_pair + integer(ZMQ_PTR), external :: new_zmq_pair_socket + integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull integer(ZMQ_PTR) :: zmq_to_qp_run_socket double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:) @@ -41,10 +41,10 @@ subroutine $subroutine($params_main) if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then stop 'Unable to put psi on ZMQ server' endif - if (zmq_put_N_det_generators(zmq_to_qp_run_socket, worker_id) == -1) then + if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then stop 'Unable to put N_det_generators on ZMQ server' endif - if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, worker_id) == -1) then + if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then stop 'Unable to put N_det_selectors on ZMQ server' endif if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then @@ -67,7 +67,7 @@ subroutine $subroutine($params_main) PROVIDE nproc N_states !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(i) & - !$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator) & + !$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) & !$OMP num_threads(nproc+1) i = omp_get_thread_num() if (i == 0) then @@ -213,7 +213,7 @@ subroutine $subroutine_slave(thread, iproc) integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then continue endif call end_zmq_push_socket(zmq_socket_push,thread) diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index b948182d..be28183b 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -99,7 +99,7 @@ END_PROVIDER ! Alpha and beta one-body density matrix for each state END_DOC - integer :: j,k,l,m + integer :: j,k,l,m,k_a,k_b integer :: occ(N_int*bit_kind_size,2) double precision :: ck, cl, ckl double precision :: phase @@ -114,38 +114,42 @@ END_PROVIDER one_body_dm_mo_alpha = 0.d0 one_body_dm_mo_beta = 0.d0 !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & + !$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,& !$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,& !$OMP mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns, & !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, & !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique, & - !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values) + !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values, & + !$OMP N_det_alpha_unique,N_det_beta_unique,irp_here) allocate(tmp_a(mo_tot_num,mo_tot_num,N_states), tmp_b(mo_tot_num,mo_tot_num,N_states) ) tmp_a = 0.d0 - tmp_b = 0.d0 - !$OMP DO SCHEDULE(guided) - do k=1,N_det - krow = psi_bilinear_matrix_rows(k) - kcol = psi_bilinear_matrix_columns(k) - tmp_det(:,1) = psi_det_alpha_unique(:,krow) - tmp_det(:,2) = psi_det_beta_unique (:,kcol) + !$OMP DO SCHEDULE(dynamic,64) + do k_a=1,N_det + krow = psi_bilinear_matrix_rows(k_a) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_columns(k_a) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow) + tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol) + + ! Diagonal part + ! ------------- + call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) do m=1,N_states - ck = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(k,m) + ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,m) do l=1,elec_alpha_num j = occ(l,1) tmp_a(j,j,m) += ck enddo - do l=1,elec_beta_num - j = occ(l,2) - tmp_b(j,j,m) += ck - enddo enddo - if (k == N_det) cycle - l = k+1 + if (k_a == N_det) cycle + l = k_a+1 lrow = psi_bilinear_matrix_rows(l) lcol = psi_bilinear_matrix_columns(l) ! Fix beta determinant, loop over alphas @@ -157,7 +161,7 @@ END_PROVIDER call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int) call decode_exc_spin(exc,h1,p1,h2,p2) do m=1,N_states - ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(l,m) * phase + ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,m) * phase tmp_a(h1,p1,m) += ckl tmp_a(p1,h1,m) += ckl enddo @@ -168,20 +172,52 @@ END_PROVIDER lcol = psi_bilinear_matrix_columns(l) enddo - l = psi_bilinear_matrix_order_reverse(k) - if (l == N_det) cycle - l = l+1 - ! Fix alpha determinant, loop over betas + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:) + !$OMP END CRITICAL + deallocate(tmp_a) + + tmp_b = 0.d0 + !$OMP DO SCHEDULE(dynamic,64) + do k_b=1,N_det + krow = psi_bilinear_matrix_transp_rows(k_b) + ASSERT (krow <= N_det_alpha_unique) + + kcol = psi_bilinear_matrix_transp_columns(k_b) + ASSERT (kcol <= N_det_beta_unique) + + tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow) + tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol) + + ! Diagonal part + ! ------------- + + call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) + do m=1,N_states + ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,m) + do l=1,elec_beta_num + j = occ(l,2) + tmp_b(j,j,m) += ck + enddo + enddo + + if (k_b == N_det) cycle + l = k_b+1 lrow = psi_bilinear_matrix_transp_rows(l) lcol = psi_bilinear_matrix_transp_columns(l) + ! Fix beta determinant, loop over alphas do while ( lrow == krow ) - tmp_det2(:) = psi_det_beta_unique (:, lcol) + tmp_det2(:) = psi_det_beta_unique(:, lcol) call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int) if (degree == 1) then + exc = 0 call get_mono_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int) call decode_exc_spin(exc,h1,p1,h2,p2) do m=1,N_states - ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_transp_values(l,m) * phase + ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,m) * phase tmp_b(h1,p1,m) += ckl tmp_b(p1,h1,m) += ckl enddo @@ -195,12 +231,10 @@ END_PROVIDER enddo !$OMP END DO NOWAIT !$OMP CRITICAL - one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:) - !$OMP END CRITICAL - !$OMP CRITICAL one_body_dm_mo_beta(:,:,:) = one_body_dm_mo_beta(:,:,:) + tmp_b(:,:,:) !$OMP END CRITICAL - deallocate(tmp_a,tmp_b) + + deallocate(tmp_b) !$OMP END PARALLEL END_PROVIDER @@ -332,7 +366,15 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ] BEGIN_DOC ! Weights in the state-average calculation of the density matrix END_DOC - state_average_weight = 1.d0/dble(N_states) + logical :: exists + + state_average_weight = 1.d0 + call ezfio_has_determinants_state_average_weight(exists) + if (exists) then + call ezfio_get_determinants_state_average_weight(state_average_weight) + endif + state_average_weight = state_average_weight+1.d-31 + state_average_weight = state_average_weight/(sum(state_average_weight)) END_PROVIDER diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index 99b0beef..2ef5dfac 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -43,7 +43,7 @@ BEGIN_PROVIDER [ integer, N_det ] else N_det = 1 endif - call write_int(output_determinants,N_det,'Number of determinants') + call write_int(6,N_det,'Number of determinants') endif IRP_IF MPI include 'mpif.h' @@ -77,7 +77,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ] BEGIN_DOC ! Size of the psi_det/psi_coef arrays END_DOC - PROVIDE ezfio_filename output_determinants + PROVIDE ezfio_filename logical :: exists if (mpi_master) then call ezfio_has_determinants_n_det(exists) @@ -87,7 +87,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ] psi_det_size = 1 endif psi_det_size = max(psi_det_size,100000) - call write_int(output_determinants,psi_det_size,'Dimension of the psi arrays') + call write_int(6,psi_det_size,'Dimension of the psi arrays') endif IRP_IF MPI include 'mpif.h' @@ -178,13 +178,13 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] integer :: i,k, N_int2 logical :: exists character*(64) :: label - + PROVIDE read_wf N_det mo_label ezfio_filename psi_coef = 0.d0 do i=1,min(N_states,psi_det_size) psi_coef(i,i) = 1.d0 enddo - + if (mpi_master) then if (read_wf) then call ezfio_has_determinants_psi_coef(exists) @@ -195,17 +195,27 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] exists = (label == mo_label) endif endif + if (exists) then - call ezfio_get_determinants_psi_coef(psi_coef) + + double precision, allocatable :: psi_coef_read(:,:) + allocate (psi_coef_read(N_det,N_states)) + print *, 'Read psi_coef', N_det, N_states + call ezfio_get_determinants_psi_coef(psi_coef_read) + do k=1,N_states + do i=1,N_det + psi_coef(i,k) = psi_coef_read(i,k) + enddo + enddo + deallocate(psi_coef_read) + endif - endif - print *, 'Read psi_coef' endif IRP_IF MPI include 'mpif.h' integer :: ierr - call MPI_BCAST( psi_coef, N_states*psi_det_size, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + call MPI_BCAST( psi_coef, size(psi_coef), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read psi_coef with MPI' endif @@ -517,6 +527,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) call ezfio_set_determinants_mo_label(mo_label) allocate (psi_det_save(N_int,2,ndet)) + !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i,j,k) SHARED(psi_det_save,psidet,ndet,N_int) do i=1,ndet do j=1,2 do k=1,N_int @@ -524,6 +535,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) enddo enddo enddo + !$OMP END PARALLEL DO call ezfio_set_determinants_psi_det(psi_det_save) deallocate (psi_det_save) @@ -550,7 +562,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) call ezfio_set_determinants_psi_coef(psi_coef_save) deallocate (psi_coef_save) - call write_int(output_determinants,ndet,'Saved determinants') + call write_int(6,ndet,'Saved determinants') endif end @@ -622,7 +634,7 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde enddo call ezfio_set_determinants_psi_coef(psi_coef_save) - call write_int(output_determinants,ndet,'Saved determinants') + call write_int(6,ndet,'Saved determinants') deallocate (psi_coef_save) end diff --git a/src/Determinants/psi_cas.irp.f b/src/Determinants/psi_cas.irp.f index 968ced57..591843f7 100644 --- a/src/Determinants/psi_cas.irp.f +++ b/src/Determinants/psi_cas.irp.f @@ -41,7 +41,7 @@ use bitmasks enddo endif enddo - call write_int(output_determinants,N_det_cas, 'Number of determinants in the CAS') + call write_int(6,N_det_cas, 'Number of determinants in the CAS') END_PROVIDER diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index f3dd1441..75baf269 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -20,7 +20,7 @@ subroutine get_excitation_degree(key1,key2,degree,Nint) case (1) xorvec(1) = xor( key1(1), key2(1)) xorvec(2) = xor( key1(2), key2(2)) - degree = sum(popcnt(xorvec(1:2))) + degree = popcnt(xorvec(1))+popcnt(xorvec(2)) case (2) xorvec(1) = xor( key1(1), key2(1)) @@ -1396,7 +1396,7 @@ subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,s popcnt(xor( key1(1,2,i), key2(1,2))) key_tmp(1,1) = xor(key1(1,1,i),key2(1,1)) key_tmp(1,2) = xor(key1(1,2,i),key2(1,2)) - if(popcnt(key_tmp(1,1)) .gt.3 .or. popcnt(key_tmp(1,2)) .gt.3 )cycle !! no double excitations of same spin + if(popcnt(key_tmp(1,1)) .ge.3 .or. popcnt(key_tmp(1,2)) .ge.3 )cycle !! no double excitations of same spin if (d > 4)cycle if (d ==4)then if(popcnt(xor(key_tmp(1,1),key_tmp(1,2))) == 0)then @@ -1457,10 +1457,10 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint, key_tmp(1,2) = xor(key1(1,2,i),key2(1,2)) degree_alpha = popcnt(key_tmp(1,1)) degree_beta = popcnt(key_tmp(1,2)) - if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin - degree(l) = ishft(d,-1) - idx(l) = i - l = l+1 + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 enddo else if (Nint==2) then @@ -1477,9 +1477,9 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint, key_tmp(2,2) = xor(key1(2,2,i),key2(2,2)) degree_alpha = popcnt(key_tmp(1,1)) + popcnt(key_tmp(2,1)) degree_beta = popcnt(key_tmp(1,2)) + popcnt(key_tmp(2,2)) - if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin - degree(l) = ishft(d,-1) - idx(l) = i + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = ishft(d,-1) + idx(l) = i l = l+1 enddo @@ -1502,10 +1502,10 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint, key_tmp(3,2) = xor(key1(3,2,i),key2(3,2)) degree_alpha = popcnt(key_tmp(1,1)) + popcnt(key_tmp(2,1)) + popcnt(key_tmp(3,1)) degree_beta = popcnt(key_tmp(1,2)) + popcnt(key_tmp(2,2)) + popcnt(key_tmp(3,2)) - if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin - degree(l) = ishft(d,-1) - idx(l) = i - l = l+1 + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 enddo else @@ -1524,10 +1524,10 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint, degree_alpha += popcnt(key_tmp(m,1)) degree_beta += popcnt(key_tmp(m,2)) enddo - if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin - degree(l) = ishft(d,-1) - idx(l) = i - l = l+1 + if(degree_alpha .ge.3 .or. degree_beta .ge.3 )cycle !! no double excitations of same spin + degree(l) = ishft(d,-1) + idx(l) = i + l = l+1 enddo endif diff --git a/src/Determinants/zmq.irp.f b/src/Determinants/zmq.irp.f index b0ef55d6..5e42cff5 100644 --- a/src/Determinants/zmq.irp.f +++ b/src/Determinants/zmq.irp.f @@ -87,6 +87,7 @@ integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id) integer :: rc character*(256) :: msg + PROVIDE zmq_state zmq_get_$X = 0 if (mpi_master) then write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, '$X' @@ -272,6 +273,7 @@ integer function zmq_get_psi_det(zmq_to_qp_run_socket, worker_id) integer*8 :: rc8 character*(256) :: msg + PROVIDE zmq_state zmq_get_psi_det = 0 if (mpi_master) then write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, 'psi_det' @@ -319,6 +321,7 @@ integer function zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id) integer*8 :: rc8 character*(256) :: msg + PROVIDE zmq_state psi_det_size zmq_get_psi_coef = 0 if (mpi_master) then write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, 'psi_coef' diff --git a/src/Ezfio_files/output.irp.f b/src/Ezfio_files/output.irp.f index 25f862bd..c8e50d48 100644 --- a/src/Ezfio_files/output.irp.f +++ b/src/Ezfio_files/output.irp.f @@ -8,36 +8,6 @@ call wall_time(output_wall_time_0) END_PROVIDER -BEGIN_SHELL [ /bin/bash ] - - for NAME in $(\ls -d ${QP_ROOT}/src/*/) - do - NAME=$(basename ${NAME}) - cat << EOF - BEGIN_PROVIDER [ integer, output_$NAME ] - implicit none - BEGIN_DOC - ! Output file for $NAME - END_DOC - PROVIDE output_wall_time_0 output_cpu_time_0 ezfio_filename -! integer :: getUnitAndOpen -! call ezfio_set_output_empty(.False.) -IRP_IF COARRAY - if (this_image() == 1) then - output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a') - else - output_$NAME = getUnitAndOpen('/dev/null','w') - endif -IRP_ELSE - output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a') -IRP_ENDIF - write(output_$NAME,'(A)') & - '--------------------------------------------------------------------------------' - END_PROVIDER -EOF - done - -END_SHELL subroutine write_time(iunit) implicit none diff --git a/src/FourIdx/four_index_block.irp.f b/src/FourIdx/four_index_block.irp.f index 8666bdee..95710381 100644 --- a/src/FourIdx/four_index_block.irp.f +++ b/src/FourIdx/four_index_block.irp.f @@ -261,10 +261,6 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, & enddo - - - - !$OMP CRITICAL call map_update(map_c, key, value, idx,1.d-15) !$OMP END CRITICAL diff --git a/src/FourIdx/four_index_slave.irp.f.todo b/src/FourIdx/four_index_slave.irp.f similarity index 75% rename from src/FourIdx/four_index_slave.irp.f.todo rename to src/FourIdx/four_index_slave.irp.f index 47124823..ca07062f 100644 --- a/src/FourIdx/four_index_slave.irp.f.todo +++ b/src/FourIdx/four_index_slave.irp.f @@ -1,8 +1,8 @@ -subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & +subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, & i_start, j_start, k_start, l_start, & i_end , j_end , k_end , l_end , & a_start, b_start, c_start, d_start, & - a_end , b_end , c_end , d_end, task_id, thread ) + a_end , b_end , c_end , d_end, task_id, worker_id, thread ) implicit none use f77_zmq use map_module @@ -13,14 +13,13 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & ! Loops run over *_start->*_end END_DOC type(map_type), intent(in) :: map_a - type(map_type), intent(inout) :: map_c integer, intent(in) :: LDB double precision, intent(in) :: matrix_B(LDB,*) integer, intent(in) :: i_start, j_start, k_start, l_start integer, intent(in) :: i_end , j_end , k_end , l_end integer, intent(in) :: a_start, b_start, c_start, d_start integer, intent(in) :: a_end , b_end , c_end , d_end - integer, intent(in) :: task_id, thread + integer, intent(in) :: task_id, thread, worker_id double precision, allocatable :: T(:,:), U(:,:,:), V(:,:) double precision, allocatable :: T2d(:,:), V2d(:,:) @@ -64,9 +63,16 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & double precision, allocatable :: a_array_value(:) integer*8 :: new_size - new_size = max(1024_8, 5_8 * map_a % n_elements ) + new_size = max(2048_8, 5_8 * map_a % n_elements ) - allocate(a_array_ik(new_size), a_array_j(new_size), a_array_value(new_size)) + integer*8 :: tempspace + integer :: npass, l_block + + tempspace = (new_size * 16_8) / (2048_8 * 2048_8) + npass = int(min(1_8+int(l_end-l_start,8),1_8 + tempspace / 2048_8),4) ! 2 GiB of scratch space + l_block = (l_end-l_start+1)/npass + + allocate(a_array_ik(new_size/npass), a_array_j(new_size/npass), a_array_value(new_size/npass)) allocate(l_pointer(l_start:l_end+1), value((i_max*k_max)) ) @@ -95,7 +101,7 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & tmp=value(ik) if (tmp /= 0.d0) then a_array_ik(ii) = ik - a_array_j(ii) = j + a_array_j(ii) = int(j,2) ! Warning: integer*2 a_array_value(ii) = tmp ii=ii+1_8 endif @@ -127,29 +133,23 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & !open(unit=10,file='OUTPUT',form='FORMATTED') ! END INPUT DATA - !$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value, & !$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,& !$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,& !$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, & - !$OMP map_c,matrix_B,l_pointer) & - !$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, & - !$OMP a,b,c,d,tmp,T2d,V2d,ii) - allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) ) - allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) ) + !$OMP matrix_B,l_pointer,thread,task_id,worker_id) & + !$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll,zmq_to_qp_run_socket, & + !$OMP a,b,c,d,p,q,tmp,T2d,V2d,ii,zmq_socket_push) integer(ZMQ_PTR) :: zmq_socket_push + integer(ZMQ_PTR), external :: new_zmq_push_socket zmq_socket_push = new_zmq_push_socket(thread) - allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), & - V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), & - V(i_start:i_end, k_start:k_end), & - T(k_start:k_end, a_start:a_end)) + allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) ) - - !$OMP DO SCHEDULE(dynamic) + !$OMP DO SCHEDULE(dynamic,1) do d=d_start,d_end U = 0.d0 do l=l_start,l_end @@ -157,6 +157,7 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & cycle endif + allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end) ) ii=l_pointer(l) do j=j_start,j_end !DIR$ VECTOR NONTEMPORAL @@ -168,13 +169,16 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & enddo enddo + allocate (V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end)) call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),& (d-b_start+1), & (j_end-j_start+1), 1.d0, & T2d(1,j_start), size(T2d,1), & matrix_B(j_start,b_start), size(matrix_B,1),0.d0, & V2d(1,b_start), size(V2d,1) ) + deallocate(T2d) + allocate( V(i_start:i_end, k_start:k_end), T(k_start:k_end, a_start:a_end)) do b=b_start,d ik = 0 do k=k_start,k_end @@ -184,42 +188,18 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & enddo enddo -! T = 0.d0 -! do a=a_start,b -! do k=k_start,k_end -! do i=i_start,k -! T(k,a) = T(k,a) + V(i,k)*matrix_B(i,a) -! enddo -! do i=k+1,i_end -! T(k,a) = T(k,a) + V(k,i)*matrix_B(i,a) -! enddo -! enddo -! enddo call DSYMM('L','U', (k_end-k_start+1), (b-a_start+1), & 1.d0, & V(i_start,k_start), size(V,1), & matrix_B(i_start,a_start), size(matrix_B,1),0.d0, & T(k_start,a_start), size(T,1) ) -! do c=c_start,b -! do a=a_start,c -! do k=k_start,k_end -! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d) -! enddo -! enddo -! enddo call DGEMM('T','N', (b-a_start+1), (b-c_start+1), & (k_end-k_start+1), matrix_B(l, d), & T(k_start,a_start), size(T,1), & matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, & U(a_start,c_start,b), size(U,1) ) -! do c=b+1,c_end -! do a=a_start,b -! do k=k_start,k_end -! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d) -! enddo -! enddo -! enddo + if (b < b_end) then call DGEMM('T','N', (b-a_start+1), (c_end-b), & (k_end-k_start+1), matrix_B(l, d), & @@ -228,52 +208,52 @@ subroutine four_index_transform_slave(map_a,map_c,matrix_B,LDB, & U(a_start,b+1,b), size(U,1) ) endif enddo - + deallocate(T,V,V2d) enddo idx = 0_8 + + allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) ) + integer :: p, q do b=b_start,d + q = b+ishft(d*d-d,-1) do c=c_start,c_end + p = a_start+ishft(c*c-c,-1) do a=a_start,min(b,c) if (dabs(U(a,c,b)) < 1.d-15) then cycle endif + if ((a==b).and.(p>q)) cycle + p = p+1 idx = idx+1_8 call bielec_integrals_index(a,b,c,d,key(idx)) +!print *, int(key(idx),4), int(a,2),int(b,2),int(c,2),int(d,2), p, q value(idx) = U(a,c,b) enddo enddo enddo - !$OMP CRITICAL - call four_idx_push_results(zmq_socket_push, key, value, idx, task_id) - !$OMP END CRITICAL - -!WRITE OUTPUT -! OMP CRITICAL -!print *, d -!do b=b_start,d -! do c=c_start,c_end -! do a=a_start,min(b,c) -! if (dabs(U(a,c,b)) < 1.d-15) then -! cycle -! endif -! write(10,*) d,c,b,a,U(a,c,b) -! enddo -! enddo -!enddo -! OMP END CRITICAL -!END WRITE OUTPUT - + call four_idx_push_results(zmq_socket_push, key, value, idx, -task_id) + deallocate(key,value) enddo - !$OMP END DO - call end_zmq_push_socket(zmq_socket_push,thread) - deallocate(key,value,V,T) - !$OMP END PARALLEL - call map_merge(map_c) + deallocate(U) - deallocate(l_pointer) - deallocate(a_array_ik,a_array_j,a_array_value) + !$OMP BARRIER + !$OMP MASTER + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer(ZMQ_PTR), external :: task_done_to_taskserver, new_zmq_to_qp_run_socket + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then + stop 'Unable to send task done' + endif + call four_idx_push_results(zmq_socket_push, 0_8, 0.d0, 0, task_id) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + !$OMP END MASTER + call end_zmq_push_socket(zmq_socket_push) + !$OMP END PARALLEL + + + deallocate(l_pointer,a_array_ik,a_array_j,a_array_value) end diff --git a/src/FourIdx/four_index_zmq.irp.f b/src/FourIdx/four_index_zmq.irp.f new file mode 100644 index 00000000..2a0c56ce --- /dev/null +++ b/src/FourIdx/four_index_zmq.irp.f @@ -0,0 +1,355 @@ +subroutine four_index_transform_zmq(map_a,map_c,matrix_B,LDB, & + i_start, j_start, k_start, l_start, & + i_end , j_end , k_end , l_end , & + a_start, b_start, c_start, d_start, & + a_end , b_end , c_end , d_end ) + implicit none + use f77_zmq + use map_module + BEGIN_DOC +! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM) +! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld} +! Loops run over *_start->*_end + END_DOC + type(map_type), intent(in) :: map_a + type(map_type), intent(inout) :: map_c + integer, intent(in) :: LDB + double precision, intent(in) :: matrix_B(LDB,*) + integer, intent(in) :: i_start, j_start, k_start, l_start + integer, intent(in) :: i_end , j_end , k_end , l_end + integer, intent(in) :: a_start, b_start, c_start, d_start + integer, intent(in) :: a_end , b_end , c_end , d_end + + integer :: i_max, j_max, k_max, l_max + integer :: i_min, j_min, k_min, l_min + integer :: i, j, k, l, ik, ll + integer :: l_start_block, l_end_block, l_block + integer :: a, b, c, d + double precision, external :: get_ao_bielec_integral + integer*8 :: ii + integer(key_kind) :: idx + real(integral_kind) :: tmp + integer(key_kind), allocatable :: key(:) + real(integral_kind), allocatable :: value(:) + integer*8, allocatable :: l_pointer(:) + + ASSERT (k_start == i_start) + ASSERT (l_start == j_start) + ASSERT (a_start == c_start) + ASSERT (b_start == d_start) + + i_min = min(i_start,a_start) + i_max = max(i_end ,a_end ) + j_min = min(j_start,b_start) + j_max = max(j_end ,b_end ) + k_min = min(k_start,c_start) + k_max = max(k_end ,c_end ) + l_min = min(l_start,d_start) + l_max = max(l_end ,d_end ) + + ASSERT (0 < i_max) + ASSERT (0 < j_max) + ASSERT (0 < k_max) + ASSERT (0 < l_max) + ASSERT (LDB >= i_max) + ASSERT (LDB >= j_max) + ASSERT (LDB >= k_max) + ASSERT (LDB >= l_max) + + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_socket_pull + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'four_idx') + + integer*8 :: new_size + new_size = max(2048_8, 5_8 * map_a % n_elements ) + + integer :: npass + integer*8 :: tempspace + + tempspace = (new_size * 16_8) / (2048_8 * 2048_8) + npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 2048_8),4) ! 2 GiB of scratch space + l_block = (l_end-l_start+1)/npass + + ! Create tasks + ! ============ + + character(len=256) :: task + + integer, external :: add_task_to_taskserver + + do l_start_block = l_start, l_end, l_block + l_end_block = min(l_end, l_start_block+l_block-1) + write(task,'(16(I10,X))') & + i_start, j_start, k_start, l_start_block, & + i_end , j_end , k_end , l_end_block , & + a_start, b_start, c_start, d_start, & + a_end , b_end , c_end , d_end + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then + stop 'Unable to add task to server' + endif + enddo + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + + PROVIDE nproc + + integer :: ithread, sqnproc + sqnproc = int(sqrt(float(nproc))+0.5) + call omp_set_nested(.True.) + call omp_set_dynamic(.True.) + !$OMP PARALLEL NUM_THREADS(1+max(1,sqnproc)) PRIVATE(ithread) + ithread = omp_get_thread_num() + if (ithread==0) then + call four_idx_collector(zmq_socket_pull,map_c) + else + call four_index_transform_slave_inproc(ithread) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'four_idx') + + +end + + +subroutine four_index_transform_slave_tcp(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call four_index_transform_slave(0,i) +end + + +subroutine four_index_transform_slave_inproc(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call four_index_transform_slave(1,i) +end + + + +subroutine four_index_transform_slave(thread,worker_id) + use f77_zmq + implicit none + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer,intent(in) :: worker_id, thread + integer :: task_id + character*(512) :: msg + + integer :: i_start, j_start, k_start, l_start_block + integer :: i_end , j_end , k_end , l_end_block + integer :: a_start, b_start, c_start, d_start + integer :: a_end , b_end , c_end , d_end + + integer, external :: get_task_from_taskserver + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + do + if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then + exit + endif + if(task_id == 0) exit + read (msg,*) & + i_start, j_start, k_start, l_start_block, & + i_end , j_end , k_end , l_end_block , & + a_start, b_start, c_start, d_start, & + a_end , b_end , c_end , d_end + + call four_index_transform_slave_work(ao_integrals_map, & + mo_coef, size(mo_coef,1), & + i_start, j_start, k_start, l_start_block, & + i_end , j_end , k_end , l_end_block , & + a_start, b_start, c_start, d_start, & + a_end , b_end , c_end , d_end, & + task_id, worker_id, thread) + + + enddo + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,thread) == -1) then + continue + endif + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + +end + + +BEGIN_PROVIDER [ integer, nthreads_four_idx ] + implicit none + BEGIN_DOC + ! Number of threads for 4-index transformation + END_DOC + nthreads_four_idx = nproc + character*(32) :: env + call getenv('NTHREADS_FOUR_IDX',env) + if (trim(env) /= '') then + read(env,*) nthreads_four_idx + endif + call write_int(6,nthreads_four_idx,'Number of threads for 4-index transformation') +END_PROVIDER + + + +subroutine four_idx_collector(zmq_socket_pull,map_c) + use f77_zmq + use map_module + implicit none + type(map_type), intent(inout) :: map_c + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + + integer :: more + integer, external :: zmq_delete_task + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer :: task_id + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + more = 1 + do while (more == 1) + call four_idx_pull_results(zmq_socket_pull, map_c, task_id) + if (task_id > 0) then + if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then + stop 'Unable to delete task' + endif + endif + enddo + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + +end + + +subroutine four_idx_pull_results(zmq_socket_pull, map_c, task_id) + use f77_zmq + use map_module + implicit none + type(map_type), intent(inout) :: map_c + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + + integer, intent(out) :: task_id + + integer :: rc, sze + integer*8 :: rc8 + + + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + if(rc /= 4) stop 'four_idx_pull_results failed to pull task_id' + + if (task_id > 0) then + IRP_IF ZMQ_PUSH + IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) + if (rc /= 2) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop 'error' + endif + IRP_ENDIF + call map_merge(map_c) + return + endif + + rc = f77_zmq_recv( zmq_socket_pull, sze, 4, 0) + if(rc /= 4) stop 'four_idx_pull_results failed to pull sze' + + integer(key_kind), allocatable :: key(:) + real(integral_kind), allocatable :: value(:) + + allocate(key(sze), value(sze)) + + rc8 = f77_zmq_recv8( zmq_socket_pull, key, int(key_kind*sze,8), 0) + if(rc8 /= key_kind*sze) stop 'four_idx_pull_results failed to pull key' + + rc8 = f77_zmq_recv8( zmq_socket_pull, value, int(integral_kind*sze,8), 0) + if(rc8 /= integral_kind*sze) stop 'four_idx_pull_results failed to pull value' + +! Activate if zmq_socket_pull is a REP + IRP_IF ZMQ_PUSH + IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) + if (rc /= 2) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop 'error' + endif + IRP_ENDIF + + call map_update(map_c, key, value, sze, mo_integrals_threshold) + + deallocate(key, value) +end + + + +subroutine four_idx_push_results(zmq_socket_push, key, value, sze, task_id) + use f77_zmq + use map_module + implicit none + integer, intent(in) :: sze + integer(key_kind), intent(in) :: key(sze) + real(integral_kind), intent(in) :: value(sze) + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + integer, intent(in) :: task_id + + integer :: rc + integer*8 :: rc8 + + + if (task_id > 0) then + rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) + if(rc /= 4) stop 'four_idx_push_results failed to push task_id' + else + rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE) + if(rc /= 4) stop 'four_idx_push_results failed to push task_id' + + rc = f77_zmq_send( zmq_socket_push, sze, 4, ZMQ_SNDMORE) + if(rc /= 4) stop 'four_idx_push_results failed to push sze' + + rc8 = f77_zmq_send8( zmq_socket_push, key, int(key_kind*sze,8), ZMQ_SNDMORE) + if(rc8 /= key_kind*sze) then + print *, sze, key_kind, rc8 + stop 'four_idx_push_results failed to push key' + endif + + rc8 = f77_zmq_send8( zmq_socket_push, value, int(integral_kind*sze,8), 0) + if(rc8 /= integral_kind*sze) then + print *, sze, integral_kind, rc8 + stop 'four_idx_push_results failed to push value' + endif + endif + + +! Activate if zmq_socket_push is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + character*(2) :: reply + rc = f77_zmq_recv( zmq_socket_push, reply, 2, 0) + if (reply(1:2) /= 'ok') then + print *, reply(1:rc) + print *, irp_here, ' : f77_zmq_send (zmq_socket_push,...' + stop 'error' + endif +IRP_ENDIF + +end + + diff --git a/src/FourIdx/four_index_zmq.irp.f.todo b/src/FourIdx/four_index_zmq.irp.f.todo deleted file mode 100644 index b2f639a7..00000000 --- a/src/FourIdx/four_index_zmq.irp.f.todo +++ /dev/null @@ -1,273 +0,0 @@ -subroutine four_index_transform_zmq(map_a,map_c,matrix_B,LDB, & - i_start, j_start, k_start, l_start, & - i_end , j_end , k_end , l_end , & - a_start, b_start, c_start, d_start, & - a_end , b_end , c_end , d_end ) - implicit none - use f77_zmq - use map_module - BEGIN_DOC -! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM) -! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld} -! Loops run over *_start->*_end - END_DOC - type(map_type), intent(in) :: map_a - type(map_type), intent(inout) :: map_c - integer, intent(in) :: LDB - double precision, intent(in) :: matrix_B(LDB,*) - integer, intent(in) :: i_start, j_start, k_start, l_start - integer, intent(in) :: i_end , j_end , k_end , l_end - integer, intent(in) :: a_start, b_start, c_start, d_start - integer, intent(in) :: a_end , b_end , c_end , d_end - - double precision, allocatable :: T(:,:), U(:,:,:), V(:,:) - double precision, allocatable :: T2d(:,:), V2d(:,:) - integer :: i_max, j_max, k_max, l_max - integer :: i_min, j_min, k_min, l_min - integer :: i, j, k, l, ik, ll - integer :: l_start_block, l_end_block, l_block - integer :: a, b, c, d - double precision, external :: get_ao_bielec_integral - integer*8 :: ii - integer(key_kind) :: idx - real(integral_kind) :: tmp - integer(key_kind), allocatable :: key(:) - real(integral_kind), allocatable :: value(:) - integer*8, allocatable :: l_pointer(:) - - ASSERT (k_start == i_start) - ASSERT (l_start == j_start) - ASSERT (a_start == c_start) - ASSERT (b_start == d_start) - - i_min = min(i_start,a_start) - i_max = max(i_end ,a_end ) - j_min = min(j_start,b_start) - j_max = max(j_end ,b_end ) - k_min = min(k_start,c_start) - k_max = max(k_end ,c_end ) - l_min = min(l_start,d_start) - l_max = max(l_end ,d_end ) - - ASSERT (0 < i_max) - ASSERT (0 < j_max) - ASSERT (0 < k_max) - ASSERT (0 < l_max) - ASSERT (LDB >= i_max) - ASSERT (LDB >= j_max) - ASSERT (LDB >= k_max) - ASSERT (LDB >= l_max) - - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - call new_parallel_job(zmq_to_qp_run_socket,'four_idx') - - integer*8 :: new_size - new_size = max(1024_8, 5_8 * map_a % n_elements ) - - integer :: npass - integer*8 :: tempspace - - tempspace = (new_size * 14_8) / (1024_8 * 1024_8) - npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space - l_block = (l_end-l_start)/npass - - ! Create tasks - ! ============ - - character(len=64), allocatable :: task - - do l_start_block = l_start, l_end, l_block - l_end_block = min(l_end, l_start_block+l_block-1) - write(task,'I10,X,I10') l_start_block, l_end_block - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) - enddo - - call zmq_set_running(zmq_to_qp_run_socket) - - PROVIDE nproc - - call omp_set_nested(.True.) - integer :: ithread - !$OMP PARALLEL NUM_THREADS(2) PRIVATE(ithread) - ithread = omp_get_thread_num() - if (ithread==0) then - call four_idx_collector(zmq_to_qp_run_socket,map_c) - else - !TODO : Put strings of map_a and matrix_b on server and broadcast - call four_index_transform_slave_inproc(map_a,map_c,matrix_B,LDB, & - i_start, j_start, k_start, l_start_block, & - i_end , j_end , k_end , l_end_block , & - a_start, b_start, c_start, d_start, & - a_end , b_end , c_end , d_end, 1 ) - endif - !$OMP END PARALLEL - - call end_parallel_job(zmq_to_qp_run_socket, 'four_idx') - - -end - - -subroutine four_idx_slave_work(zmq_to_qp_run_socket, worker_id) - use f77_zmq - implicit none - - integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket - integer,intent(in) :: worker_id - integer :: task_id - character*(512) :: msg - - integer :: i_start, j_start, k_start, l_start_block - integer :: i_end , j_end , k_end , l_end_block - integer :: a_start, b_start, c_start, d_start - integer :: a_end , b_end , c_end , d_end - - !TODO : get map_a and matrix_B from server - do - call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) - if(task_id == 0) exit - read (msg,*) LDB, & - i_start, j_start, k_start, l_start_block, & - i_end , j_end , k_end , l_end_block , & - a_start, b_start, c_start, d_start, & - a_end , b_end , c_end , d_end - - call four_index_transform_slave(map_a,map_c,matrix_B,LDB, & - i_start, j_start, k_start, l_start_block, & - i_end , j_end , k_end , l_end_block , & - a_start, b_start, c_start, d_start, & - a_end , b_end , c_end , d_end, zmq_to_qp_run_socket, & - task_id) - call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) - - enddo -end - - -BEGIN_PROVIDER [ integer, nthreads_four_idx ] - implicit none - BEGIN_DOC - ! Number of threads for 4-index transformation - END_DOC - nthreads_four_idx = nproc - character*(32) :: env - call getenv('NTHREADS_FOUR_IDX',env) - if (trim(env) /= '') then - read(env,*) nthreads_four_idx - endif - call write_int(6,nthreads_davidson,'Number of threads for 4-index transformation') -END_PROVIDER - - - -subroutine four_idx_collector(zmq_to_qp_run_socket,map_c) - use f77_zmq - use map_module - implicit none - type(map_type), intent(inout) :: map_c - - integer :: more - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - - more = 1 - zmq_socket_pull = new_zmq_pull_socket() - - do while (more == 1) - call four_idx_pull_results(zmq_socket_pull, map_c, task_id) - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) - enddo - - call end_zmq_pull_socket(zmq_socket_pull) - -end - - -subroutine four_idx_pull_results(zmq_socket_pull, map_c, task_id) - use f77_zmq - use map_module - implicit none - type(map_type), intent(inout) :: map_c - integer(ZMQ_PTR), intent(inout) :: zmq_socket_pull - - integer, intent(out) :: task_id - - integer :: rc, sze - integer*8 :: rc8 - - - rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) - if(rc /= 4) stop "four_idx_pull_results failed to pull task_id" - - rc = f77_zmq_recv( zmq_socket_pull, sze, 4, 0) - if(rc /= 4) stop "four_idx_pull_results failed to pull sze" - - integer(key_kind), allocatable :: key(:) - real(integral_kind), allocatable :: value(:) - - allocate(key(sze), value(sze)) - - rc8 = f77_zmq_recv8( zmq_socket_pull, key, key_kind*sze, 0) - if(rc8 /= key_kind*sze) stop "four_idx_pull_results failed to pull key" - - rc8 = f77_zmq_recv8( zmq_socket_pull, value, integral_kind*sze, 0) - if(rc8 /= integral_kind*sze) stop "four_idx_pull_results failed to pull value" - -! Activate if zmq_socket_pull is a REP -IRP_IF ZMQ_PUSH -IRP_ELSE - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' - stop 'error' - endif -IRP_ENDIF - - call map_update(map_c, key, value, sze, 1.d-15) ! TODO : threshold - - deallocate(key, value) -end - - - -subroutine four_idx_push_results(zmq_socket_push, key, value, sze, task_id) - use f77_zmq - use map_module - implicit none - integer, intent(in) :: sze - integer(key_kind), intent(in) :: key(sze) - real(integral_kind), intent(in) :: value(sze) - integer(ZMQ_PTR), intent(in) :: zmq_socket_push - integer, intent(in) :: task_id - - integer :: rc, sze - integer*8 :: rc8 - - - rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE) - if(rc /= 4) stop "four_idx_push_results failed to push task_id" - - rc = f77_zmq_send( zmq_socket_push, sze, 4, ZMQ_SNDMORE) - if(rc /= 4) stop "four_idx_push_results failed to push sze" - - rc8 = f77_zmq_send8( zmq_socket_push, key, key_kind*sze, ZMQ_SNDMORE) - if(rc8 /= key_kind*sze) stop "four_idx_push_results failed to push key" - - rc8 = f77_zmq_send8( zmq_socket_push, value, integral_kind*sze, 0) - if(rc8 /= integral_kind*sze) stop "four_idx_push_results failed to push value" - -! Activate if zmq_socket_push is a REP -IRP_IF ZMQ_PUSH -IRP_ELSE - rc = f77_zmq_send( zmq_socket_push, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, ' : f77_zmq_send (zmq_socket_push,...' - stop 'error' - endif -IRP_ENDIF - -end - - diff --git a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f index 153993bc..4b915963 100644 --- a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f +++ b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f @@ -126,7 +126,7 @@ subroutine ao_bielec_integrals_in_map_slave(thread,iproc) enddo integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then continue endif deallocate( buffer_i, buffer_value ) diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 2b05965f..9d884456 100644 --- a/src/Integrals_Bielec/mo_bi_integrals.irp.f +++ b/src/Integrals_Bielec/mo_bi_integrals.irp.f @@ -38,6 +38,11 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] else PROVIDE ao_bielec_integrals_in_map endif + + print *, '' + print *, 'AO -> MO integrals transformation' + print *, '---------------------------------' + print *, '' if(no_vvvv_integrals)then integer :: i,j,k,l @@ -117,12 +122,17 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] endif else -! call add_integrals_to_map(full_ijkl_bitmask_4) + call add_integrals_to_map(full_ijkl_bitmask_4) - call four_index_transform_block(ao_integrals_map,mo_integrals_map, & - mo_coef, size(mo_coef,1), & - 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & - 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) +! call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, & +! mo_coef, size(mo_coef,1), & +! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & +! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) +! +! call four_index_transform_block(ao_integrals_map,mo_integrals_map, & +! mo_coef, size(mo_coef,1), & +! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & +! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) ! ! call four_index_transform(ao_integrals_map,mo_integrals_map, & ! mo_coef, size(mo_coef,1), & diff --git a/src/MO_Basis/ao_ortho_canonical.irp.f b/src/MO_Basis/ao_ortho_canonical.irp.f index b0400f67..5d01efb9 100644 --- a/src/MO_Basis/ao_ortho_canonical.irp.f +++ b/src/MO_Basis/ao_ortho_canonical.irp.f @@ -129,7 +129,7 @@ END_PROVIDER enddo ao_ortho_canonical_num = ao_cart_to_sphe_num - call ortho_canonical (ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), & + call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), & ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num) call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, & diff --git a/src/MO_Basis/utils.irp.f b/src/MO_Basis/utils.irp.f index 4806582b..212d2b6f 100644 --- a/src/MO_Basis/utils.irp.f +++ b/src/MO_Basis/utils.irp.f @@ -55,7 +55,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output) double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:), A(:,:) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R - call write_time(output_mo_basis) + call write_time(6) if (m /= mo_tot_num) then print *, irp_here, ': Error : m/= mo_tot_num' stop 1 @@ -78,12 +78,12 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output) call lapack_diag(eigvalues,R,A,n,m) if (output) then - write (output_mo_basis,'(A)') 'MOs are now **'//trim(label)//'**' - write (output_mo_basis,'(A)') '' - write (output_mo_basis,'(A)') 'Eigenvalues' - write (output_mo_basis,'(A)') '-----------' - write (output_mo_basis,'(A)') '' - write (output_mo_basis,'(A)') '======== ================' + write (6,'(A)') 'MOs are now **'//trim(label)//'**' + write (6,'(A)') '' + write (6,'(A)') 'Eigenvalues' + write (6,'(A)') '-----------' + write (6,'(A)') '' + write (6,'(A)') '======== ================' endif if (sign == -1) then do i=1,m @@ -92,15 +92,15 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output) endif if (output) then do i=1,m - write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) + write (6,'(I8,1X,F16.10)') i,eigvalues(i) enddo - write (output_mo_basis,'(A)') '======== ================' - write (output_mo_basis,'(A)') '' + write (6,'(A)') '======== ================' + write (6,'(A)') '' endif call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1)) deallocate(A,mo_coef_new,R,eigvalues) - call write_time(output_mo_basis) + call write_time(6) mo_label = label end @@ -115,7 +115,7 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A - call write_time(output_mo_basis) + call write_time(6) if (m /= mo_tot_num) then print *, irp_here, ': Error : m/= mo_tot_num' stop 1 @@ -132,22 +132,22 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) call svd(A,lda,U,lda,D,Vt,lda,m,n) - write (output_mo_basis,'(A)') 'MOs are now **'//trim(label)//'**' - write (output_mo_basis,'(A)') '' - write (output_mo_basis,'(A)') 'Eigenvalues' - write (output_mo_basis,'(A)') '-----------' - write (output_mo_basis,'(A)') '' - write (output_mo_basis,'(A)') '======== ================' + write (6,'(A)') 'MOs are now **'//trim(label)//'**' + write (6,'(A)') '' + write (6,'(A)') 'Eigenvalues' + write (6,'(A)') '-----------' + write (6,'(A)') '' + write (6,'(A)') '======== ================' do i=1,m - write (output_mo_basis,'(I8,1X,F16.10)') i,D(i) + write (6,'(I8,1X,F16.10)') i,D(i) enddo - write (output_mo_basis,'(A)') '======== ================' - write (output_mo_basis,'(A)') '' + write (6,'(A)') '======== ================' + write (6,'(A)') '' call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1)) deallocate(A,mo_coef_new,U,Vt,D) - call write_time(output_mo_basis) + call write_time(6) mo_label = label end @@ -162,7 +162,7 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n, integer,allocatable :: iorder(:) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R - call write_time(output_mo_basis) + call write_time(6) if (m /= mo_tot_num) then print *, irp_here, ': Error : m/= mo_tot_num' stop 1 @@ -213,21 +213,21 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n, print*,'' enddo - write (output_mo_basis,'(A)') 'MOs are now **'//trim(label)//'**' - write (output_mo_basis,'(A)') '' - write (output_mo_basis,'(A)') 'Eigenvalues' - write (output_mo_basis,'(A)') '-----------' - write (output_mo_basis,'(A)') '' - write (output_mo_basis,'(A)') '======== ================' + write (6,'(A)') 'MOs are now **'//trim(label)//'**' + write (6,'(A)') '' + write (6,'(A)') 'Eigenvalues' + write (6,'(A)') '-----------' + write (6,'(A)') '' + write (6,'(A)') '======== ================' do i = 1, m - write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) + write (6,'(I8,1X,F16.10)') i,eigvalues(i) enddo - write (output_mo_basis,'(A)') '======== ================' - write (output_mo_basis,'(A)') '' + write (6,'(A)') '======== ================' + write (6,'(A)') '' call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1)) deallocate(mo_coef_new,R,eigvalues) - call write_time(output_mo_basis) + call write_time(6) mo_label = label SOFT_TOUCH mo_coef mo_label @@ -261,12 +261,12 @@ subroutine mo_sort_by_observable(observable,label) enddo enddo - write (output_mo_basis,'(A)') 'MOs are now **'//trim(label)//'**' - write (output_mo_basis,'(A)') '' + write (6,'(A)') 'MOs are now **'//trim(label)//'**' + write (6,'(A)') '' deallocate(mo_coef_new,value) -! call write_time(output_mo_basis) +! call write_time(6) mo_label = label SOFT_TOUCH mo_coef mo_label diff --git a/src/Nuclei/inertia.irp.f b/src/Nuclei/inertia.irp.f new file mode 100644 index 00000000..c79fa243 --- /dev/null +++ b/src/Nuclei/inertia.irp.f @@ -0,0 +1,33 @@ +BEGIN_PROVIDER [ double precision, inertia_tensor, (3,3) ] + implicit none + BEGIN_DOC + ! Inertia tensor + END_DOC + integer :: i,j,k + inertia_tensor = 0.d0 + do k=1,nucl_num + inertia_tensor(1,1) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2))**2 + (nucl_coord(k,3)-center_of_mass(3))**2) + inertia_tensor(2,2) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,3)-center_of_mass(3))**2) + inertia_tensor(3,3) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,2)-center_of_mass(2))**2) + inertia_tensor(1,2) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,2)-center_of_mass(2)) ) + inertia_tensor(1,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,3)-center_of_mass(3)) ) + inertia_tensor(2,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2)) * (nucl_coord(k,3)-center_of_mass(3)) ) + enddo + inertia_tensor(2,1) = inertia_tensor(1,2) + inertia_tensor(3,1) = inertia_tensor(1,3) + inertia_tensor(3,2) = inertia_tensor(2,3) +END_PROVIDER + + BEGIN_PROVIDER [ double precision, inertia_tensor_eigenvectors, (3,3) ] +&BEGIN_PROVIDER [ double precision, inertia_tensor_eigenvalues , (3) ] + implicit none + BEGIN_DOC + ! Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation. + END_DOC + integer :: k + call lapack_diagd(inertia_tensor_eigenvalues,inertia_tensor_eigenvectors,-inertia_tensor,3,3) + inertia_tensor_eigenvalues = -inertia_tensor_eigenvalues + print *, 'Rotational constants (GHZ):' + print *, (1805.65468542d0/(inertia_tensor_eigenvalues(k)+1.d-32), k=1,3) +END_PROVIDER + diff --git a/src/Nuclei/nuclei.irp.f b/src/Nuclei/nuclei.irp.f index 307a9610..3528bf50 100644 --- a/src/Nuclei/nuclei.irp.f +++ b/src/Nuclei/nuclei.irp.f @@ -31,26 +31,26 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' double precision, parameter :: a0= 0.529177249d0 - call write_time(output_Nuclei) - write(output_Nuclei,'(A)') '' - write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)' - write(output_Nuclei,'(A)') '===============================' - write(output_Nuclei,'(A)') '' - write(output_Nuclei,ft) & + call write_time(6) + write(6,'(A)') '' + write(6,'(A)') 'Nuclear Coordinates (Angstroms)' + write(6,'(A)') '===============================' + write(6,'(A)') '' + write(6,ft) & '================','============','============','============','============' - write(output_Nuclei,*) & + write(6,*) & ' Atom Charge X Y Z ' - write(output_Nuclei,ft) & + write(6,ft) & '================','============','============','============','============' do i=1,nucl_num - write(output_Nuclei,f) nucl_label(i), nucl_charge(i), & + write(6,f) nucl_label(i), nucl_charge(i), & nucl_coord(i,1)*a0, & nucl_coord(i,2)*a0, & nucl_coord(i,3)*a0 enddo - write(output_Nuclei,ft) & + write(6,ft) & '================','============','============','============','============' - write(output_Nuclei,'(A)') '' + write(6,'(A)') '' endif @@ -148,7 +148,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ] PROVIDE mpi_master nucl_coord nucl_charge nucl_num if (disk_access_nuclear_repulsion.EQ.'Read') then logical :: has - + if (mpi_master) then call ezfio_has_nuclei_nuclear_repulsion(has) if (has) then @@ -170,118 +170,95 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ] else - - integer :: k,l - double precision :: Z12, r2, x(3) - nuclear_repulsion = 0.d0 - do l = 1, nucl_num - do k = 1, nucl_num - if(k == l) then - cycle - endif - Z12 = nucl_charge(k)*nucl_charge(l) - x(1) = nucl_coord(k,1) - nucl_coord(l,1) - x(2) = nucl_coord(k,2) - nucl_coord(l,2) - x(3) = nucl_coord(k,3) - nucl_coord(l,3) - r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3) - nuclear_repulsion += Z12/dsqrt(r2) - enddo - enddo - nuclear_repulsion *= 0.5d0 + + integer :: k,l + double precision :: Z12, r2, x(3) + nuclear_repulsion = 0.d0 + do l = 1, nucl_num + do k = 1, nucl_num + if(k == l) then + cycle + endif + Z12 = nucl_charge(k)*nucl_charge(l) + x(1) = nucl_coord(k,1) - nucl_coord(l,1) + x(2) = nucl_coord(k,2) - nucl_coord(l,2) + x(3) = nucl_coord(k,3) - nucl_coord(l,3) + r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3) + nuclear_repulsion += Z12/dsqrt(r2) + enddo + enddo + nuclear_repulsion *= 0.5d0 end if - call write_time(output_Nuclei) - call write_double(output_Nuclei,nuclear_repulsion, & - 'Nuclear repulsion energy') - + call write_time(6) + call write_double(6,nuclear_repulsion,'Nuclear repulsion energy') + if (disk_access_nuclear_repulsion.EQ.'Write') then if (mpi_master) then - call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion) + call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion) endif endif + + END_PROVIDER -BEGIN_PROVIDER [ character*(128), element_name, (78)] - BEGIN_DOC - ! Array of the name of element, sorted by nuclear charge (integer) - END_DOC - element_name(1) = 'H' - element_name(2) = 'He' - element_name(3) = 'Li' - element_name(4) = 'Be' - element_name(5) = 'B' - element_name(6) = 'C' - element_name(7) = 'N' - element_name(8) = 'O' - element_name(9) = 'F' - element_name(10) = 'Ne' - element_name(11) = 'Na' - element_name(12) = 'Mg' - element_name(13) = 'Al' - element_name(14) = 'Si' - element_name(15) = 'P' - element_name(16) = 'S' - element_name(17) = 'Cl' - element_name(18) = 'Ar' - element_name(19) = 'K' - element_name(20) = 'Ca' - element_name(21) = 'Sc' - element_name(22) = 'Ti' - element_name(23) = 'V' - element_name(24) = 'Cr' - element_name(25) = 'Mn' - element_name(26) = 'Fe' - element_name(27) = 'Co' - element_name(28) = 'Ni' - element_name(29) = 'Cu' - element_name(30) = 'Zn' - element_name(31) = 'Ga' - element_name(32) = 'Ge' - element_name(33) = 'As' - element_name(34) = 'Se' - element_name(35) = 'Br' - element_name(36) = 'Kr' - element_name(37) = 'Rb' - element_name(38) = 'Sr' - element_name(39) = 'Y' - element_name(40) = 'Zr' - element_name(41) = 'Nb' - element_name(42) = 'Mo' - element_name(43) = 'Tc' - element_name(44) = 'Ru' - element_name(45) = 'Rh' - element_name(46) = 'Pd' - element_name(47) = 'Ag' - element_name(48) = 'Cd' - element_name(49) = 'In' - element_name(50) = 'Sn' - element_name(51) = 'Sb' - element_name(52) = 'Te' - element_name(53) = 'I' - element_name(54) = 'Xe' - element_name(55) = 'Cs' - element_name(56) = 'Ba' - element_name(57) = 'La' - element_name(58) = 'Ce' - element_name(59) = 'Pr' - element_name(60) = 'Nd' - element_name(61) = 'Pm' - element_name(62) = 'Sm' - element_name(63) = 'Eu' - element_name(64) = 'Gd' - element_name(65) = 'Tb' - element_name(66) = 'Dy' - element_name(67) = 'Ho' - element_name(68) = 'Er' - element_name(69) = 'Tm' - element_name(70) = 'Yb' - element_name(71) = 'Lu' - element_name(72) = 'Hf' - element_name(73) = 'Ta' - element_name(74) = 'W' - element_name(75) = 'Re' - element_name(76) = 'Os' - element_name(77) = 'Ir' - element_name(78) = 'Pt' + BEGIN_PROVIDER [ character*(4), element_name, (0:127)] +&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ] + BEGIN_DOC + ! Array of the name of element, sorted by nuclear charge (integer) + END_DOC + integer :: iunit + integer, external :: getUnitAndOpen + character*(128) :: filename + if (mpi_master) then + call getenv('QP_ROOT',filename) + filename = trim(filename)//'/data/list_element.txt' + iunit = getUnitAndOpen(filename,'r') + element_mass(:) = 0.d0 + do i=0,127 + write(element_name(i),'(I4)') i + enddo + character*(80) :: buffer, dummy + do + read(iunit,'(A80)',end=10) buffer + read(buffer,*) i ! First read i + read(buffer,*) i, element_name(i), dummy, element_mass(i) + enddo + 10 continue + close(10) + endif + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( element_name, 128*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read element_name with MPI' + endif + call MPI_BCAST( element_mass, 128, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read element_name with MPI' + endif + IRP_ENDIF + END_PROVIDER + +BEGIN_PROVIDER [ double precision, center_of_mass, (3) ] + implicit none + BEGIN_DOC + ! Center of mass of the molecule + END_DOC + integer :: i,j + double precision :: s + center_of_mass(:) = 0.d0 + s = 0.d0 + do i=1,nucl_num + do j=1,3 + center_of_mass(j) += nucl_coord(i,j)* element_mass(int(nucl_charge(i))) + enddo + s += element_mass(int(nucl_charge(i))) + enddo + s = 1.d0/s + center_of_mass(:) = center_of_mass(:)*s +END_PROVIDER + diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f index 6e1b9565..29d8784f 100644 --- a/src/Utils/LinearAlgebra.irp.f +++ b/src/Utils/LinearAlgebra.irp.f @@ -81,10 +81,11 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) + D(:) = dsqrt(D(:)) m=n do i=1,n if ( D(i) >= 1.d-6 ) then - D(i) = 1.d0/dsqrt(D(i)) + D(i) = 1.d0/D(i) else m = i-1 print *, 'Removed Linear dependencies below:', 1.d0/D(m) @@ -101,25 +102,19 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) endif enddo - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(S,U,D,Vt,n,C,m) & - !$OMP PRIVATE(i,j) - - !$OMP DO do j=1,n do i=1,n S(i,j) = U(i,j)*D(j) enddo + enddo + + do j=1,n do i=1,n U(i,j) = C(i,j) enddo enddo - !$OMP END DO - !$OMP END PARALLEL - - call dgemm('N','N',n,m,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1)) + call dgemm('N','N',n,n,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1)) deallocate (U, Vt, D, S) end diff --git a/src/ZMQ/put_get.irp.f b/src/ZMQ/put_get.irp.f index 4086b8ed..40d2e881 100644 --- a/src/ZMQ/put_get.irp.f +++ b/src/ZMQ/put_get.irp.f @@ -51,6 +51,7 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_ integer*8 :: rc8 character*(256) :: msg + PROVIDE zmq_state ! Success zmq_get_dvector = 0 diff --git a/src/ZMQ/utils.irp.f b/src/ZMQ/utils.irp.f index 5309fa4e..570cf30f 100644 --- a/src/ZMQ/utils.irp.f +++ b/src/ZMQ/utils.irp.f @@ -691,19 +691,17 @@ integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) connect_to_taskserver = -1 end -integer function disconnect_from_taskserver(zmq_to_qp_run_socket, & - zmq_socket_push, worker_id) +integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id) use f77_zmq implicit none BEGIN_DOC ! Disconnect from the task server END_DOC integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket - integer(ZMQ_PTR), intent(in) :: zmq_socket_push integer, intent(in) :: worker_id integer :: rc, sze - character*(64) :: message, reply, state + character*(512) :: message, reply, state disconnect_from_taskserver = 0